Thermally-assisted-occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explore the time-dependent (TD) properties of electronic systems (e.g., subject to an intense laser pulse), in this work, we propose a real-time (RT) extension of TAO-DFT, denoted as RT-TAO-DFT. Besides, we employ RT-TAO-DFT to study the high-order harmonic generation (HHG) spectra and related TD properties of molecular hydrogen H2 at the equilibrium and stretched geometries, aligned along the polarization of an intense linearly polarized laser pulse. The TD properties obtained with RT-TAO-DFT are compared with those obtained with the widely used time-dependent Kohn-Sham (TDKS) method. In addition, issues related to the possible spin-symmetry breaking effects in the TD properties are discussed.

For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally-assisted-occupation density functional theory (TAO-DFT) has been recently found to outperform the widely used Kohn-Sham density functional theory, when the conventional exchange-correlation energy functionals are employed. Aiming to explore solvation effects on the ground-state properties of nanomolecules with multi-reference character at a minimal computational cost, we combine TAO-DFT with the polarizable continuum model (PCM). To show its usefulness, TAO-DFT-based PCM (TAO-PCM) is employed to study the electronic properties of linear acenes in three different solvents (toluene, chlorobenzene, and water). According to TAO-PCM, in the presence of these solvents, the smaller acenes should have nonradical nature, and the larger acenes should have increasing polyradical nature, showing remarkable similarities to the past findings in the gas phase.

In this computational study, we investigate the electronic properties of zigzag graphene nano-parallelograms (GNPs), which are parallelogram-shaped graphene nanoribbons of various widths and lengths, using thermally-assisted-occupation density functional theory (TAO-DFT). Our calculations reveal a monotonic decrease in the singlet-triplet energy gap as the GNP length increases. The GNPs possess singlet ground states for all the cases examined. With the increase of GNP length, the vertical ionization potential and fundamental gap decrease monotonically, while the vertical electron affinity increases monotonically. Besides, as the GNP length increases, the symmetrized von Neumann entropy increases monotonically, denoting an increase in the degree of multi-reference character associated with ground-state GNPs. The occupation numbers and real-space representation of active orbitals indicate that there is a transition from the nonradical nature of the shorter GNPs to the increasing polyradical nature of the longer GNPs. In addition, the edge/corner localization of active orbitals is found for the wider and longer GNPs.

In this paper, the synthesis of two novel luminescent Eu3+ ion complexes [Eu(TFT)3(phen) (1) and Eu(TFT)3(bpy)•Hex (2)] based on the combination of 2-(2,2,2-trifluoroethyl)-1-tetralone (TFT), containing n-donor ligands (1,10-phenanthroline or 2,2'-Bipyridine) and Eu3+ ion is reported herein, and their structural features are discussed on the basis of X-ray crystallographic and thermal analyses. We observed that the ligands transfer energy effectively to the metal center by fluorescence, IR and UV spectrograms studies. The structures and properties of complexes 1-2 were optimized by the DFT theoretical calculation, and the calculation results were consistent with the experimental X-ray structure data and spectral analysis.

Tao and Ming (name) or Tao and Yan (language or speech) is an inseparable pair of important concepts in traditional Chinese language philosophy. In LaoTze’s opinion, Tao could not be spoken out, and language or speech could not reach Tao’s essence. Yan and Tao are separated from each other, and they are paradoxical. All the confusion derives from Yan regardless of how delicate they are. Tao can be expressed in words, but it will never be expressed through common languages. In this article, Tao is regarded as a human being’s thoughts or intentions and is even considered to be the origin of the real world. Language can express people’s thought, although it has some limitations. There exist some contradictions between the real word and the world expressed in words. To enable people to better understand the existence of the real world from multiple perspectives at the language or linguistic level without being constrained by words, this article studies LaoTze’s linguistic philosophy reflected in his opinion on the relationship between Tao and Yan and makes a comparative analysis of modern Western language philosophers’ stand on language (or speech) and existence.

Motivated by empirical observations, we propose a possible extension of Gibrat's law. By applying it into the random growth theory of income distribution (Gabaix, 2009), we find that the income distribution is described by a generalized Pareto-type distribution (GPD) with three parameters. We observe that there is a parameter /elta in the GPD that plays a key role in determining the shape of income distribution. By using the Kolmogorov-Smirnov test, we empirically show that, for typical market-economy countries, /elta is close to 0 significantly, such that the income distribution is characterized by a two-class pattern in which the bottom 90% of the population is approximated by an exponential distribution and the richest 1%~3% is approximated by an asymptotic power law. However, we empirically find that, for China both in planned economy period and in early stages of market reformation (from 1978 to 1990), /elta is significantly deviated from 0, such that the bottom of the population no longer conforms to an exponential distribution.

Accompanied by increasing population growth and urban sprawl, most coastal cities are unprecedentedly vulnerable to climate change and its impacts, such as sea level rise, increasing extreme storm events, and coastal flooding. Coastal resilience and sustainable development are antidotes to vulnerability; they aim to enhance the adaptive capability of absorbing disturbances and resisting uncertainty. This study explores building a quantitative assessment framework to measure resilience and provide an objective and comparable method to understand the strengths and weaknesses in a given region. The proposed 25 resilience indicators incorporate the aspects of essential livelihood protection, infrastructure and natural resource maintenance, emergency facilities and institutions, floodplain management regulations, and adaptive planning process. Each indicator is assigned the resilience quality that includes robustness, resourcefulness, redundancy, and rapidity. The aggregated resilience quality scoring reflects the systematic performance of the city to cope with the coastal hazards. The innovative part of this framework is combining hazard mitigation measures, climate adaptation strategies, and sustainable development goals together to achieve a comprehensive assessment method. In the case of New Haven, the resilience assessment is taken as a practical monitoring tool and decision-making support.

Abstract In order to solve the problem that it is difficult to obtain the accurate trigger signal moment when using the time difference of UAV flight acoustic signals collected by acoustic sensors arranged in advance to locate the position of UAVs when they cannot be tracked by radar and are difficult to be observed by the human eye, an acoustic source localisation method with improved empirical modal decomposition (REMD) under an adaptive frequency window is proposed. Firstly, the collected UAV flight signals are smoothed and filtered, then the robust empirical modal decomposition (REMD) is used for IMF modal decomposition and spectral analysis of the collected signals, and a panning frequency window with variable bandwidth is introduced for corresponding frequency locking and extracting the IMFs; the GWO optimisation is used and the sliding metrics are set to determine the position of the panning frequency window automatically; finally, the extracted Finally, the extracted IMF components are reconstructed according to the criterion, and the trigger signal moments in the reconstructed IMF components are resolved and recorded, and the algorithm is used to calculate the difference between the reception moments of different sensors; for the traditional sound source localisation algorithms with a small detection range, which are prone to fall into the no-solution or false-solution, i.e., unable to achieve the localisation, a weighted least-squares-based Chan-Taylor algorithm is proposed for the localisation computation, and a weighted least-squares algorithm is proposed for the localisation computation, through the Inputting the sensor delay parameter and solving the linear equation system to get the target position information; finally, this paper verifies the robustness and performance of the design method with simulated and actual signals. The results show that the maximum positioning error is no more than 5% in an area with a side length of 15m in the measurement area. With the improved accuracy of time delay estimation, the positioning simulation results meet the positioning requirements even though the positioning error is further expanded when the measurement area is further expanded.

Molecules sourced from marine environments hold immense promise for the development of novel therapeutic drugs, owing to their distinctive chemical compositions and valuable medicinal attributes. Notably, Talarolide A and Talaropeptides A-D have gained recent attention as potential candidates for pharmaceutical applications. This study aims to explore the chemical reactivity of Talarolide A and Talaropeptides A-D through the application of molecular modeling and computational chemistry techniques, specifically employing Conceptual Density Functional Theory (CDFT). By investigating their chemical behaviors, the study seeks to contribute to the understanding of the potential pharmacological uses of these marine-derived compounds. The investigation involves the utilization of molecular modeling and computational chemistry tools, with a specific focus on Conceptual DFT. These techniques are applied to examine the chemical reactivity of Talarolide A and Talaropeptides A-D, shedding light on their potential for interacting with various biological targets. The research reveals insights into the chemical reactivity of Talarolide A and Talaropeptides A-D, uncovering active reaction sites and potential biological targets. Talarolide A demonstrates robust anti-inflammatory properties and antitumor activity against diverse cancer cell lines, while Talaropeptide A displays antimicrobial efficacy against both bacteria and fungi. The study underscores the significance of comprehending the chemical reactivity of natural marine products for advancing pharmaceutical development. By employing computational tools such as Conceptual DFT, this research uncovers crucial information about the active sites and potential targets of Talarolide A and Talaropeptides A-D. The findings contribute to the broader understanding of marine-derived peptides and their prospects as pharmaceutical agents, though further investigations are necessary to fully elucidate their pharmacological attributes.

This paper systematically examines Chinese academic discourse that concurrently addresses Indonesia and Timor-Leste, analysing 137 articles from the China National Knowledge Infrastructure (CNKI) and indexed by the Chinese Social Sciences Citation Index (CSSCI). The analysis reveals significant publication trends, particularly during periods of heightened geopolitical and economic engagement, such as the global expansion of the Belt and Road Initiative (BRI). It identifies predominant themes such as economic cooperation, security concerns, and historical-cultural dynamics. The findings highlight China’s strategic interests and leadership aspirations in Southeast Asia， providing insights into how Chinese scholars perceive and articulate China’s strategic interests and diplomatic efforts in the region involving Indonesia and Timor-Leste.

This paper provides attempts to formalize Hayek’s theory of knowledge. It has been theoretically shown that exponential income distribution is a spontaneous order of the well-functioning market economy. We show that this theoretical result is supported by the empirical evidence from the United Kingdom and China. In particular, we empirically show how the income structure of China evolved towards an exponential distribution after the market-oriented economic reformation. Furthermore, we strictly prove that, if the income structure of an economy obeys an exponential distribution, the income summation over all households leads to an aggregate production function with Hicks-neutral-like technical progress, in which the technology factor is exactly equal to society’s information stock that is a result of combining all of decentralized decisions.

In this study, we investigate the behavior of randomly moving particles with a defined average energy, focusing on their biased motion around a specific point. These particles' velocity magnitudes follow a Maxwell distribution with a specific scale parameter. Our analysis derives the stochastic rotation rules for these particles and introduces the Ito equation conditions for biased stochastic rotation at a given curl value. We also consider the special relativistic-like effects in this context. The findings are validated through a representative example.

We show that an exponential income distribution will emerge spontaneously in a peer-to-peer economic network that shares the publicly available technology. Based on this finding, we identify the exponential income distribution as the benchmark structure of the well-functioning market economy. However, a real market economy may deviate from the well-functioning market economy. We show that the deviation is partly reflected as the invalidity of exponential distribution in describing the super-low income class that involves unemployment. In this regard, we find, theoretically, that the lower-bound u of exponential income distribution has a linear relationship with (per capita) unemployment compensation. In this paper, we test this relationship for the United Kingdom from 2001 to 2015. Our empirical investigation confirms that the income structure of low and middle classes (about 90% of populations) in the United Kingdom exactly obeys exponential distribution, in which the lower-bound u is exactly in line with the evolution of unemployment compensation.

In a particle swarm with a fixed kinetic energy, the constituent particles move randomly and their velocity magnitudes follow a Maxwell distribution characterized by specific parameters. Within a certain time frame, particles in a sub-swarm may exhibit a bias in their movement direction. Thus, the particles may exhibit a special characteristic (biased random motion), where the group velocity in a particular direction remains constant u. For this biased particle swarm, composed of randomly moving particles with a fixed average speed c, particles have a higher probability of moving in a specific direction. Conversely, their likelihood of moving in all other directions is equally reduced. This study starts from the perspective of biased random walks and using Mathematica software proves that the diffusion rate of particles (in the reference frame R_u observed from R₀) in all directions is slower than that of an unbiased particle swarm with the same average speed c. Specifically, the degree of reduction is determined by the Lorentz-like factor. Lastly, we present the Ito equation for this biased random motion and provide associated verification examples. This study aims to serve as a reference for comprehending the underlying principles of the special relativity effect.

The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we performed quantum chemical calculations of m[dmaphPcAg]q complexes with charges q = +1 to -2 in the two lowest spin states m, of a free ligand and its dehydrogenated/deprotonated products m[dmaphPcHn]q, n = 2 to 0, q= 0, -1 or -2, in the lowest spin states m. The calculated electronic structures and electron transitions of all the optimized structures in CHCl3 solutions are compared with experimental EPR and UV-vis spectra, respectively. The unstable 3[dmaphPcAg]+ species deduced only from previous EPR spin trap experiments was identified. In addition to 2[dmaphPcAg]0, our results suggest the coexistence of both reaction intermediates 1[dmaphPcAg]- and 3[dmaphPcAg]- in reaction solutions. Silver nanoparticle formation is a weak point of the supposed reaction mechanism from the energetic, stereochemistry, and electronic structure points of view.

This paper presents an optimized energy management strategy for Li-ion power batteries used on electric vehicles (EVs) at low temperatures. Under low-temperature environments, EVs suffer a sharp driving range loss resulted from the energy and power capability reduction of the battery. Simultaneously, because of Li plating, battery degradation becomes an increasing concern as temperature drops. All these factors could greatly increase the total vehicle operation cost. Prior to battery charging and vehicle operating, preheating battery to a battery-friendly temperature is an approach to promote energy utilization and reduce total cost. Based on the proposed LiFePO4 battery model, the total vehicle operation cost under certain driving cycles is quantified in the present paper. Then given a certain ambient temperature, a target temperature of preheating is optimized under the principle of minimizing total cost. As for the preheating method, a liquid heating system is also implemented on an electric bus. Simulation results show that the preheating process becomes increasingly necessary with a decreasing ambient temperature; however, the preheating demand declines as driving range grows. Vehicle tests verify that the preheating management strategy proposed in this paper is able to save total vehicle operation cost.

The development of computational acoustics allows simulation of sound generation and propagation in complex environment. In particular, meshfree methods are widely used to solve acoustics problems through arbitrarily distributed field points and approximation smoothness flexibility. As a Lagrangian meshfree method, smoothed particle hydrodynamics (SPH) method reduce the difficulty in solving problems with deformable boundaries, complex topologies, or multiphase medium. The traditional SPH method has been applied in acoustic simulation. This study presents the corrective smoothed particle method (CSPM), which is a combination of SPH kernel estimate and Taylor series expansion. The CSPM is introduced as a Lagrangian approach to improve accuracy in solving acoustic wave equations in the time domain. Moreover, a boundary treatment technique based on the hybrid meshfree and finite difference time domain (FDTD) method is proposed to represent different acoustic boundaries with particles. To model sound propagation in pipes with different boundaries, soft, rigid, and absorbing boundary conditions are built with this technique. Numerical results show that the CSPM algorithm is consistent and demonstrates convergence with exact solutions. Main computational parameters are discussed, and different boundary conditions are validated to be effective for benchmark problems in computational acoustics.

A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Theoretically, an ideal crystal of ice X only has one peak at 998 cm-1 for Raman scattering and two peaks at 450 cm-1 and 1507 cm-1 for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII/VIII and ice X. Despite much experimental and theoretical work on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

It is always a difficult task to assign the peaks recorded from vibrational spectrum. Herein we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV and can be referenced as inelastic neutron scattering (INS), IR, and Raman experimental spectrum. The INS spectrum is proportional to phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with experimental data, we identified the relative frequency and made scientific assignments by normal vibration modes analysis. The debating two hydrogen bond (H-bond) peaks among ice phases from INS have been discussed and the dynamic process of H-bond vibrations were found to be classified into two basic modes. we deduce that two H-bond modes are a general rule among ice family and more works are ongoing to investigate this subject.

Aiming at the removal of radioactive cobalt ions from water by graphene oxide (GO), the adsorption mechanism of Co2+ on graphene oxide was analyzed using the quantum chemical calculation software Gaussian 16 based on the density functional theory. The influence of material structure factors such as carboxyl group, hydroxyl group, epoxy group and graphene sheet as well as external environmental factors such as pH, temperature and interfering ions on the adsorption effect was determined, and the influence of external environment was verified through experiments. Through calculation and experiment, it was found that the existence of oxygen-containing functional groups on graphene oxide can improve the adsorption efficiency of the materialappropriately,and increasing pH under acidic conditions was also helpful to improve the adsorption effect, and the material had certain selectivity for Co2+, the adsorption capacity and selectivity could be further improved when it was modified by increasing hydroxyl group.

Time and space are fundamental concepts for characterizing and understanding our world. Despite of continuous curiosity and extensive studies, the nature of time and space remains elusive, and the underlying quantum structure is unclear. Here we propose a molecular model based on energy space decomposition to incorporate time and space synthetically in a unified framework. In the proposed model, the multipole expansion of action mapped to energy modules in scalar, vector, and matrix forms, results in the generators of time, space, and a material framework, cloud. And the invariance of time, space and cloud transformation corresponds to the conservation of energy, momentum, and mass, respectively. The classification of energy modules reveals a periodicity of energy elements, which constructs a hierarchical world in a molecular framework with dynamics represented by energy transformations. Here the role of time and space could switch from each other, and motion is attributed to the coupling of particle with intermediate bosons, corresponding to energy transformations among different energy modules. The application on Bohr model demonstrates that this picture provides a consistent classical interpretation to the foundation of quantum mechanics, and suggests an atomic model for gravitation.

The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form.

Low-dimensional carbon-based (LDC) materials have attracted extensive research attentions in electrocatalysis because of their unique advantages such as structural diversity, low cost, and chemical tolerance. They have been widely used in a broad range of electrochemical reactions to relief environmental pollution and energy crisis. Typical examples include hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO₂RR), and nitrogen reduction reaction (NRR). Traditional “trial and error” strategies seriously slowed down the rational design of electrocatalysts for these important applications. Recent studies show that the combination of density functional theory (DFT) calculations and experimental research is capable of accurately predicting the structures of electrocatalysts, thus could reveal the catalytic mechanisms. Herein, current well-recognized collaboration methods of theory and practice are reviewed. The history of modern DFT, commonly used calculation methods, and basic functionals are briefly summarized. Special attention is paid to descriptors that are widely accepted as a bridge links the structure and activity, and the breakthroughs for high-volume accurate prediction of electrocatalysts. Importantly, correlating multiple descriptors are used to systematically describe the complicated interfacial electrocatalytic processes of LDC catalysts. In addition, machine learning and high-throughput simulations are crucial in assisting the discovery of new multiple descriptors and reaction mechanisms. This review will guide the further development of LDC electrocatalysts for extended applications from the aspect of DFT computations.

Computation of Discrete Fourier Transform (DFT) is a challenging task. Especially, on computational machines/embedded systems where resources are limited. The importance of Fourier Transform (FT) cannot be denied in the field of signal processing. This paper proposes a technique that can compute Discrete Fourier Transforms for a matrice or vector with the help of matrix multiplication. Moreover, this paper discusses the trivial methods used for computation of DFT along with methods based on matrix multiplication used to compute discrete Fourier Transform in addition to the shortcomings. The proposed method can help in the calculation of a Discrete Fourier Transformation matrix by truncation of values from the proposed generic method which can help in computing DFT of varying lengths of vectors. On legacy computing machines and programming environments, having support for matrix multiplication, the proposed methodology can be implemented.

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The re-sults calculated by the software were compared to experimental results from the literature. Both Computational and experimental results were exhibited as tables. Also some calculated results such as HOMO-LUMO boundary orbitals and electrostatic potential map, were given as graphics and pictures.

PTB7-Th is an important donor copolymer used in construction of many organic devices and other industrial applications. In this work, we investigate the structure and energetics of PTB7-Th. We employ density functional theory (DFT) (B3LYP), dispersion corrected DFT (B3LYP-D3) and long-range corrected DFT (CAM-B3LYP, LC-BLYP, and ωB97xD) to analyze the conformational structures and their corresponding energies to determine the lowest energy state of PTB7-Th. The role of the alkane side chains is carefully investigated. Our findings indicate that, when branched ethylhexyl side chains are present, the lowest energy structure of PTB7-Th has fluorine in the same plane and the same side as the double bonded oxygen in the TT-CF part of the monomer and S-C-C-S dihedral angles along the chain backbone are cis-like having values in the range of 20-30 degrees in most cases. Without these side chains the polymer, not unexpectedly, has many near conformational degeneracies.

Flexible implementations of Monte Carlo Tree Search (MCTS), combined with domain specific knowledge and hybridization with other search algorithms, can be a very powerful for the solution of problems in complex planning. We introduce mctreesearch4j, a standard MCTS implementation written as a standard JVM library following key design principles of object oriented programming. We define key class abstractions allowing the MCTS library to flexibly adapt to any well defined Markov Decision Process or turn-based adversarial game. Furthermore, our library is designed to be modular and extensible, utilizing class inheritance and generic typing to standardize custom algorithm definitions. We demon- strate that the design of the MCTS implementation provides ease of adaptation for unique heuristics and customization across varying Markov Decision Process (MDP) domains. In addition, the implementation is reasonably performant and accurate for standard MDP’s. In addition, via the implementation of mctreesearch4j, the nuances of different types of MCTS algorithms are discussed.

In this nano era, nanomaterials and nanostructures are popular in developing novel functional materials. However, the combinations of nanoproducts with materials at micro and macro scale can open new routes for conceiving novel materials with an improved or even new functional performances. In this study, a brand-new hybrid, containing both nanofibers and particles having a microsize, was fabricated using a sequential electrohydrodynamic atomization (EHDA) process. Firstly, the microparticles loaded with drug (berberine hydrochloride, BH) molecules in the cellulose acetate (CA) were fabricated using a solution electrospraying process. Later, these microparticles were suspended into a co-dissolved solution containned BH and a hydrophilic polymer (polypyrrolidone, PVP), and were co-electrospun into the nanofiber/microparticle hybrids. The EHDA processes were clearly recorded, and the resultant products showed a typical hybrid topography, with microparticles distributed all over the nanofibers, which was demonstrated by SEM assessments. FTIR and XRD demonstrated that the components within the hybrids were presented in an amorphous state and have fine compatibility with each other. In vitro dissolution tests verified that the hybrids were able to provide the designed dula-step drug release profiles, a combination of the fast release step of BH from the hydrophilic PVP nanofibers through an erosion mechanism and the sustained release step of BH from the insoluble CA microparticles via a typical Fickian diffusion mechanism. The present protocols pave a new way for developing trans-scale functional materials.

A co-curing resin system consisting of 9368 epoxy resin for prepreg and 6808 epoxy resin for resin transfer molding (RTM) was developed. A corresponding preparation method of novel polymer composite bolted T-joint with internal skeleton and external skin was proposed based on prepreg-RTM co-curing process, and novel T-joints were fabricated. A series of conventional configuration T-joints based on RTM process and T-joints made of 2A12 aluminum alloy were prepared simultaneously. Bending performances were studied on these T-joints experimentally. The results indicate that 9368 epoxy resin and 6808 epoxy resin exhibit good compatibility in rheological and thermophysical properties. The novel T-joints prepared with prepreg-RTM co-curing process show no obvious fiber local winding or resin-rich regions inside, and the interface quality between internal skeleton and external skin is excellent. The main failure modes of the novel T-joint under bending load include separation of skin and skeleton and fracture along the thickness on the base panel; the skeleton carries the main bending load, but there is still load transfer between external skin and internal skeleton through their interface. The internal damages of the novel T-joint are highly consistent with surface damages observed visually, facilitating the detection and timely discovery of damages. The initial stiffness, damage initiation load, and ultimate load of the novel T-joint are 1.65 times, 5.89 times, and 3.45 times that of conventional T-joint, respectively. When considering the influence of density, the relative initial stiffness and relative ultimate load of the novel T-joint are 1.44 times and 2.07 times that of aluminum alloy T-joint, respectively.

A set of polymer composite bolted T-joints with novel configuration consisting of internal skeleton and external skin was fabricated using a prepreg-RTM co-curing molding process. Experiments were conducted to study their mechanical properties under bending load. A finite element model with a polymer resin area between the skin and skeleton was established and verified by the experimental results. Then, the damage propagation process and failure mechanism of the joint and the influence of three factors related to the layer characteristics of the skin and skeleton were investigated by the validated models. The results show that the bending stiffness and the yield limit load of the novel composite T-joint are 0.81 times and 1.65 times that of the 2A12 aluminum T-joint respectively, while at only 55.4% of its weight. The damage of the joint initiates within the resin area and leads to a degradation of the joint bending performances. The preferred stacking sequence of the skeleton is [0/+45/90/-45]ns when primarily subjected to bending loads. The decrease in bending performances is within 5% with the inclining angle of the skeleton less than 12 degrees. The more layers of 90° in the skin, the better bending performances of the joints, while the more layer of 0°, the poorer bending performances.

Knowledge about the formation energies of compounds is essential to derive phase diagrams of multi-component phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O2 molecule and from correlation effects of electrons in localized transition-metal orbitals. The DFT+U method is exemplarily applied to iron oxide compounds, and a procedure is presented to obtain U values, which lead to formation energies and electronic band gaps comparable to experimental values. Using such corrected formation energies, we derive the phase diagrams for LaFeO3, Li5FeO4 and NaFeO2, which are promising materials for energy conversion and storage devices. A scheme is presented to transform the variables of the phase diagrams from the chemical potentials of elemental phases to those of precursor compounds of a solid-state reaction, which represents the experimental synthesis process more appropriately. The discussed workflow of methods can directly be applied to other transition metal oxides.

It has been well known that the exponential distribution is the only continuous distribution that has the memoryless property. Here, we observe that, if the exponential distribution dominates an economy as a probability distribution of income acquisition, then the memoryless property imposes equal opportunities on agents in this economy to acquire earnings. Based on this observation, we propose to identify the emergence of an exponential income distribution as a potential necessary condition for guaranteeing the equality of opportunity. Together with other conditions (such as social and economic mobility), it would promote equal opportunities for income acquisition among citizens. Empirically, we employ the latest data available from four representative market-economy countries (the United Kingdom, the United States, Canada, and China) to demonstrate that the exponential distribution is a stylized feature of the income structure of the low- and middle-income class, which occupies the great majority of populations. By contrast, the top income classes in these countries obey the Pareto distribution. To validate the relationship between exponential distribution and equal opportunity, we empirically show how the income structure of the low- and middle-income class in China (from 1978 to 2015) evolved towards an exponential distribution after the market-oriented economic reformation.

Prior studies have focused on the overall behavior of randomly moving particle swarms. However, the characteristics of the stochastic-constrained particles that form ubiquitously within these swarms remain oblivious. This study demonstrates a generalized diffusion equation for stochastic-constrained particles that considers the velocity and location aggregation effects observed from their parent particle swarm (i.e., a completely random particle swarm). This equation can be approximated as the form of Schr\"odinger equation in the microcosmic case (low relative density) and describe the dynamics of the total mass distribution in the macrocosmic case (high relative density). The predicted density distribution of the particle swarm in the stable aggregation state is consistent with the total mass distribution of massive, relaxed galaxy clusters (at least in the range of r < r_s), preventing cuspy problems in the empirical Navarro-Frenk-White (NFW) profile. This study opens a window to observe the dynamics of stochastic-constrained particles from a third perspective, from which the aggregation effect of particles without gravitation can be saw.

Background Cancer is one of the most concerning public health issues in the world. One of cancer hallmarks wildly accepted is sustaining proliferative signaling, which involved most of the cell cycle biological activities. Centromeric histone, Centromere Protein A (CENPA), a variant of canonical histone H3, plays an essential role in selective chromosome segregation in the cell cycle. However, so far, a systematic pan-cancer bioinformatic analysis has not been done yet. Methods We accessed genome, transcriptome, and clinical information from open databases. The genetic alteration, mRNA expression, functional enrichment, stemness, mutation association, expression in cell populations and cellular locations, cell cycle association, survival association of CENPA, and immune association were analyzed. A prognostic model for glioma patients was constructed as an example application of CENPA as a biomarker. Drugs targeting CENPA in cancer cells were also screened and predicted by the CENPA correlation of drug sensitivity and protein-ligand docking. Results CENPA had low gene mutation in cancers. CENPA was overexpressed in almost all cancer types in TCGA compared to their normal control. CENPA was highly expressed in the nucleus of malignant cells. CENPA was associated with the cell cycle of cancer cells. CENPA is a biomarker for the cell cycle G2 phase in cancer cells. CENPA was a diagnostic and prognostic biomarker across multiple cancer types. The prognosis of glioma with CENPA was reliable and can be applied with other prognostic factors. CENPA was associated with the immune microenvironment. Drugs CD-437, 3-Cl-AHPC, Trametinib, BI-2536, and GSK461364 were predicted to target CENPA in cancer cells. Conclusion CENPA was a cell cycle biomarker in cancers with diagnostic and prognostic value.

Although Eulerian approaches are standard in computational acoustics, they are less effective for certain classes of problems like bubble acoustics and combustion noise. A different approach for solving acoustic problems is to compute with individual particles following particle motion. In this paper, a Lagrangian approach to model sound propagation in moving fluid is presented and implemented numerically, using three meshfree methods to solve the Lagrangian acoustic perturbation equations (LAPE) in the time domain. The LAPE split the fluid dynamic equations into a set of hydrodynamic equations for the motion of fluid particles and perturbation equations for the acoustic quantities corresponding to each fluid particle. Then, three meshfree methods, the smoothed particle hydrodynamics (SPH) method, the corrective smoothed particle (CSP) method, and the generalized finite difference (GFD) method, are introduced to solve the LAPE and the linearized LAPE (LLAPE). The SPH and CSP methods are widely used meshfree methods, while the GFD method based on the Taylor series expansion can be easily extended to higher orders. Applications to modeling sound propagation in steady or unsteady fluids in motion are outlined, treating a number of different cases in one and two space dimensions. A comparison of the LAPE and the LLAPE using the three meshfree methods is also presented. The Lagrangian approach shows good agreement with exact solutions. The comparison indicates that the CSP and GFD method exhibit convergence in cases with different background flow. The GFD method is more accurate, while the CSP method can handle higher Courant numbers.

β-dicalcium silicate (β-Ca₂SiO₄, or β-C₂S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally friendly cements with lower energy consumption and CO₂ emissions. However, there is a lack of fundamental understanding on the water/β-C₂S surface interactions. In this work we aim to evaluate the water adsorption on three β-C₂S surfaces at the atomic scale using density functional theory (DFT) calculations. Our results indicate that thermodynamically favorable water adsorption takes place in several surface sites, with a broad range of adsorption energies (−0.78 to −1.48 eV), depending on the particular mineral surface and adsorption site. To clarify the key factor governing the adsorption, the electronic properties of water at the surface were analyzed. The partial density of states (DOS), charge analysis, and electron density difference analyses suggest a dual interaction of water with β-C₂S (100) surface: a nucleophilic interaction of the water oxygen lone pair with surface calcium atoms, and an electrophilic interaction (hydrogen bond) of one water hydrogen with surface oxygen atoms. Despite the elucidation of the adsorption mechanism, no correlation was found between the electronic structure and the adsorption energies.

The dilatometer curves of continuous cooling transformation of 12Mn steel were measured with Formastor-FⅡthermal mechanical simulator．The steel's undercooled austenite phase continuous cooling transformation curves ( CCT curves) were established by means of the dilatometer method and the metallographic-hardness measurement method． The effect of cooling rate on microstructure and hardness of the steel was studied． CCT curve of test steel was simulated by JMatPro. The results show that the Ac1 and Ac3 of the experimental steel are 692 ℃ and 855 ℃ ; the microstructure obtained is made of ferrite，pearlite and bainite．The ferrite transformation and pearlite transformation occur at a slower cooling rate，in which the ferrite is dominant. When the cooling rate is greater than 4.25 ℃ / s bainite transformation happens．As the cooling rate increases，microstructure or grains become finer．The hardness of the tested steel with increasing cooling rate shows a trend of first fast increase and soon decrease．The simulation results are consistent with the measured CCT law. The high temperature mechanical properties of 12mn steel round billet were tested by gleeble-1500d thermal / mechanical simulator. The tensile strength, reduction of area and stress-strain curves of the billet were obtained in the range of 600-1300 ℃.

Voids in face-centered cubic (fcc) metals are commonly assumed to form by the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling to provide a detailed insight into the structures and formation energies of primary vacancy clusters, mechanisms and barriers for their migration in bulk copper, and how these properties are affected at simple grain boundaries. The calculations were carried out using Embedded Atom Method (EAM) potentials and Density Functional Theory (DFT) and employed the Site-Occupation Disorder code (SOD), the Activation Relaxation Technique nouveau (ARTn) and the Knowledge Led Master Code (KLMC). We investigate stable structures and migration paths and barriers for clusters of up to six vacancies. Migration of vacancy clusters occurs via hops of individual constituent vacancies with di-vacancies having a significantly smaller migration barrier than mono-vacancies and other clusters. This barrier is further reduced when di-vacancies interact with grain boundaries. This interaction leads to the formation of self-interstitial atoms and introduces significant changes into the boundary structure. Tetra-, penta-, and hexa-vacancy clusters exhibit increasingly complex migration paths and higher barriers than smaller clusters. Finally, the direct comparison with the DFT results shows that EAM can accurately describe the vacancy-induced relaxation effects in the Cu bulk and in grain boundaries. Significant discrepancies between the two methods were found in structures with a higher number of low-coordinated atoms, such as penta-vacancies and di-vacancy absortion by grain boundary. These results will be useful for modeling the mechanisms of diffusion of complex defect structures and provide further insights into the structural evolution of metal films under thermal and mechanical stress.

Azapeptides have gained much attention due to their ability to enhance the stability and bioavailability of peptide drugs. Their structural preferences, essential to understanding their function and potential applica-tion in the peptide drug design, remain largely unknown. In this work, we systematically investigated the conformational preferences of three azaamino acid residues in tripeptide models, Ac-azaXaa-Pro-NHMe [Xaa= Asn (4), Asp (5), Ala (6)], using the popular DFT functionals, B3LYP and B3LYP-D3. A solvation model density (SMD) was used to mimic the solvation effect on the conformational behaviors of azapep-tides in water. During the calculation, we considered the impact of the amide bond in the azapeptide mod-els on the conformational preferences of models 4-6. We analyzed the effect of the hydrogen bond be-tween the side-chain main chain and main-chain main-chain on the conformational behaviors of azapep-tides 4-6. We found that the predicted lowest energy conformation for the three models differs depending on the calculation methods. In the gas phase, B3LYP functional indicates that the conformers tttANP-1 and tttADP-1 of azapeptides 4 and 5 correspond to the type I of -turn, the lowest energy conformation with all-trans amide bonds, respectively. Considering the dispersion correction, B3LYP-D3 functional predicts the conformers tctANP-2 and tctADP-3 of azapeptide 4 and 5, which contain the cis amide bond preceding the Pro residue, as the lowest energy conformation in the gas phase. The results imply that azaAsx and Pro residues may involve cis-trans isomerization in the gas phase. In water, the predict-ed lowest energy conformer of azapeptides 4 and 5 differs from the gas phase results and depends on the calculational method. For azapeptide 6, regardless of calculation methods and phases, tttAAP-1 (-I turn) is predicted as the lowest energy conformer. The results imply that the effect of the side chain that can form hydrogen bonds on the conformational preferences of azapeptides 4 and 5 may not be negligible. We compared the theoretical results of azaXaa-Pro models with those of Pro-azaXaa models, showing that in-corporating azaamino acid residue in peptides at different positions can significantly impact the folding patterns and stability of azapeptides.

Electronic structure calculations have been carried out to examine the effect of protonation and water molecules on the heme group of peroxidases in different redox (ferric, ferrous, compounds I and II) and spin states. Shared geometries, spectroscopic properties at Soret region, and thermodynamics of peroxidases are discussed. B3LYP and M06-2X density functionals with different basis sets were employed on a common molecular model of the active site (Fe-centred porphine and proximal imidazole). Computed Gibbs free energies indicate that the corresponding aquo complexes are not thermodynamically stable, supporting the five-coordinate Fe(III) centre in native ferric peroxidases, with a water molecule located at a non-bonding distance. Protonation of the ferryl oxygen of compound II is discussed in terms of thermodynamics, Fe–O bond distances, and redox properties. It is demonstrated that this protonation is necessary to account for the experimental data and computed Gibbs free energies that reveal pKa values of compound II about 8.5 – 9.0. Computation suggests that the origin of the general oxidative properties of peroxidase species, as well as their reactivity towards water and protons and Soret spectral properties, mostly resides on the iron porphyrin and its proximal ligand histidine.

Compared with conventional methods of fault diagnosis for power transformers, which have defects such as imperfect encoding and too absolute encoding boundaries, this paper systematically discusses various intelligent approaches applied in fault diagnosis and decision making for large oil-immersed power transformers based on dissolved gas analysis (DGA), including expert system (EPS), artificial neural network (ANN), fuzzy theory, rough sets theory (RST), grey system theory (GST), swarm intelligence (SI) algorithms, data mining technology, machine learning (ML), and other intelligent diagnosis tools, and summarizes existing problems and solutions. From this survey, it is found that a single intelligent approach for fault diagnosis can only reflect operation status of the transformer in one particular aspect, causing various degrees of shortcomings that cannot be resolved effectively. Combined with the current research status in this field, the problems that must be addressed in DGA-based transformer fault diagnosis are identified, and the prospects for future development trends and research directions are outlined. This contribution presents a detailed and systematic survey on various intelligent approaches to faults diagnosing and decisions making of the power transformer, in which their merits and demerits are thoroughly investigated, as well as their improvement schemes and future development trends are proposed. Moreover, this paper concludes that a variety of intelligent algorithms should be combined for mutual complementation to form a hybrid fault diagnosis network, such that avoiding these algorithms falling into a local optimum. Moreover, it is necessary to improve the detection instruments so as to acquire reasonable characteristic gas data samples. The research summary, empirical generalization and analysis of predicament in this paper provide some thoughts and suggestions for the research of complex power grid in the new environment, as well as references and guidance for researchers to choose optimal approach to achieve DGA-based fault diagnosis and decision of the large oil-immersed power transformers in preventive electrical tests.

The essence of cross-modal generation and retrieval modeling for image-text interactions lies in semantic consistency. Among these, cross-modal representation alignment serves as the foundational requirement for achieving cross-modal semantic consistency. The crux of our proposed method entails the collaborative training of an image captioning model(referred to as the ’captioner’) and a pair of contrastive encoders for image-text matching(referred to as the ’concoder’). This synergistic approach yields concurrent enhancements in concoder’s performance, captioner’s proficiency, and cross-modal semantic coherence. We coin the proposed method as ‘ReCap’. To begin, we initialize the concoder through knowledge distillation from a pre-trained model. During the training process, we use the output of the initialized concoder as input to a residual attention network, jointly training it with the captioner to achieve semantic consistency. Subsequently, we iteratively update the concoder during the image-text momentum encoding phase using the residual attention network, creating a closed-loop for semantic consistency resolution. Upon completion of training, the concoder and captioner modules can be used independently to perform tasks related to cross-modal retrieval and cross-modal generation of text and images. In order to substantiate the efficacy of our proposed method, we initially conducted empirical experiments encompassing image-text retrieval and image captioning tasks, employing a widely recognized benchmark dataset, MSCOCO. Subsequently, we assessed the fine-grained cross-modal alignment performance of the concoder through an image classification task on the iNaturalist 2018 dataset. The achieved performance metrics notably surpassed those achieved by several incumbent state-of-the-art models, thus validating the proficiency of our method. Finally, motivated by the practical requirements of handling the nature conservation image data, we performed caption annotation for the iNaturalist 2018 dataset. Subsequently, we trained the ReCap on this annotated data. Experimental results demonstrate that our proposed method can maintain semantic consistency between cross-modal retrieval and image caption generation for species with similar visual features but distinct semantics. This achievement signifies a meaningful exploration in the field of cross-modal semantic consistency representation, holding significant practical value in the domain of biological research.

Background: Diabetic retinopathy (DR) is one of the most prominent pathological microvascular complications in diabetes. A series of studies reported that vitamin D deficiency was associated with increased prevalence of retinopathy in diabetic patients but the results were inconsistent. In this study we focused on evaluating the relationship between vitamin D deficiency and DR by conducting a meta-analysis of observational studies. Methods: Systematic computerized searches were performed in PubMed, MEDLINE, and the Cochrane Library for relevant original articles till November 20, 2016. The pooled odds ratios (ORs) with corresponding confidence intervals (CIs) were calculated to assess the associated value of vitamin D deficiency to the risk of DR. 9 studies including 6332 participants were subjected to final analysis. Results: The results indicated that vitamin D deficiency increases the risk of DR (OR = 1.57, 95% CI 1.32-1.87) with a little heterogeneity (I2 = 23%). In addition, the subgroup analysis demonstrated that there were obvious heterogeneities in T2DM (I2 = 47.8%). Sensitivity analysis showed that the results were relatively stable and reliable. Conclusion: our meta-analysis demonstrated that vitamin D deficiency could increase the risk of DR.

The study reports the effect of some metal carbides (niobium carbide, vanadium carbide, titanium carbide, and manganese sulfide) on hydrogen embrittlement in the pipeline industry using plane wave’s density functional theory (DFT). Our results predicted that the interaction of hydrogen molecules with these metals carbide occurs in the long range with binding energy varying in the energy window [0.70eV to 0.043eV]. Also, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since, hydrogen embrittlement, occurs in the atomic state of hydrogen, therefore our finding in the atomic interaction of hydrogen with NbC, VC, TiC, and MnS showed that the strength of the trapping of the hydrogen atom could be classified as: TiC+H>VC+H>NbC+H> MnS+H. In addition, our study reveals that the carbon site is the most favorable hydrogen trapping site than the metal one. Furthermore, our results demonstrate that increasing the layer can also be an efficient way to enhance the trapping capacity.

A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kind of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity some parameters of usefulness for future QSAR studies, their predicted biological targets and the the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported.

The Doppler band compensated by the keystone transform (KT) is limited. Therefore, it needs to be used in conjunction with the Doppler ambiguity compensation function to correct the range migration (RM) caused by maneuvering targets with Doppler ambiguity. However, the KT implemented by sinc interpolation suffers from significant performance loss at boundaries of compensation Doppler bands. Additionally, in a multi-target scenario, KT implementation methods occupy high complexity when the Doppler range of targets spans over two compensation Doppler bands. To address aforementioned issues, this study presents a variable Doppler starting point keystone transform (VDSPKT) method, where a new form of ambiguity compensation function is constructed, turning the Doppler starting point of the compensation band in KT variable. Firstly, the position of the compensation Doppler band is changed from fixed to adjustable as needed, enhancing the flexibility of KT. Crucially, the connection points of the compensation Doppler bands in sinc interpolation are reset, avoiding the performance loss at their boundaries. Also, the compensation band is adjusted to cover the narrow Doppler frequency range caused by targets, significantly improving the computational efficiency. Finally, the simulation results demonstrate that the proposed approach effectively addresses the performance degradation and high computational complexity of KT in the aforementioned scenarios, resulting in a computational load reduced by approximately 50% compared to traditional methods.

Large-scale volumetric fracturing is generally used during shale gas development. The return rate of fracturing fluid is low, and a large amount of slickwater will be retained in the reservoir. The adsorption and desorption of partially hydrolyzed polyacrylamide (HPAM), an additive commonly used in slickwater, on the surface of shale was studied using Longmaxi Shale from the Sichuan Basin. The experimental results showed that the mass ratio of the HPAM solution to shale reached saturation adsorption at 20:1 when the concentration of HPAM solution was 1000 mg/L and 25:1 when the concentration of HPAM solution was 500 mg/L. The mass ratio of the HPAM solution to shale was fixed at 25:1, and the adsorption equilibrium was reached at a HPAM concentration of 1000 mg/L when the aqueous solution temperature was 30°C and 800 mg/L when the aqueous solution temperature was 60°C. The Langmuir adsorption model yielded a better fit than the Freundlich adsorption model. The adsorption equilibrium time at 30°C was at 60 min for a HPAM concentration of 500 mg/L, while for a concentration of 1000 mg/L, it was at 90 min. The adsorption equilibrium time at 60°C was 40 min for a HPAM concentration of 500 mg/L, whereas it was 60 min for a HPAM concentration at 1000 mg/L. The pseudo-second order kinetics model yielded better fits than the pseudo-first order kinetics model. The adsorption of HPAM on shale was strong, and the adsorbed HPAM resembled cobwebs adhering to the shale surface. HPAM on the surface of shale after adsorption could resist the desorption capacity of water. However, when the amount of adsorbed HPAM on shale increased significantly, the amount of residual HPAM on the surface of the shale decreased rapidly during desorption in deionized water. The desorption of HPAM on the shale surface followed a modified desorption model. The higher the concentration of HPAM adsorbed on the shale surface was, the easier it was to desorb, the easier it was to be removed from the shale.

InGaN-based red micro light-emitting diodes (µLEDs) of different sizes prepared in this work. The red GaN epilayers were grown on a 4-inch sapphire substrate through metal organic chemical vapor deposition (MOCVD). Etching, sidewall treatment, and p- and n- contact deposition was involved in the fabrication process. Initially, the etching process would cause undesirable damages to the GaN sidewalls, which leads to an increase in leakage current. Hence, we employed KOH wet treatment to rectify the defects on the sidewalls and conducted a comparative and systematic analysis on electrical as well as optical properties. We observed that the µLEDs with a size of 5µm exhibited substantial leakage current, which was effectively mitigated by the application of KOH wet treatment. In terms of optical performance, the arrays with KOH demonstrated improved Light Output Power (LOP). Additionally, while photoelectric performance exhibited a decline with increasing current density, the devices treated with KOH consistently outperformed their counterparts in terms of optoelectronic efficiency. It is noteworthy that the optimized devices displayed enhanced photoelectric characteristics without significantly altering their original peak wavelength and FWHM. Our findings point to the elimination of surface non-radiative recombination by KOH wet treatment, thereby enhancing the performance of small-sized red µLEDs which has significant potential in realizing full-color micro-displays in near-eye projection applications.

The fixation and activation of the dinitrogen molecule, N2 by hexametallic clusters of the general formula {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 (L = CH2-, NH2-, PH2-, OH-, SH-, BH2- and NH2-, M = Ru(II) or Os(II)) were scrutinized by means of density functional theory calculations. In these systems, the dinitrogen molecule, acts as a ligand that bridges the two opposite facing triangular metallic rings, cyclo-M3 of the {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 clusters The hexametallic clusters, that mimick the six Fe cluster of nitrogenase, were found to strongly activate N2, converting it into a hydrazido-like group, N24-. This is substantiated by the calculated N-N bond lengths, Re(N-N) and the stretching frequencies of the N-N bond of dinitrogen, vs(N-N) found in the ranges 1.299 – 1.487 Å and 780 – 1270 cm-1 respectively. Based on the Re(N-N) and vs(N-N) values, the dinitrogen activation depends upon the nature of the hexametallic cluster. Accordingly, the Os(II) clusters were found to activate more strongly the dinitrogen molecule as compared to their Ru(II) counterparts. The nature of the ligand L also affects the extent of the N2 activation by the hexametallic clusters, which follows the order BH2- &lt; NH2- &lt; OH- &lt; CH2- &lt; NH2- &lt; PH2-, SH- for M = Ru(II) and the order BH2- &lt; NH2- &lt; OH- &lt; NH2- &lt; CH2- &lt; PH2- &lt; SH- for M = Os(II). Thus, the strongest N2 activation is observed for the {[(μ2-SH)Os)]6(μ-η1:η3-Ν2)}+6 cluster and the weakest for the {[(μ2-BH)Ru)]6(μ-η1:η3-Ν2)}0 cluster. The calculated Nitrogen-15 NMR isotropic chemical shielding tensors, σiso(15N) exhibit shielding (upfield) upon N2 fixation to the metal centers of the hexametallic clusters, as a results of electron density transfer towards its constituent N nuclei. A multitude of electronic charge distribution partitioning schemes were applied to assist in delineating the bonding properties of the {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 clusters. Accordingly, it is found that there is a donation/backdonation interaction between the bridging N2 ligand and the two opposing cyclo-M3 rings located on either side. The dinitrogen ligand forms six bonds of mixed covalent/electrostatic nature with the six metal centers of the {[(μ2-L)M)]6)}0/+6 clusters.

The conformational dependence of the matrix element for spin-orbit coupling and of the electronic coupling for charge separation are determined for an electron donor-acceptor system containing a pyrene acceptor and a dimethylaniline donor. Different kinetic and energetic aspects that play a role in the spin-orbit charge transfer intersystem crossing (SOCT-ISC) mechanism are discussed. This includes parameters related to initial charge separation and the charge recombination pathways using the (Semi-Classical) Marcus Theory for electron transfer. The spin-orbit coupling, which plays a significant role in charge recombination to the triplet state can be probed by (TD-)DFT, using the latter as a tool to understand and predict the SOCT-ISC mechanism. The matrix elements for spin-orbit coupling for acetone and 4-thio-thymine are used for benchmarking. (Time Dependent-) Density Functional Theory (DFT and TD-DFT) calculations are applied using the quantum chemical program Amsterdam Density Functional (ADF).

As hematite ores become lower in grade, finer in grain size, and more complex in compositions, their beneficiation by froth flotation to produce the high Fe grade concentrate has become increasingly more difficult. A systematic and in-depth process mineralogy study based on the multi-element chemical and MLA analysis combined with other characterization techniques was conducted to explore the fundamental reasons for difficulties in refractory hematite flotation separation. The results show that the valuable mineral in the sample was mainly hematite and gangue mineral was primarily quartz. Hematite had a fine particle size distributed over a range of 0~45 μm with a degree of mineral liberation of 90.19%. The particle size of quartz was relatively coarse and was mainly distributed in the range of 20~150 μm with a liberation degree of only 67.72%. Unliberated quartz was mainly associated with hematite and the composite particle content was 36.44%. The rougher flotation tests produced a flotation concentrate of 66.71% TFe grade at a recovery of 65.47%. The screening analysis results with rougher flotation products indicated that the main reasons for the poor performance of rougher flotation were the serious entrainment of fine hematite particles and the difficulty in effective collection of coarse low-grade composite particles. Possible approaches for improving hematite flotation performance have been proposed based on the results from this study.

The propagation of electromagnetic waves beyond the line of sight can be caused by atmospheric ducts, which are a significant concerns in the fields of radar and communication. This paper utilizes data from seven automatic stations and five radio-sounding stations to statistically analyze the characteristics of the atmospheric ducts in the northwest region of the South China Sea (SCS). After verifying the practicality of numerical analysis data from NCEP CFSv2 and ERA5 in studying atmospheric ducts using measured data, we analyzed the space-time distribution characteristics of the height of the regional evaporation duct and the bottom height of the elevated duct. Using the parabolic equation model, we simulated electromagnetic propagation loss under different frequencies and radiation elevation angles in both uniform and non-uniform duct environments within a typical atmospheric duct structure. The study found that the NCEP CFSv2 data accurately captures the evaporation duct height and duct occurrence rate in the study area, and the elevated duct bottom height obtained from the inversion of ERA5 and the measured data has a good consistency. The occurrence rate and height of evaporation duct in coastal stations in the northwest of the SCS vary significantly by month, demonstrating clear monthly distribution patterns. Conversely, changes in the Xisha station are minimal, indicating good temporal uniformity. For lower atmospheric ducts, the difference in occurrence rates between 00:00 and 12:00 (UTC) is negligible. The occurrence probability of elevated ducts in the Beibu Gulf area is relatively high, mainly concentrated from January to April, and the Xisha area is dominated by surface ducts without foundation layer, mainly concentrated from June to August. The monsoon plays a critical role in the generation and evolution of atmospheric ducts in the northwest of the SCS, with the height of the evaporation duct increasing and the bottom height of the elevated duct decreasing after the onset of the summer monsoon. Electromagnetic propagation simulations demonstrate that higher frequency and lower elevation angles of radiation sources in the trapping layer of the evaporation duct make it easier to be trapped. As the evaporation duct height decreases, the amplitude of the "sinusoidal fluctuation" of the propagation loss also decreases. Frequency changes of the radiation source in the surface duct environment have minimal impact on electromagnetic propagation loss, but the elevation angle of the radiation source is a critical factor. The frequency of the "sinusoidal fluctuation" in propagation loss is higher in a hybrid duct environment compared to a uniform surface duct. Additionally, the propagation loss increases faster with distance at the height of the evaporation duct, resulting in greater electromagnetic propagation loss.

Three new cembranoids (1–3) and a new casbanoid (4), along with three known analogues (5–7), have been isolated from the soft coral Sinularia nanolobata collected off Ximao Island. The structures including the absolute configurations of new compounds were established by extensive spectro-scopic data analysis, time-dependent density functional theory/electronic circular dichroism (TDDFT-ECD) calculations and the comparison with spectroscopic data of known compounds. In in vitro bioassay, compounds 1 and 5 exhibited moderate cytotoxic activities against human erythroleukemia (HEL) cells line with IC50 values of 37.1 and 42.4 uM, respectively.

The structural, elastic, anisotropic elastic, electronic, vibrational and properties of the Perovskite type Hydrides RbXH3 (X = Be, Ca, Mg) were performed via Vienna Ab – initio Simulation Pac-kage (VASP) based on Density Functional Theory (DFT). Our results have exhibited a well-agreement with previous calculations and experiments for each compound. In order to de-termine physical properties of RbXH3 has been used the Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional at this study. Present compounds were found to be mechanically stable as well as their gravimetric hydrogen storage capacities has been investigated. The Perovskite type Hydrides RbBeH3 and RbMgH3 has an indirect bandgap of 0.274 eV and 2.209 eV while RbCaH3 has a direct bandgap of 3.274 eV respectively and therefo-re these compounds has shown a semiconductor behaviour at equilibrium. Besides directional dependence of anisotropic properties was visualized by representing them with maximum - mi-nimum points..

The economic, social and environmental benefits generated by the use of urban public transportation infrastructure constitute a complex dynamic urban public transportation infrastructure utilization benefit system. This paper evaluates the coupling coordination among these three benefits taking four Chinese autonomous municipalities as an example. These four cities have large-scale urban public transportation infrastructures but their utilization has many serious problems. The basic function of urban public transportation infrastructure has not been fully played in these cities. Whether the different benefits of urban public transportation infrastructure have been developed in harmony or not is unclear. We analyzed the coordinated development among three benefits by constructing coupling coordination degree model and used Gini coefficient to study the difference of coordinated development among three benefits of four cities. The result shows that the levels of coordinated development among three benefits of urban public transportation infrastructure were lower in these four cities and have positive correlation with it of urban public transportation infrastructure utilization benefit. Raising the level of urban public transportation infrastructure utilization benefit is the most crucial solution of promoting the coordinated development among three benefits.

Achieving eco-efficiency in agriculture production at low environmental costs is key to sustainable agriculture. Using the DEA-SBM model, this study evaluated the agricultural eco-efficiency of the 77 counties and districts in China’s Jiangsu province from 1999 to 2018 and analyzed its spatio-temporal evolution pattern and influencing factors. The mains conclusions were as follows: (1) The overall agricultural eco-efficiency and its decomposition terms, pure technology efficiency and scale efficiency, exhibited a fluctuating downward trend. The regional inequality in agricultural eco-efficiency had been widening and exhibited a strong positive spatial association. (2) The agricultural eco-efficiency in Jiangsu province presented a “high south and low north” spatial pattern. High-level agricultural eco-efficiency areas were in the Taihu Plain in Sunan, while low-level agricultural eco-efficiency zones are distributed across Subei City. The High-High-type spatial association pattern is concentrated in the Suzhou-Wuxi-Changzhou region, while the Low-Low areas are mainly in the coastal regions of Subei and Suzhong. (3) The spatial pattern of PTE and SE generally exhibited a “high south and low north” distribution. Areas with positive growth in agricultural eco-efficiency, PTE, and SE, were situated in Xuzhou, Nanjing city, and the bordering regions between Yangzhou and Huai’an, and Changzhou and Wuxi. (4) The excessive redundant use and application of pesticides, chemical fertilizer, agricultural diesel, labor, land, and agricultural carbon emission have been the primary factor affecting Jiangsu's agricultural eco-efficiency. Irrigation had also signficantly impacted agricultural eco-efficiency, while mechanical power and agricultural film had minimal effect. The majority of counties and districts in Subei, Suzhong, and Ningzhen Yang Hilly region have issues regarding their excessive usage of chemical fertilizer, pesticide, chemical fertilizer, agricultural diesel, labor, and land. The findings of this study can contribute towards a better understanding of agricultural eco-efficiency and spatial association effect and can help policymakers increase agricultural eco-efficiency.

Meshfree particle method, which is always regarded as a pure Lagrangian approach, is easily represented complicated domain topologies, moving boundaries, and multiphase media. Solving acoustic problems with the mesfree particle method forms a branch of the acoustic wave modeling field, namely, particle-based computational acoustics (PCA). The aim of this paper is to improve the accuracy of using the PCA method to solve two-dimensional acoustic problems, and realize the particle representation with a hybrid meshfree and finite-difference time-domain (FDTD) method for acoustic boundary conditions at both the plane and curved surface. As a widely used Lagrangian meshfree method, the smoothed particle hydrodynamics (SPH) based on the support domain and the kernel function has developed rapidly in recent years. The traditional SPH method is easily implements parallel processing and has been applied in sound wave simulation. As a corrective method with higher accuracy than SPH, the acoustic propagation and scattering in the time domain is simulated with the corrective smoothed particle method (CSPM). Moreover, a hybrid meshfree-FDTD boundary treatment technique is utilized to represent different acoustic boundaries in the Lagrangian approach. In this boundary treatment technique, the parameter value of virtual particles is obtained with the FDTD method, which concerns truncation errors based on the Tayler series expansion. Soft, rigid, and Mur’s absorbing boundary conditions are developed to simulate sound waves in finite and infinite domain. Results of modeling acoustic propagation and scattering show that CSPM is accurate and convergence with exact solutions, and different acoustic boundaries are validated to be effective in the computation.

The main advantage of using the ferroelectric material as a component of complex heterostructure is the ability to tune various properties of the whole system by means of external electric field. In particular, the electric field may change the polarization direction within the ferroelectric material and consequently affect the structural properties, which in turn affects the electronic and magnetic properties of the neighboring material. Besides, the ferroelectrics proceed the electrostriction phenomenon, which is promising to be used to affect the magnetic states of interface state in the heterostructure with a magnetic component. The interfacial phenomena are of a great interest since they provide an extended functionality useful for electronic devices of a new generation. Following an idea of utilizing a ferroelectric in heterostructures component in the present work we consider 2DEG, Rashba effect, the effect of magnetoelectric coupling and magnetostriction in order to emphasize the advantages of such heterostructures as components of devices. For this purpose model systems of LaMnO3/BaTiO3, La2CuO4/BaTiO3, Bi/BaTiO3 and Bi/PbTiO3, Fe/BaTiO3 heterostructures are investigated by density functional theory calculations.

Policy induced decline of human mobility has been recognised to be effective in controlling the COVID-19 spread especially in the initial stage of the outbreak, although the relationship among mobility, policy implementation, and virus spread remains contentious. Coupling data of confirmed COVID-19 cases with Google mobility data in Australia, we present a state-level empirical study to: 1) inspect the temporal variation of COVID-19 spread and the change of mobility adherent to social restriction policies; 2) examine the extent that different types of mobility are associated with the COVID-19 spread in eight Australian states/territories; and 3) analyse the time-lag effect of mobility restriction on the COVID-19 spread. We find that social restriction policies implemented in the early stage of the pandemic controlled the COVID-19 spread effectively; the restriction of human mobility has a time-lag effect on growth rates, and the strength of the mobility-spread correlation increases up to seven days after policy implementation but decreases afterwards. The association between mobility and COVID-19 spread varies across space and time, and subjects to the types of mobility. Thus, it is important for governments to consider the degree to which lockdown conditions can be eased by accounting for this dynamic mobility-spread relationship.

After sperm enter the female reproductive tract, the physicochemical and biochemical microenvironment undergoes significant changes. Thus, the response of sperm to environmental factors is vital for successful fertilization. The cation channel of sperm (CatSper) is a sperm-specific, pH-sensitive, and Ca2+-permeable ion channel. It is responsible for the predominant Ca2+ entry in mammalian sperm and is involved in nearly every event of sperm to acquire fertilizing capability. CatSper also serves as a pivotal polymodal chemosensor in mammalian sperm by responding to multiple chemical cues. Physiological ligands (such as progesterone, prostaglandins, β-defensins, and odorants) provoke Ca2+ entry into sperm by activating CatSper and thus triggering sperm functions including hyperactivation, capacitation, the acrosome reaction, and chemotaxis. Additionally, synthetic and natural chemicals (such as medicines, endocrine disrupting chemicals, drugs of abuse, and antioxidants) affect sperm functions by regulating CatSper-dependent Ca2+ signaling. Therefore, understanding the interactions between CatSper and extracellular ligands sheds light on the mechanisms underlying male infertility and offers innovative diagnostic and treatment approaches. This underscores the importance of CatSper as a crucial regulatory target in male reproduction, linking sperm function with the extracellular environment. This review comprehensively summarizes the relevant studies describing the environmental factors that affect CatSper in humans and rodents.

Reasonable trajectory planning is the precondition for the parafoil airdrop system to achieve autonomous accurate homing and safe landing. In order to successfully realize the self-homing of the parafoil airdrop system, a new trajectory optimization design scheme is proposed in this paper. The scheme is based on the parafoil's unique flight and control characteristics and adopts a segmented homing design. Compared with the current common trajectory design method, its core feature is to avoid the problem that the straight-line flight distance before landing is limited by the radius of the height-reducing area and ensure landing accuracy and safety. Firstly, the different starting states of the parafoil airdrop system and the landing requirements were comprehensively considered, and the homing trajectory is reasonably segmented. Based on the requirements of energy control, stable flight, and landing accuracy, the optimal objective function of the trajectory was established, and the trajectory parameters, calculation methods, and constraints were given. Secondly, the cuckoo search algorithm was applied to optimize the objective function to obtain the final home trajectory. Finally, the trajectory planning under different airdrop conditions was simulated and verified. The results showed that the planned trajectories could reach the target point accurately and meet the flight direction requirements, proving the proposed scheme's correctness and feasibility.

Given the documented wave-induced damage of elevated coastal decks during extreme natural hazards (e.g. hurricanes) in the last two decades, it is of utmost significance to decipher the wave-structure-interaction of complex deck geometries and quantify the associated loads. Therefore, this study focuses on the assessment of solitary wave impact on open-girder decks that allow the air to escape from the sides. To this end, an arbitrary Lagrangian-Eulerian (ALE) numerical method with a multi-phase compressible formulation is used for the development of three-dimensional hydrodynamic models, which are validated against a large-scale experimental dataset of a coastal deck. Using the validated model as a baseline, a parametric investigation of different deck geometries with a varying number of girders Ng and three different widths, was conducted. The results reveal that the Ng of a superstructure has a complex role and that for small wave heights the horizontal and uplift forces increase with the Ng, while for large waves the opposite happens. If the Ng is small the wave particles accelerate after the initial impact on the offshore girder leading to a more violent slamming on the onshore part of the deck and larger pressures and forces, however, if Ng is large then unsynchronized eddies are formed in each chamber, which dissipate energy and apply out-of-phase pressures that result in multiple but weaker impacts on the deck. The decomposition of the total loads into slamming and quasi-static components, reveals surprisingly consistent trends for all the simulated waves, which facilitates the development of predictive load equations. These new equations, which are a function of Ng and are limited by the ratio of the wavelength to the deck width, provide more accurate predictions than existing empirical methods, and are expected to be useful to both engineers and researchers working towards the development of resilient coastal infrastructure.

Detailed built-up area information is valuable for mapping complex urban environments. Although a large number of classification algorithms about built-up areas have been developed, they are rarely tested from the perspective of feature engineering and feature learning. Therefore we launched a unique investigation to provide a full test of the OLI imagery for 15-m resolution built-up area classification in 2015, in Beijing, China. Training a classifier requires many sample points, and we propose a method based on the ESA's 38-meter global built-up area data of 2014, Open Street Map and MOD13Q1-NDVI to achieve rapid and automatic generation of a large number of sample points. Our aim is to examine the influence of a single pixel and image patch under traditional feature engineering and modern feature learning strategies. In feature engineering, we consider spectra, shape and texture as the input features, and SVM, random forest (RF) and AdaBoost as the classification algorithms. In feature learning, the convolution neural network (CNN) is used as the classification algorithm. In total, 26 built-up land cover maps were produced. Experimental results show that: (1) the approaches based on feature learning are generally better than those based on feature engineering in terms of classification accuracy, and the performance of ensemble classifiers e.g., RF, is comparable to that of CNN. Two dimensional CNN and the 7 neighborhood RF have the highest classification accuracy of nearly 91%. (2) Overall, the classification effect and accuracy based on image patches are better than those based on single pixels. The features that can highlight the information of the target category (for example, PanTex and EMBI) can help improve classification accuracy.

Recent advances in open data initiatives allow us to free access to a vast amount of open LiDAR data in many cities. However, most of these open LiDAR data over cities are acquired by airborne scanning, where the points on façades are sparse or even completely missing due to the viewpoint and object occlusions in the urban environment. Integrating other sources of data, such as ground images, to complete the missing parts is an effective and practical solution. This paper presents an approach for improving open LiDAR data coverage on building façades by using point cloud generated from ground images. A coarse-to-fine strategy is proposed to fuse these two different sources of data. Firstly, the façade point cloud generated from terrestrial images is initially geolocated by matching the SFM camera positions to their GPS meta-information. Next, an improved Coherent Point Drift algorithm with normal consistency is proposed to accurately align building façades to open LiDAR data. The significance of the work resides in the use of 2D overlapping points on the outline of buildings instead of limited 3D overlap between the two point clouds and the achievement to a reliable and precise registration under possible incomplete coverage and ambiguous correspondence. Experiments show that the proposed approach can significantly improve the façades details of buildings in open LiDAR data and improving registration accuracy from up to 10 meters to less than half a meter compared to classic registration methods.

With the great development of intelligent transportation systems (ITS), travel time prediction has attracted the attentions of many researchers and a large number of prediction methods have been developed. However, as an unavoidable topic, the predictability of travel time series is the basic premise for travel time prediction has received less attention than the methodology. Based on the analysis of the complexity of travel time series, this paper defines travel time predictability to express the probability of correct travel time prediction and proposes an entropy-based method to measure the upper bound of travel time predictability. Multiscale entropy is employed to quantify the complexity of travel time series, and the relationships between entropy and the upper bound of travel time predictability are presented. Empirical studies are made with vehicle trajectory data in an express road section. The effectiveness of time scales, tolerance, and series length to entropy and travel time predictability are analysis, and some valuable suggestions about the accuracy of travel time predictability are discussed. Finally, the comparisons between travel time predictability and actual prediction results from two prediction models, ARIMA and BPNN, are conducted. Experimental results demonstrate the validity and reliability of the proposed travel time predictability.

Climate warming profoundly affect vegetative growth, flowering phenology and sexual reproduction of plants, therefore the ornamental value of wild flowers. Despite this, the extent and mechanism of the impact remain unclear. Here, we conducted warming experiment for two growing seasons (1.89 ℃ in 2017 and 2.37 ℃ in 2018 increases) with infrared heaters to examine the effects of warming on ornamental value of wild flower I. oxyanthera, endemic to China, in Mount Emei. We fitted generalized linear mixed models (GLMMs) and generalized linear model (GLM) to examine how warming affected plant morphology and floral traits. We evaluated comprehensive ornamental value based on plant morphology and flowering characteristics using Analytic Hierarchy Process (AHP) and disentangled the impact of the two traits on ornamental value using principal component analysis (PCA) and partial least squares structural equation model (PLS-SEM) under the ambient and warming treatments. Warming decreased significantly plant height and crown width, while increased branch number and single leaf area. Warming also decreased vexillum length, corolla tube length, nectar spur length and pedicel length. In addition, warming shortened flowering duration per plant and reduced flower number, while there was no significant effect on flower longevity, flower color at full-bloom stage between the control and warming treatment. Therefore, comprehensive ornamental value under warming was lower than that under the control. Pedicel length, flower color, flower longevity and flowering duration per plant were the main factors of affecting comprehensive ornamental value. PLS-SEM showed that warming had an indirect negative effect on ornamental value via direct negative effects on flowering traits. Collectively, these results indicate that although promoting vegetative growth, short-term warming decreased significantly ornamental value of I. oxyanthera due to warming-caused smaller flowers and shorter flowering duration.

Lactobacillus plantarum has been observed to play a crucial role in shaping the sensory properties of chili sauce. However, the specific taste-active metabolites responsible for the desirable flavor profile of chili sauce remain inadequately characterized. This study employed a combination of metabolomics and web-based computational tools analysis to investigate the dynamic changes in taste-active metabolites during chili sauce fermentation. Initially, metabolites were rapidly annotated using a feature-based molecular network, leading to the tentative annotation of 206 metabolites, of which a significant proportion had not been previously reported. Subsequently, the VirtualTaste tool identified dihydrosphingosine, lactic acid, isoleucine, phytosphingosine, and gluconic acid as potential taste markers for quality control. Finally, pathway enrichment analysis revealed that these components were primarily associated with amino acid tRNA, phenylalanine, tyrosine, and tryptophan biosynthesis, as well as sphingolipid metabolism. This study provides valuable insights into the mechanisms underlying the formation of the distinctive flavor of chili sauce.

To investigate the impact of electrode structure on Electrical Stimulation Therapy (EST) for chronic wound healing, this study designed three variants of flexible microelectrodes (FMs) with Ag-Cu coverings (ACCs), each exhibiting distinct geometrical configurations: hexagonal, cross-shaped, and serpentine. These were integrated with PPY@PDA/PANI (3/6) hydrogel dressings. Comprehensive animal studies, coupled with detailed electrical and mechanical modeling and simulations, were conducted to assess their performance. Results indicated that the serpentine-shaped FM outperformed its counterparts in terms of flexibility and safety, exhibiting minimal thermal effects and a reduced risk of burns. Notably, FMs with metal coverings under 3% demonstrated promising potential for optoelectronic self-powering capabilities. Additionally, simulation data highlighted the significant influence of hydrogel non-uniformity on the distribution of electrical properties across the skin surface, providing critical insights for optimizing EST protocols when employing hydrogel dressings.

Sracocystis cruzi in cattle (Bos taurus) and Sarcocystis poephagicanis in yaks (Bos grunniens) are morphologically indistinguishable. However, the relationship of the two parasites is still un-clear. Here, muscular tissues of the two domestic animals collected from abattoirs in China were examined for sarcocysts of S. cruzi and S. poephagicanis. The sarcocysts isolated from the samples were processed for light microscopy (LM), transmission electron microscopy (TEM), and DNA analysis. Sarcocysts of S. cruzi and S. poephagicanis were found in 405 of 950 (42.6%) cattle and 304 of 320 (95.0%) yaks, respectively. By LM and TEM, the sarcocysts of the two parasites showed similar morphologically characteristics. The thin-walled sarcocysts had hair-like protrusions on the surface. Ultrastructures exhibited the primary cyst wall contained irregularly folded, hirsute or bone-like protrusions. Four genetic markers, 18S rDNA, 28S rDNA, mitochondrial cox1, and apicoplast rpl6 of the two parasites were sequenced and analyzed. The sequences of the four loci presented an interspecific identity of 97.9−98.6%, 97.2−98.1%, 89.5−90.4%, and 96.9−97.2%, respec-tively. Phylogenetic analysis using 28S rDNA and cox1 sequences indicated that both species were placed into a group encompassing Sarcocystis spp. in ruminants with canid as known or putative definitive hosts. Sarcocystis cruzi and S. poephagicanis should represent separated species, and cox1 and rpl6 was suitable for distinguishing between them.

A Chinese superalloy GH4099 (~20 vol.% γ' phase), which can operate for long periods of time at temperatures of 1173-1273 K, was fabricated by electron beam melting (EBM). Argon gas atomized (AA) and plasma rotation electrode process (PREP) powders with the similar composition and size distribution were used as raw materials for comparison. Microstructure and mechanical properties of both the as-EBMed and post-treated alloy samples were investigated. The results show that the different powder characteristics resulted in the different build temperatures for AA and PREP samples, which were 1253 K and 1373 K, respectively. With increasing the building temperature, the EBM processing window shifted towards the higher scanning speed direction. Furthermore, intergranular cracking was observed for the as-fabricated PREP sample as a result of local enrichment of Si at grain boundaries. The cracks were completely eliminated by hot isostatic pressing (HIPing) and did not re-open during subsequent solution treatment and aging (STA). Fine spherical γ' phase precipitated uniformly after STA. The tensile strength of the HIP+STA samples was ~920 MPa in the building direction and ~850 MPa in the horizontal direction, comparable with that of the wrought alloy.

Zinc, being a part of many proteins and enzymes, plays an important role in the vital processes of the body. Racemic α-lipoic acid (LA) has a wide range of biological activities: antioxidant, antidiabetic, anticancer, and it is also used in diseases such as Parkinson's and Alzheimer's. Nowadays, the synthesis and structural studies of new zinc complexes with biologically active compounds are of great importance for drug discovery. This work shows the studies carried out on the synthesis, structure, identification, also biological activity using in silico methods of a complex compound based on LA and zinc. A complex compound of zinc with LA (ZnLA) was synthesized in the presence of LA and zinc acetate in ethanol. The identification of ZnLA by (FT-IR, XRD and TGA-DTA), also DFT calculations at the B3LYP/def2-TZVPP level of theory was performed. The molecular docking investigation involved docking ZnLA with two different protein receptors such us Glycogen phosphorylase (2GPA) and Kv potassium channel beta subunit (1ZSX) using CB-Dock 2 server and Auto-Dock Vina program to determine the mechanism of action and biological activity. This study reveals potential ligand-protein interactions at the atomic level and suggests that the treatment of diabetes (non-insulin dependent) with ZnLA.

DFT-D3 calculations based on structural X-ray diffraction data obtained for 3-oxo-camphorsulfonyl imine (1), camphorsulfonyl chloride (2) and seven camphor sulfonimines (O2SNC10H13NR, L1-L7) from which L2 (R=4-OHC6H4), L4 (R=4-ClC6H4) and L6 (R=3,5-(CH3)2C6H3) are new, provide information into the intra and inter molecular interactions with concomitant elucidation of the supramolecular arrangement of the compounds. The DFT D3 calculations performed in small clusters of 2 or 3 molecular units reproduce the interactions observed by X-ray analyses showing that as a general trend the structural arrangement of the molecules is driven by electronic rather than by packing parameters. In all compounds the self-assembly of 3D structures involves the sulfonyl imine group ( NSO2) either to establish hydrogen bonds, through the oxygen atoms or non-classic oxygen-aliphatic hydrogen or non-bonding interactions (NBI) which also involve the sulfonyl oxygens. Interestingly, the camphor sulfonimine compounds (L2, L3) having protic groups (R=C6H4X: X=OH, L2 or X=NH2, L3) at the aromatic imine substituents (=NR) present an extra π-π stacking which is absent in the other compounds aromatic derivatives. The X-ray analysis shows that all the reported camphor sulfonimine compounds display the E configuration with respect to the imine substituent (R). The study of the redox behavior of the compounds by cyclic voltammetry allows an insight into the solution properties of the compounds and the rationalization of the molecular interactions that stand in the solid and solution states. Camphor sulfonimine compounds (L) display appropriate binding atoms to coordinate transition metals. The herein results show that monodentate coordination through the nitrogen atom of the sulfonimine 5-membered ring to the {Ag(NO3)} metal center is favored. When this imine nitrogen atom is not itself involved in the Organic Framework DFT-D3 calculations shows that the complexation does not affect the non-covalent interactions that are reproduced in the MOF structure.

Using co-precipitation to synthesize (CeO2)0.95(Y2O3)0.05 (YDC) and solid reaction method to synthesize (CeO2)0.75(ZrO2)0.25 (ZDC), and the characterization for both crystal structure and micro-structure of the two materials was conducted with X-ray diffraction (XRD) and scanning electron microscope (SEM) methods. Prepare the YDC and ZDC based limited current O2 sensor by employing platinum pasting bonding method. Sensing characteristics of the sensor were obtained at different conditions and study on the impact of temperature, O2 concentration as well as water vapor pressure on the sensing characteristics had been conducted. XRD results show that the phase structure of both YDC and ZDC is cubic phase. SEM results show that both YDC and ZDC layers are dense layers, which are then qualified to be the composition materials of the sensor. This limited current O2 sensor shows good sensing performance and conforms to the Knudsen model. Log(IL•T) depends linearly on 1000/T with R2 of 0.9904, IL depends linearly on x(O2) with R2 of 0.9726 and sensing characteristics are not affected by p(H2O).

Pancreatic neuroendocrine tumors (PNETs) are characterized by dysregulated signaling pathways that are crucial for tumor formation and progression. The efficacy of traditional therapies is limited, particularly in treatment of PNETs at advanced stage. Epigenetic alterations profoundly impact the activity of signaling pathways in cancer development, offering potential opportunities for drug development. There is currently a lack of extensive research on epigenetic regulation in PNETs. To fill this gap, we first summarize major signaling events which are involved in PNET development. Then, we discuss the epigenetic regulation of these signaling pathways in the context of both PNET and commonly occurring, and therefore more extensively studied, malignancies. Finally, we will offer perspective on the future research direction of PNET epigenome and its potential applications in patient care.

Strangeness flavor is abundant and in chemical equilibrium in the primordial Quark-Gluon Plasma(QGP) filling the early Universe. Upon hadronization near to T=150 MeV one may think that relatively short lived massive strange hadrons decay rapidly and strangeness disappears. However, we show using detailed balance considerations for inverse decay reactions that the back reaction repopulate strangeness keeping it in chemical equilibrium at least to the time when strange antibaryons annihilate near T≃30-50 MeV. However, our present study is focused on the meson sector of the hadronic Universe. Specifically, we establish here the temperature range in which the expansion of the Universe becomes faster compared to the production processes which balance natural strangeness decay: In the temperature interval 33MeV&lt;T&lt;20MeV: μ±+νμ→K±, π+π→K and l−+l+→ϕ reactions in sequence become slower compared to the characteristic Hubble time.

It is a challenging issue to provide a secure and conditional anonymous authentication scheme in vehicle ad hoc networks(VANETs) with low storage space and computational cost. In 2008, Lu et al. [8] proposed an conditional privacy preservation scheme called ECPP protocol. The ECPP protocol provides conditional privacy preservation to vehicles in VANETs, that is, on one hand vehicles can achieve anonymous authentication in the network, on the other hand allow to be traced and revoked if necessary. However, ECPP scheme suffers from large storage and high computational cost. In our scheme, an improved protocol based on the concept of ECPP protocol has been proposed, which uses minimal interaction steps, little storage space and less computation overhead to achieve more efficiency conditional privacy preservation(MECPP) scheme in VANETs.

Micro/Nano Robot is an intelligent and efficient microrobot that can perform specific tasks under the influence of external stimuli. Depending on the application scenarios, the microrobot can adaptively transform into appropriate functional forms under different external stimuli, thus perfectly matching the needs. To date, microbots have been widely used in targeted therapy, drug delivery, tissue engineering, environmental remediation, and other fields. Although the applications of microrobots are promising, there are only a few reviews that can focus on the preparation methods and driving mechanisms. Therefore, it is necessary to outline the current status of the development of these microrobots in order to provide some new insights for the further development of the field. Therefore, this paper reviews the research progress of microrobots in terms of preparation methods, stimulus response mechanisms and applications, and highlights the applicability of different preparation methods and stimulus types. Finally, the current challenges faced by microrobots are highlighted and possible solutions are proposed to facilitate the practical application of microrobots.

[Co(AMPY)(DAPY)Cl2(H2O)].H2O (1) [Cu(AMPY)(DAPY)Cl2(H2O)].H2O (2) [Zn(AMPY)(DAPY)Cl2(H2O)] (3) were prepared from the ligands; AMPY = 2-amino-4-methylpyrimidine (L1), DAPY = 2,3-diaminopyridine (L2) and CoCl2.6H2O, CuCl2.2H2O and ZnCl2 in water/ethanol solutions and the three products characterized by elemental analysis, ultraviolet-visible spectroscopy (UV–Vis), Fourier-transform infrared spectroscopy (FT-IR), magnetic susceptibility, molar conductivity methods, and TGA analysis. The X-ray powder diffraction of the Co(II), Cu(II), and Zn(II) compounds showed that the geometry of monoclinic and SEM analysis revealed their morphology with a smooth surface. Molecular modeling was performed for all compounds using the density functional method DFT/B3LYP to study the structures and the frontier molecular orbitals (HOMO and LUMO). We have used Gaussian09 software for the calculations. In this study, different complexes were tested against Gram negative and Gram positive bacterial species to give insight into their broad-spectrum effects. The used pathogenic strains were two Gram positive species "Staphylococcus aureus and Micrococcus luteus" and two Gram negative species "Salmonella thyphimurium and Escherichia coli. The antifungal activity was evaluated against a pathogenic reference strain of the yeast Candida albicans. The antimicrobial and antioxidant assay results demonstrate that the tested compounds are effective against Gram positive and negative bacteria. Additionally, the compounds have an antifungal effect against Candida albicans with a maximum inhibitory zone of 2.5cm. The results demonstrated high antioxidant potential for the Zn(II) complex with a DPPH scavenging of 91.5%, however, the Cu(II) complex was low (16.5%). The data of docking with tyrosyl-tRNA synthetase presented that all compounds fit very well in the catalytic pockets of the proteins of the receptor.

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

Structure based biological and chemical properties of 4-(carboxyamino)-benzoic acid has been studied by quantum chemical methods. The revamped geometric structure and its quantum chemical parameters were obtained by DFT-B3LYP/6-311G method. Normal mode analysis is performed to assign the fundamental vibrational frequencies as per the potential energy distribution (PED) by using the VEDA program. Simulation of IR and Raman spectral patterns are observed by refinement of scale factors. TD-DFT approach is used to explore the excited states of molecule and prediction of electronic absorption spectra. NMR chemical shifts of the molecule are determined by the gauge independent atomic orbital method. The molecular docking is performed to recognize the binding energy of the ligand with the dynamic site of protein. In our docking analysis, the protein 5DT6 shows the best results than other three proteins which could be used for further analysis. Further inter and intra molecular interactions, electrophilic, nucleophilic and chemical reactivity sites are found by molecular electrostatic potential, HOMO-LUMO and Global chemical reactivity descriptors. Thermodynamic property of the title compound is also reported. The determined quantum chemical parameters show high reactivity and the dipole moment was sufficiently high enough to induce nonlinear characteristics which are required for applications in optoelectronic devices.

Using the 2011-2020 digital inclusive finance data released by Peking University and the index system constructed by the Blue Book of China Rural Revitalization and Development Index (2018), this paper analyzes the dynamic evolution of the digital inclusive finance and the rural revitaliza-tion from time and space dimensions with the help of kernel density estimation, Markov chain and Moran index. Using The Gini coefficient decomposition method to analyze the source of differ-ences in digital inclusive finance, and then using the spatial autoregressive (SAR) model and ge-ographically weighted regression (GWR) model to study the boosting effect of digital inclusive finance on rural revitalization from the perspective of spatial aggregation and spatial differentia-tion, respectively. The results show that: (1) The growth rate of China's digital inclusive finance slows down year by year, and the inter-provincial differences increase year by year and show gradient characteristics, indicating that there may be a trend of multipolar differentiation. The overall level of Rural Revitalization shows an increasing trend, and the gap between provinces is still apparent. (2) The evolution of digital inclusive finance and rural revitalization is a slow ad-justment process, and there has been no cross-level jump in the past ten years. In digital inclusive finance, the liquidity from the highest and lowest levels to the medium level is high. However, the liquidity in the states of rural revitalization development level is not high. (3) Rural revitalization has a positive spatial spillover effect. The level of rural revitalization in the western area is signif-icantly lower than in the eastern area. At the same time, there is no significant difference between the east and central areas. The depth of the use of digital inclusive finance has a significant positive impact on the revitalization and development of rural areas, indicating that the further promotion of digital inclusive finance business in rural areas can substantially boost the revitalization of rural areas. (4) The boosting effect of digital inclusive finance on rural revitalization shows prominent spatial differentiation characteristics. The depth of use and the degree of digitization generally show a positive impact. The central and eastern coastal cities have the highest impact, decreasing toward the southwest and northeast. The areas with the lowest usage depth impact are clustered in the northeast, and the areas with the lowest digitization impact are clustered in the southwest.

Val-Phe-Val-Arg-Asn (VFVRN) has been identified and screened from lipid-lowering chickpea peptides (ChPs) by using a pharmacokinetic model in our previous experiment. The present study was conducted to investigate its effects and mechanisms on lipid metabolism. A high-fat diet C57BL/6J mice model and 3T3-L1 preadipocyte cell model were used. VFVRN was found to significantly decrease the levels of some blood lipids. The expressions of LDL receptor (LDLR), peroxisome proliferator-activated receptors (PPAR)α, liver X receptor (LXR)α, cholesterol 7α-hydroxylase (CYP7A1) and AMP-activated protein kinase (p-AMPK) in liver were up-regulated by VFVRN treatment. The expressions of 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGR), fatty acid synthetase (FAS), 1-aminocyclopropane-1-carboxylate synthetase (ACC), sterol regulatory element-binding protein (SREBP)-1c and SREBP-2 in liver were significantly (P<0.05) down-regulated. Additionally, the expressions of PPARα and PPARγ in adipose tissues were up-regulated by VFVRN significantly (P<0.05). VFVRN might also contribute to transintestinal cholesterol efflux (TICE) by up-regulating the expressions of LXRα and ATP binding cassette G5/8 transporters (ABGC5/8). Moreover, VFVRN promoted 3T3-L1 preadipocyte apoptosis by up-regulating the expressions of BaX, cleaved Caspase-3 and down-regulating Bcl-2. VFVRN had potent effects in reversing metabolic disorders of blood and liver in a high-fat diet mice model, as well as to promote the apoptosis of 3T3-L1 preadipocytes.

It has been empirically observed that the upper tail of the firm size distribution follows either the Pareto distribution or the Zipf distribution, with both patterns being explained by Gibrat’s law (Gabaix, 1999). This article analyzed firm revenue data from China, spanning from 2005 to 2013, to examine the whole range of the firm size distribution. Our empirical analysis revealed that firm revenue data over these years is well fitted by a three-parameter generalized Pareto distribution, with the fitted parameters indicating a dichotomy: The size distribution of large-sized firms, namely the upper tail, is asymptotically characterized by a Pareto distribution or a Zipf distribution, whereas the size distribution of smaller and medium-sized firms is approximated by an exponential distribution. This finding suggests that Gibrat’s law should be extended to account for the emergence of a generalized Pareto distribution.

An investigation of pair partial radial distribution functions and molecular pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution and vibration. In this study, Hill’s proposed radial distribution function polynomials are applied for the pure gaseous state to a binary liquid alloy system to derive the pair potential energy. The partial radial distribution functions of 36 binary liquid alloy systems reported in literature were examined and then validated using four thermodynamic models. Results show that the molecular interaction volume model (MIVM) and regular solution model (RSM) outperform other models when an asymmetric method is used to calculate the partial radial distribution function. The MIVM exhibits a mean standard deviation (SD) of 0.095 and a mean absolute relative difference (ARD) of 32.2%. Similarly, the RSM demonstrates a mean SD of 0.078 and an ARD of 32.2%. The Wilson model yields a mean SD of 0.124 and a mean ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits a mean SD of 0.225 and a mean ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other approaches, with a mean SD of 0.143 and a mean ARD of 165.9% for the MIVM. The RSM yields a mean SD of 0.117 and an ARD of 208.3%. The Wilson model exhibits the mean values of 0.133 and 305.6% for SD and ARD, respectively. The NRTL model shows an average SD of 0.200 and an average ARD of 771.8%. Based on this result, the influence of the symmetry degree on the thermodynamic model is explored by examining the symmetry degree as defined by the experimental activity curves of the two components.

The endometrium is an important part of the uterus. The human endometrium is a complex and dynamic tissue that goes through phases of growth and regression during any menstrual cycle. A thin endometrium might be relevant to a lower rate of implantation as well as a higher rate of miscarriage. Several treatments have been developed for thin endometrium, such as granulocyte colony-stimulating factor, stem cell therapy, acupuncture and physical therapy, among others. These approaches have been shown to have effects on the endometrium related to reducing the area of fibrosis, increasing the number of glands, promoting angiogenesis, increasing endometrial thickness, improving tissue structure, and increasing pregnancy rates. This review summarizes the key role of these treatments in repairing thin endometrium and improving clinical pregnancy rates

The paper discusses the design and modeling of a simple and illustrative hardware kit for teaching the basics of quantum cryptography to engineering students. The novel solution differs from those already on the market in that it is focused on familiarising trainees with the physical principles of quantum key distribution, as well as with the basics of mathematical formalism in quantum mechanics. This is achieved by using a minimally sufficient set of optical elements with a simple mathematical description in the Jones formalism. This composition of the kit is targeted mostly at engineering students and does not require advanced training in physics as a prerequisite. The configurable architecture of the hardware educational kit contributes to the deeper involvement of students. By independently changing the modular configuration of the system, students can conduct experiments that were not directly provided by the developers. For instance, students can assess the impact of choosing the basic settings of phase retarders on the course of a man-in-the-middle attack. The proposed amount of mathematical and informational support, as well as ready-made formal models, is sufficient to reasonably put forward hypotheses for experimental verification and interpret the obtained empirical data. At this moment, the hardware kit is being replicated, distributed and successfully applied at universities and companies in the communications industry. The accumulated experience of educational use testifies to the high efficiency of the kit as a tool for basic QKD training for people without prior knowledge of quantum mechanics. A discrete event model simulating the operation of the hardware kit is implemented in the non-commercial modeling software CPN Tools and is openly distributed.

Comprehensively understanding the spatial ecology and habitat preferences of endangered species is essential for population restoration and conservation. We investigated the home range and movement of the endangered Amur soft-shell turtle (Pelodiscus maackii) in the Ussuri River, Heilongjiang Province, Northeastern China. The study involved tracking 19 Amur soft-shell turtles from late June to mid-October, 2022, resulting in complete and partial home range size data for eight subadults and two adults, respectively. The primary analysis focused on eight subadults, and the models that best described daily movement were identified. We also explored the potential factors influencing home range size. Mean movement rate ranged from 39.18 ± 20.04 m to 72.45 ± 29.36 m and was positively correlated with the linear home range and water temperature. The most insightful home range estimate was a 95% kernel density estimate, employing likelihood cross-validation smoothing with constraints set to the river boundaries. The mean home range size was 1.02 ha and was not correlated with body size. Subadults tended to establish well-defined home ranges over time; whereas, defining home ranges for adults proved challenging. This research addresses a gap regarding the ecology of the Amur soft-shell turtle and provides a foundation for future conservation plans.

2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile (1) has been identified as a neurobiological fluorescent ligand that may be used to develop receptor and enzyme binding affinity assays. Compound 1 was synthesised using an optimised microwave irradiation reaction and crystallised from ethanol. Crystallization occurred in the orthorhombic space group P212121 with unit cell parameters: a = 6.4487(12) Å, b = 13.648(3) Å, c = 16.571(3) Å, V = 1458(5) Å3, Z = 4. Density functional theory (DFT) (B3LYP/6-311++G (d,p)) calculations of 1 were carried out. Results showed that the optimised geometry is similar to the crystal structure parameters with a root-mean-squared deviation of 0.143 Å. Frontier molecular orbital energies and net atomic charges are discussed with a focus on potential biological interactions. Docking experiments within the active site of the neuronal nitric oxide synthase (nNOS) protein crystal structure were carried out and analysed. Important binding interactions between the DFT optimised structure and amino acids within the nNOS active site were identified that explain the strong NOS binding affinity reported. Fluorescent properties of 1 were studied using aprotic solvents of different polarities. Compound 1 showed the highest fluorescence intensity in polar solvents with excitation and emission values of 336 nm and 380 nm, respectively.

We report a detailed investigation of vibrational modes, structure, and dynamics of glutathione (GSH) solutions using ultrasonic relaxation spectroscopy, FT-IR vibrational spectroscopy and electronic absorption measurements. The experimental data were analyzed in view of density functional theory (DFT) and molecular docking calculations. Three distinct Debye-type relaxation processes are resolved in the acoustic spectra, which are assigned to conformational changes between GSH conformers, self-association of GSH, and protonation processes. The standard volume changes for each process were estimated both experimentally and theoretically revealing a close resemblance among them. The higher the effect of the relaxation process in the structure, the greater the induced volume changes. From the temperature dependence of specific acoustic parameters, the thermodynamic characteristics of each process were determined. The experimental FT-IR spectra were compared with the corresponding theoretically predicted vibrational spectra revealing that the GSH dimers and extended conformers dominate the structure of GSH solutions in the high concentration region. The absorption spectra in the ultraviolet region confirmed the gradual aggregation mechanism that takes place in the aqueous GSH solutions. The results of the present study were discussed and analyzed in the framework of the current phenomenological status of the field.

A series of (benzoimidazol-2-ylmethyl)amine palladium(II) complexes have been employed as catalysts in the homogenous hydrogenation of alkenes and alkynes under mild conditions. A correlation between the catalytic activity and the nature of the ligand was established. Kinetic studies of the hydrogenation reactions of styrene established pseudo-first-order dependence on styrene substrate. On the other hand, partial orders with respect to H2 and catalyst concentrations were obtained consistent with the formation of palladium(II) monohydride species as the active species. The nature of the solvent used influenced the hydrogenation reactions, where coordinating solvents resulted in lower catalytic activities. Density functional theory investigations provided valuable insights into the reactivity trends and influence of complex structure on the hydrogenation reactions.

How to achieve sustainable development and protection of historical district is a worthwhile research topic. As a vital way to update urban space, tourism development in historical district is an effective solution to redistribute urban functions and increase urban vitality. This paper takes the Insadong in South Korea as a case to carry out the evaluation of tourist satisfaction in historical districts. The research finds that: 1) The tourist satisfaction evaluation of Insadong includes 6 dimensions in total, namely “Embodiment of historical elements”, “The blend of tradition and modernity”, Industry distribution and type", "Consumer demand", "Street layout and function", "Landscaping". The most satisfying for tourists is "Landscaping", and the most dissatisfying is "Street layout and function". 2) “The blend of tradition and modernity” has the highest weight while “Industry distribution and type” has the lowest one in the analysis of influencing factors on overall satisfaction. 3) The analysis of the common factor weight and the common factor satisfaction shows that “The blend of tradition and modernity” and “Street layout and function” are the parts that need to be improved. “Consumer demand” also has a lot of room for promotion. The research results will benefit to enhance the tourist experiences of historical district and provide theoretical basis and practical experience reference for effective protection and sustainable development of historical district.

The demand for precise indoor localization services is steadily increasing. Among various methods, fingerprint-based indoor localization has become a popular choice due to its exceptional accuracy, cost-effectiveness, and ease of implementation. However, its performance degrades significantly as a result of multipath signal attenuation and environmental changes. In this paper, we propose an indoor localization method based on fingerprints using self-attention and long short-term memory (LSTM). By integrating a self-attention mechanism and LSTM network, the proposed method exhibits outstanding positioning accuracy and robustness in diverse experimental environments. The performance of the proposed method is evaluated under two different experimental scenarios, which involve 2D and 3D moving trajectories, respectively. The experimental results demonstrate that our approach achieves an average localization error of 1.76 m and 2.83 m in the respective scenarios, outperforming the existing state-of-the-art methods by 42.67% and 31.64%.

Intercropping significantly improves land use efficiency and soil fertility. This study examines the impact of three cultivation systems (monoculture sugarcane, peanut-sugarcane and soybean-sugarcane intercropping) on soil properties and diazotrophs. Sugarcane rhizosphere soil was sampled from the farmers’ field. Soil properties and nifH gene abundance were analyzed by high throughput sequencing. Moreover, a total of 436,458 nifH gene sequences were obtained and classified into the 3201 unique operational taxonomic units (OTUs). Maximum unique OTUs resulted with soybean-sugarcane intercropping (<375). The dominant groups across all cultivation were Alpha-proteobacteria and Beta-proteobacteria. On the basis of microbial community structure, intercropping systems were more diverse than monoculture sugarcane. In the genus level, Bradyrhizobium, Burkholderia, Pelomonas, and Sphingomonas were predominant in the intercropping systems. Moreover, diazotrophic bacterial communities of these cultivation systems were positively correlated to the soil pH and soil enzyme protease. Moreover, low available P recovered from intercropping system showed a strong correlation with higher nutrient uptake activity of soil microbes. Based on the results, our investigation concluded that intercropping system caused a positive effect on the growth of diazotrophic bacterial communities and it might boost the soil fertility and this kind of study helps to develop an eco-friendly technology for sustainable sugarcane production.

Numerous researchers acknowledge that occupational pension protects employees. However, the total occupational pension is shared by employees and employers in China, which is a cost. This study aimed to explore the occupational pension on corporate social responsibility (CSR) and organizational resilience. We drew upon insights from cost-stickiness and resource-based theories to develop a model that illuminates how occupational pension affected firms’ stance toward CSR in the context of the COVID-19 pandemic and how this, in turn, has result organizational resilience. This study categorized CSR into strategic and responsive activities based on cost stickiness. We selected a total of 34,145 observations of Chinese listed companies over the period 2010-2023 as a sample to investigate whether occupational pension changes CSR strategies. The results showed that the cost pressure to contribute to occupational pension drove firms to reduce their responsive CSR and boost their strategic CSR. Moreover, strategic CSR improved organizational resilience, but responsive CSR did not. This relationship between occupational pension and CSR was significantly and negatively moderated by the minimum wage and population aging. Whereas, the relationship between CSR and organizational resilience was significantly and positively moderated by digital transformation and marketing capabilities. This study has implications for decision-making regarding high-quality firm development.

Antioxidants are molecules that neutralize free radicals. In general, the reaction mechanisms of antioxidants are well known. The main reaction mechanisms of antioxidants are electron transfer (ET), proton transfer (PT), H atom transfer (HAT) and radical adduction (RAF). The study of these mechanisms is helpful to understand how antioxidants control high free radical levels on the cell. There are many studies focused on determine the main mechanism of an antioxidant to neutralize a wide spectrum of radicals, mainly reactive oxygen species (ROS) type radicals. Most of these antioxidants are polyphenols type compounds. Some esters, amides and metal-antioxidants have shown antioxidant activity. There are few experimental and theoretical studies about the antioxidant reaction mechanism of the aforementioned compounds. In this work, we shown the reaction mechanism proposed of an amide and its metal-antioxidant counterpart. We show how the presence of the metal increase the electron transfer on polar media and the H transfer in non-polar media. Even though, esters and amides are non-polar compound, the scavenger activity is good for the metal-antioxidant compound in no-polar media

Environmental responsibility and economic benefits have promoted the development of closed-loop supply chain (CLSC), and shortages and channels are considered to be two important issues in CLSC. This paper explores ordering and channel decisions in CLSC with new and differentiated remanufactured products, and considers the price and sales effort-dependent demands, as well as the proportion of emergency orders determined by emergency order costs and backorder losses, and establishes an integrated and decentralized CLSC game models. We introduce a stochastic sales effort, which affects two types of products. Numerical results show that sales effort and the order quantity of new and remanufactured products exhibit concave and convex functions, respectively. Wherein, the upper limit of sales effort has a greater impact on supply chain decisions. High sales efforts can serve as a means of coordinating dispersed supply chains. Moreover, in different cases, decisions of integrated channel are better than those of decentralized channel. Finally, whether the supply chain adopts an emergency order strategy depends on the relative cost of emergency orders and out of stock costs. According to the research in this article, some management insights are also provided.

Rice is the grain feeds more than half of the world population. It is an important staple food provides twenty percent of the calories consumed worldwide. Food safety affects the health of consumers. Establishing an effective traceability system is one of the primary measures to protect rice quality and food safety. Blockchain-based traceability system has the characteristics of data tamper-proofing, decentralization, and co-governance. This paper proposed a rice traceability scheme based on blockchain technology that selects the critical nodes in the rice industry chain to construct a blockchain network to achieve transparent data sharing. It is meaningful for both enterprises and consumers. It can let enterprises get the real quality information of rice and related raw materials. Consumers can get the true information of rice and rice products to buy safe and healthy food. The scheme is proved feasible by simulating the traceability of the rice supply chain.

Cadmium(II) contamination in the environment is an emerging problem due to its acute toxicity and mobility, so it is very urgent to remove this species from industrial wastewater before it is discharged into the environment. Thus, a starch-based activated carbon (AC) with a specific surface area of 1600 m2g-1 is used as an adsorbent for the capturing of toxic cadmium(II) ions from synthetic solutions. The sorbent is characterized by BET, SEM, TEM, XRD, FT-IR, TGA, and zeta potential. The maximum uptake (284 mg g-1) of Cadmium(II) ion is obtained at pH 6. The thermodynamic parameters like ∆G, ∆H, ΔS are found to be -17.42 kJmol-1, 6.49 kJ mol-1, and 55.66 Jmol-1K-1 respectively, revealing that the adsorption mechanism is endothermic, spontaneous, and feasible. The experimental data follows the D-R and Langmuir models well. The mass transfer is controlled by pseudo 2nd order kinetics. Furthermore, the density functional theory simulations demonstrate that the activated carbon strongly interacted with the Cd(II) ion through its various active sites. The adsorption energy noted for all interactive sites is highly negative (-0.45 eV to -10.03 eV), which shows that the adsorption process is spontaneous and stable which is in agreement with the experimental thermodynamics analysis.

1-[(4-ethyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-4-phenyl-1H-1,2,3-triazole (Ph4) and1-[(4-ethyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-5-phenyl-1H-1,2,3-triazole (Ph5) are new isomers of the triazole derivative family, were synthesized and tested on the corrosion of mild steel in molar hydrochloric acid molar media using weight loss, electrochemical polarization and impedance spectroscopy. Then the experimental results were confirmed by quantum chemical calculations using DFT at B3LYP /6-31G (d,p). The compound Ph4 is the best inhibitor and its inhibitory efficiency increased with increasing concentration and reaching 95% at 10⁻³ M. Polarization curves studies show that both compounds tested are mixed-type inhibitors. Nyquist curves presented a single capacitive loop, their diameter increases progressively with both inhibitors concentration. The change of the substitution phenyl from position 5 to position 4 in the triazole ring increases the inhibitory effect of the triazole compounds. The effect of temperature on the corrosion behavior of iron indicates that the inhibitory efficiency of the two inhibitors decreases with increasing temperature in the range of 308 to 338K. DFT study is in good correlationwith the experimental results.