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13 pages, 3214 KiB  
Communication
Novel Approach for the Preparation of a Highly Hydrophobic Coating Material Exhibiting Self-Healing Properties
by Uwe Holzdörfer, Wael Ali, Eckhard Schollmeyer, Jochen S. Gutmann, Thomas Mayer-Gall and Torsten Textor
Molecules 2024, 29(16), 3766; https://doi.org/10.3390/molecules29163766 (registering DOI) - 9 Aug 2024
Abstract
A concept to prepare a highly hydrophobic composite with self-healing properties has been designed and verified. The new material is based on a composite of a crystalline hydrophobic fluoro wax, synthesized from montan waxes and perfluoroethylene alcohols, combined with spherical silica nanoparticles equipped [...] Read more.
A concept to prepare a highly hydrophobic composite with self-healing properties has been designed and verified. The new material is based on a composite of a crystalline hydrophobic fluoro wax, synthesized from montan waxes and perfluoroethylene alcohols, combined with spherical silica nanoparticles equipped with a hydrophobic shell. Highly repellent layers were prepared using this combination of a hydrophobic crystalline wax and silica nanoparticles. The novel aspect of our concept was to prepare a ladder-like structure of the hydrophobic shell allowing the inclusion of a certain share of wax molecules. Wax molecules trapped in the hydrophobic structure during mixing are hindered from crystallizing; therefore, these molecules maintain a higher mobility compared to crystallized molecules. When a thin layer of the composite material is mechanically damaged, the mobile wax molecules can migrate and heal the defects to a certain extent. The general preparation of the composite is described and XRD analysis demonstrated that a certain share of wax molecules in the composite are hindered to crystallize. Furthermore, we show that the resulting material can recovery its repellent properties after surface damage. Full article
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16 pages, 1414 KiB  
Review
T Cell Responses during Human Immunodeficiency Virus/Mycobacterium tuberculosis Coinfection
by José Alejandro Bohórquez, Chinnaswamy Jagannath, Huanbin Xu, Xiaolei Wang and Guohua Yi
Vaccines 2024, 12(8), 901; https://doi.org/10.3390/vaccines12080901 (registering DOI) - 9 Aug 2024
Abstract
Coinfection with Mycobacterium tuberculosis (Mtb) and the human immunodeficiency virus (HIV) is a significant public health concern. Individuals infected with Mtb who acquire HIV are approximately 16 times more likely to develop active tuberculosis. T cells play an important role as [...] Read more.
Coinfection with Mycobacterium tuberculosis (Mtb) and the human immunodeficiency virus (HIV) is a significant public health concern. Individuals infected with Mtb who acquire HIV are approximately 16 times more likely to develop active tuberculosis. T cells play an important role as both targets for HIV infection and mediators of the immune response against both pathogens. This review aims to synthesize the current literature and provide insights into the effects of HIV/Mtb coinfection on T cell populations and their contributions to immunity. Evidence from multiple in vitro and in vivo studies demonstrates that T helper responses are severely compromised during coinfection, leading to impaired cytotoxic responses. Moreover, HIV’s targeting of Mtb-specific cells, including those within granulomas, offers an explanation for the severe progression of the disease. Herein, we discuss the patterns of differentiation, exhaustion, and transcriptomic changes in T cells during coinfection, as well as the metabolic adaptations that are necessary for T cell maintenance and functionality. This review highlights the interconnectedness of the immune response and the pathogenesis of HIV/Mtb coinfection. Full article
(This article belongs to the Special Issue Antiviral T and B Cell Immunity)
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26 pages, 8566 KiB  
Article
Queer Latinx Bodies and AIDS: Joey Terrill’s “Still Here” and “Once Upon A Time”
by Alexis Salas
Arts 2024, 13(4), 133; https://doi.org/10.3390/arts13040133 (registering DOI) - 9 Aug 2024
Abstract
Through two interviews conducted two years apart, the author and artist Joey Terrill offer an intimate historical trajectory rooted in the singular voice of the artist through the discussion of artworks in the exhibitions “Joey Terrill: Still Here” and “Joey Terrill: Once Upon [...] Read more.
Through two interviews conducted two years apart, the author and artist Joey Terrill offer an intimate historical trajectory rooted in the singular voice of the artist through the discussion of artworks in the exhibitions “Joey Terrill: Still Here” and “Joey Terrill: Once Upon A Time: Paintings, 1981–2015”. The method of storytelling, interview, and art representation chronicles the artist’s emotional, intellectual, and embodied experience of illness, queerness, and resistance as an HIV-positive queer Chicano. Full article
(This article belongs to the Special Issue Queer Latinx Artists and the Human Body)
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18 pages, 3841 KiB  
Article
Alternatives for Enhancing Mechanical Properties of Recycled Rubber Seismic Isolators
by Faider S. Rivas-Ordonez, Alex O. Meza-Munoz, Ingrid E. Madera-Sierra, Manuel A. Rojas-Manzano, Edwin D. Patino, Manuel I. Salmerón-Becerra and Shirley J. Dyke
Polymers 2024, 16(16), 2258; https://doi.org/10.3390/polym16162258 (registering DOI) - 9 Aug 2024
Abstract
Base isolators, traditionally made from natural rubber reinforced with steel sheets (SERIs), mitigate energy during seismic events, but their use in developing countries has been limited due to high cost and weight. To make them more accessible, lighter, cost-effective reinforcement fibers have been [...] Read more.
Base isolators, traditionally made from natural rubber reinforced with steel sheets (SERIs), mitigate energy during seismic events, but their use in developing countries has been limited due to high cost and weight. To make them more accessible, lighter, cost-effective reinforcement fibers have been utilized. Additionally, the increasing use of natural rubber has caused waste storage and disposal issues, contributing to environmental pollution and disease spread. Exploring recycled rubber matrices as alternatives, this study improves seismic isolators’ mechanical properties through modified reinforcements and layer adhesion. Eight reinforcement materials and eight adhesives, which may be activated with or without heat application, are systematically evaluated. Employing the chosen reinforcements and adhesives, prototypes are tested mechanically to examine their vertical and horizontal performance through cyclic compression and cyclic shear testing. Two innovative devices using recycled rubber matrices were developed, one using a layering technique and another through a monolithic approach shaped with heat and pressure. Both integrate a fiberglass mesh reinforced with epoxy resin; one employs a heat-activated hybrid adhesive, while the other uses a cold bonding adhesive. These prototypes exhibit potential in advancing seismic isolation technology for low-rise buildings in developing countries, highlighting the viability of recycled materials in critical structural applications. Full article
(This article belongs to the Section Polymer Composites and Nanocomposites)
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9 pages, 4305 KiB  
Article
Granzyme B Expression in Conjunctiva of Patients with Pterygium
by Yoojin Choi, Isa Samad, Harshini Chakravarthy, Joanne Matsubara, David J. Granville and Sonia N. Yeung
Int. J. Mol. Sci. 2024, 25(16), 8679; https://doi.org/10.3390/ijms25168679 (registering DOI) - 9 Aug 2024
Abstract
Pterygium is often associated with chronic ultraviolet (UV) radiation exposure and characterized by the overgrowth of conjunctiva and extracellular matrix (ECM) remodeling. Notably, several studies in the skin have demonstrated that chronic UV radiation can upregulate Granzyme B (GrB) expression and increase ECM [...] Read more.
Pterygium is often associated with chronic ultraviolet (UV) radiation exposure and characterized by the overgrowth of conjunctiva and extracellular matrix (ECM) remodeling. Notably, several studies in the skin have demonstrated that chronic UV radiation can upregulate Granzyme B (GrB) expression and increase ECM degradation. The aim of this study was to compare GrB expression between pterygium and healthy controls and to further link this GrB expression to mast cells. Post-mortem pterygium tissues and conjunctival tissues from age-matched controls were used to assess GrB expression via immunofluorescence and microscopy. We found a significantly higher density of GrB+ cells from pterygium specimens compared to healthy controls. Furthermore, many of the GrB+ cells in pterygium specimens co-expressed tryptase, a mast cell marker. These findings suggest a role for conjunctival mast cell-secreted GrB in the pathogenesis of pterygium and highlight GrB as a possible therapeutic target in delaying or halting pterygium progression. Full article
(This article belongs to the Special Issue Dry Eye and Ocular Surface Disorders, 5th Edition)
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1 pages, 139 KiB  
Correction
Correction: Oliveira et al. Effect of Polymer Hydrophobicity in the Performance of Hybrid Gel Gas Sensors for E-Noses. Sensors 2023, 23, 3531
by Ana Rita Oliveira, Henrique M. A. Costa, Efthymia Ramou, Susana I. C. J. Palma and Ana Cecília A. Roque
Sensors 2024, 24(16), 5144; https://doi.org/10.3390/s24165144 (registering DOI) - 9 Aug 2024
Abstract
In the published publication [...] Full article
(This article belongs to the Section Sensor Materials)
15 pages, 2133 KiB  
Article
Bioprinting of a Biomimetic Microenvironment for a Retinal Regenerative Approach
by Beatrice Belgio, Sara Mantero, Filippo Iervolino, Federica Potere, Marinella Levi and Federica Boschetti
Appl. Sci. 2024, 14(16), 6980; https://doi.org/10.3390/app14166980 (registering DOI) - 9 Aug 2024
Abstract
There is an ongoing effort to advance methodologies for culturing functional photoreceptors in vitro for retinal regenerative strategies. To support the formation of functional photoreceptors, a scaffold should replicate the native environment. The aim of this study was to optimize a sodium alginate–gelatin [...] Read more.
There is an ongoing effort to advance methodologies for culturing functional photoreceptors in vitro for retinal regenerative strategies. To support the formation of functional photoreceptors, a scaffold should replicate the native environment. The aim of this study was to optimize a sodium alginate–gelatin (SA-G) bioink to mimic the retinal properties while ensuring the printing of constructs with high shape fidelity. The optimized bioink was thoroughly characterized in terms of its physical, mechanical, and rheological properties, printability assessment, and preliminary biocompatibility. The material showed a constant degradation rate, which is crucial for effective tissue regeneration as it provides support for cell differentiation and polarization while gradually degrading to allow cell proliferation and matrix deposition. The optimized bioink displayed stiffness comparable to the native photoreceptor layer, potentially providing appropriate mechanical cues for photoreceptor maturation. Additionally, it exhibited shear-thinning behavior, the presence of yield stress, and fast recovery kinetics, which are essential for successful extrusion. The high shape fidelity of 3D-printed constructs suggested the feasibility of printing complex patterns to drive photoreceptor polarization. The preliminary cell results demonstrated homogeneous cell distribution and sustained cell viability over time. Overall, these findings indicate that the optimized bioink can provide the mechanical and topographical cues necessary for cultivating photoreceptors in vitro for retinal regeneration. Full article
(This article belongs to the Special Issue Biomechanics of Soft and Hard Tissues)
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18 pages, 4812 KiB  
Article
On the Exploration of Temporal Fusion Transformers for Anomaly Detection with Multivariate Aviation Time-Series Data
by Bulent Ayhan, Erik P. Vargo and Huang Tang
Aerospace 2024, 11(8), 646; https://doi.org/10.3390/aerospace11080646 (registering DOI) - 9 Aug 2024
Abstract
In this work, we explored the feasibility of using a transformer-based time-series forecasting architecture, known as the Temporal Fusion Transformer (TFT), for anomaly detection using threaded track data from the MITRE Corporation’s Transportation Data Platform (TDP) and digital flight data. The TFT architecture [...] Read more.
In this work, we explored the feasibility of using a transformer-based time-series forecasting architecture, known as the Temporal Fusion Transformer (TFT), for anomaly detection using threaded track data from the MITRE Corporation’s Transportation Data Platform (TDP) and digital flight data. The TFT architecture has the flexibility to include both time-varying multivariate data and categorical data from multimodal data sources and conduct single-output or multi-output predictions. For anomaly detection, rather than training a TFT model to predict the outcomes of specific aviation safety events, we train a TFT model to learn nominal behavior. Any significant deviation of the TFT model’s future horizon forecast for the output flight parameters of interest from the observed time-series data is considered an anomaly when conducting evaluations. For proof-of-concept demonstrations, we used an unstable approach (UA) as the anomaly event. This type of anomaly detection approach with nominal behavior learning can be used to develop flight analytics to identify emerging safety hazards in historical flight data and has the potential to be used as an on-board early warning system to assist pilots during flight. Full article
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21 pages, 3162 KiB  
Article
Relationship between Vitamin D Insufficiency, Lipid Profile and Atherogenic Indices in Healthy Women Aged 18–50 Years
by Ilham Lhilali, Noura Zouine, Lode Godderis, Adil El Midaoui, Samir El Jaafari and Younes Filali-Zegzouti
Eur. J. Investig. Health Psychol. Educ. 2024, 14(8), 2337-2357; https://doi.org/10.3390/ejihpe14080155 (registering DOI) - 9 Aug 2024
Abstract
Although vitamin D insufficiency has been correlated with an increased risk of cardiovascular disease (CVD), there are few data on the association between 25-hydroxyvitamin D (25(OH)D) and atherogenic indices predictive of CVD. This study investigated the relationship of vitamin D status with lipid [...] Read more.
Although vitamin D insufficiency has been correlated with an increased risk of cardiovascular disease (CVD), there are few data on the association between 25-hydroxyvitamin D (25(OH)D) and atherogenic indices predictive of CVD. This study investigated the relationship of vitamin D status with lipid profile and atherogenic indices in adult women in Morocco. Three hundred women aged 18 to 50 years from Meknes were included. Fasting 25(OH)D and lipid concentrations were assayed by a one-step electrochemiluminescence-based immunoassay and an enzymatic method, respectively. Atherogenic indices (atherogenic index of plasma (AIP), atherogenic coefficient (AC), non-HDL cholesterol (non-HDL-C), Castelli risk indices I and II (CRI-I and II), and CHOLIndex (CI)) were calculated using conventional lipid parameters. Logistic regression models and operating characteristic curve (ROC) analysis were used to assess the relationship of the variables and estimate the threshold of 25(OH)D levels associated with high atherogenic indices. 25(OH) D below 20 ng/mL was significantly associated with an enhanced risk of hypertriglyceridemia and elevated values of AIP, AC, non-HDL-C, and CRI-I with an OR (95% CI) of 4.904 (1.856–12.959), 3.637 (2.149–6.158), 3.589 (1.673–7.700), 2.074 (1.215–3.540), and 2.481 (1.481–4.123), respectively. According to the ROC analysis, the likelihood of hypertriglyceridemia and high values of AIP, AC, non-HDL-C, and CRI-I were associated with 25(OH)D thresholds ≤15.15 ng/mL, ≤17.5 ng/mL, ≤19.8 ng/mL, ≤20.1 ng/mL, and ≤19.5 ng/mL, respectively, all p < 0.01. Based on the atherogenic indices, this study indicates that vitamin D below 20 ng/mL may increase the risk of cardiovascular disease in adult women. Additional health measures are essential to raise awareness among women and health professionals of preventing and controlling cardiovascular risk factors, particularly among young individuals. Full article
(This article belongs to the Collection Research in Clinical and Health Contexts)
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14 pages, 2074 KiB  
Article
Clinical Impact of Intracoronary Imaging in the Management of Stent Thrombosis
by Grigoris V. Karamasis, Athanasios Katsikis, Klio Konstantinou, Gerald J. Clesham, Paul A. Kelly, Rohan Jagathesan, Francesco Prati, Christos V. Bourantas, John R. Davies and Thomas R. Keeble
J. Clin. Med. 2024, 13(16), 4667; https://doi.org/10.3390/jcm13164667 (registering DOI) - 9 Aug 2024
Abstract
Objectives: Use of intracoronary imaging (ICI) in cases of stent thrombosis (ST) is recommended and tailored treatment appears reasonable. Nevertheless, data supporting such a strategy are lacking. The aim of this study was to evaluate the clinical impact of ICI in the management [...] Read more.
Objectives: Use of intracoronary imaging (ICI) in cases of stent thrombosis (ST) is recommended and tailored treatment appears reasonable. Nevertheless, data supporting such a strategy are lacking. The aim of this study was to evaluate the clinical impact of ICI in the management of ST. Methods: The unadjusted study population was consecutive patients with definite ST presenting in a single tertiary cardiac centre and undergoing percutaneous coronary intervention (PCI). The presumed major mechanism of ST was assigned according to the real-time ICI interpretation by the PCI operator. Propensity score matching was performed with regard to ICI use to form the adjusted population and Kaplan–Meier analysis was applied to compare survival free of cardiac death (CD) or target lesion revascularization (TLR). Results: The unadjusted population included 130 ST patients, with the majority presenting with ST-elevation myocardial infarction (STEMI) (88%) and very late ST (86%). ICI was performed in 45 patients, of whom optical coherence tomography (OCT) was performed in 30 cases. When the individual ST mechanisms were viewed as groups, there was an interaction observed between type of treatment (stent vs. non-stent) and ST mechanism, with non-stent treatment being more prevalent in cases of underexpansion, malapposition, in-stent restenosis and mechanism uncertainty. After application of matching, two groups of 30 patients were formed. ICI-guided management resulted in better survival free of CD–TLR at 2 years (93% vs. 73%, p = 0.037). Conclusions: Intracoronary imaging guidance during PCI for ST had a direct impact on management (stent vs. non-stent) and resulted in a lower event rate at mid-term follow-up when propensity matched analysis was applied. Full article
(This article belongs to the Special Issue Percutaneous Coronary Intervention: Clinical Updates and Perspectives)
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12 pages, 4422 KiB  
Article
Reduced Incidence of Pneumothorax and Chest Tube Placement Following Transthoracic CT-Guided Lung Biopsy with Gelatin Sponge Torpedo Track Embolization: A Propensity Score–Matched Study
by Sasikorn Feinggumloon, Panupong Radchauppanone, Tanapong Panpikoon, Chinnarat Buangam, Kaewpitcha Pichitpichatkul and Tharintorn Treesit
J. Clin. Med. 2024, 13(16), 4666; https://doi.org/10.3390/jcm13164666 (registering DOI) - 9 Aug 2024
Abstract
Objectives: To evaluate the effectiveness of track embolization using gelatin sponge torpedo in reducing the incidence of pneumothorax and chest tube placement after percutaneous CT-guided lung biopsy. Methods: A retrospective single-center analysis of percutaneous computed tomography (CT)-guided transthoracic lung biopsies was [...] Read more.
Objectives: To evaluate the effectiveness of track embolization using gelatin sponge torpedo in reducing the incidence of pneumothorax and chest tube placement after percutaneous CT-guided lung biopsy. Methods: A retrospective single-center analysis of percutaneous computed tomography (CT)-guided transthoracic lung biopsies was performed between 2017 and 2022. After excluding the patients who received an ultrasound-guided biopsy, combined lung biopsy with ablation, fiducial placement, unsuccessful procedure due to uncooperative patient, and age under 18 years, 884 patients’ clinical information was collected (667 without track embolization and 217 with track embolization). The incidence of early and late pneumothorax and chest tube placement were compared between the two groups. Propensity score matching (PSM) was applied to minimize selection bias. Univariable and multivariable analyses were performed to determine risk factors for pneumothorax. Results: After PSM, the baseline differences and all factors that could affect the incidence of pneumothorax were balanced between the track embolization group (217 patients) and the non-track embolization group (217 patients). The incidence rates of early pneumothorax (13.4% vs. 24.0% p = 0.005), late pneumothorax (11.0% vs. 18.0% p = 0.021), and chest tube placement (0.9% vs. 4.6% p = 0.036) were significantly decreased in the track embolization group. However, the success rate of tissue diagnosis yield and length of hospital stay were not significantly different between the two groups. In multivariate analysis, the risk of pneumothorax increased as the fissure was passed (OR = 3.719, p = 0.027). Conclusions: Using track embolization with a gelatin sponge torpedo significantly decreased the incidence of pneumothorax and chest tube placement following percutaneous CT-guided lung biopsy. Full article
(This article belongs to the Section Pulmonology)
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20 pages, 543 KiB  
Article
Working Memory and Cross-Linguistic Influence on Vocabulary Acquisition
by Elizabeth Flores-Salgado and Aldo Falú Gutiérrez-Koyoc
Brain Sci. 2024, 14(8), 796; https://doi.org/10.3390/brainsci14080796 (registering DOI) - 9 Aug 2024
Abstract
The purpose of this study was to analyze the cross-linguistic influence of previously learned languages and working memory capacities on the vocabulary performance of two different typological languages. The objectives of this study were (1) to compare the working memory capacities of bilingual [...] Read more.
The purpose of this study was to analyze the cross-linguistic influence of previously learned languages and working memory capacities on the vocabulary performance of two different typological languages. The objectives of this study were (1) to compare the working memory capacities of bilingual adults in relation to the vocabulary performance of two different languages never learned by the participants, and (2) to analyze to what extent the typology of previously learned languages influences working memory capacities in relation to the vocabulary performance of French and Nahuatl. A group of 43 Mexican Spanish college students participated in this experimental study. The participants completed a series of working memory tasks in Nahuatl and French. The results showed that working memory capacities were lower in Nahuatl than in French. Thus, a correlation was found between their first and second language and vocabulary performance in French. We can consider the influence of previously learned languages as a significant factor in vocabulary acquisition in accordance with the participants’ working memory capacities. Full article
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16 pages, 4231 KiB  
Article
Bending Collapse and Energy Absorption of Dual-Phase Lattice Structures
by Zihao Chen, Zijie Zhu, Bangzhen Li, Kehua Leng, Min Yu, Zhixin Huang and Ying Li
Materials 2024, 17(16), 3952; https://doi.org/10.3390/ma17163952 (registering DOI) - 9 Aug 2024
Abstract
A dual-phase lattice structure composed of mixed units with hard and soft phase characteristics is proposed in this work. The proposed lattice structure has high specific energy absorption and high compressive strength. The load response and energy absorption characteristics under bending loads were [...] Read more.
A dual-phase lattice structure composed of mixed units with hard and soft phase characteristics is proposed in this work. The proposed lattice structure has high specific energy absorption and high compressive strength. The load response and energy absorption characteristics under bending loads were studied through three-point bending tests and numerical analysis methods. The research results indicate that although the deformation modes of the given lattice structure are the same, the dual-phase design strategy significantly improves the bending performance of the lattice structure: the bending modulus is increased by 744.7%, and the specific energy absorption is increased by 243.5%. Full article
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17 pages, 5628 KiB  
Article
Simulation and Catastrophe Detection of Spontaneous Combustion Processes in Sulfide Ores
by Wei Pan, Shuo Wang, Ruge Yi and Youqing Kang
Appl. Sci. 2024, 14(16), 6979; https://doi.org/10.3390/app14166979 (registering DOI) - 9 Aug 2024
Abstract
Spontaneous combustion of sulfide ores during mining can lead to severe fires. To explore the transformation of state in the whole process of spontaneous combustion of sulfide ores, the simulation experiment of the whole unsteady process of spontaneous combustion of sulfide ore heap [...] Read more.
Spontaneous combustion of sulfide ores during mining can lead to severe fires. To explore the transformation of state in the whole process of spontaneous combustion of sulfide ores, the simulation experiment of the whole unsteady process of spontaneous combustion of sulfide ore heap was carried out, and the most appropriate wavelet function was selected, combined with catastrophe detection and other methods for data mining and processing. The results indicate spatial differences in the response of the ore heap to environmental temperature changes during the whole unsteady process of spontaneous combustion of the sulfide ore heap. The reaction in the area near the surface of the heap is more prominent and faster, and the response in the area near the center of the heap is longer in duration. Moreover, there must be at least one catastrophe point in this process, and the catastrophe temperature must be between 108.2 °C and 113.9 °C. Finally, the whole unsteady process of the spontaneous combustion of the sulfide ore heap can be divided into four regions. Among them, region (II) is in a stage of obvious self-heating/near spontaneous combustion, and it is the catastrophe stage. Full article
(This article belongs to the Section Energy Science and Technology)
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14 pages, 16469 KiB  
Article
Rational Design of Non-Covalent Imprinted Polymers Based on the Combination of Molecular Dynamics Simulation and Quantum Mechanics Calculations
by Xue Yu, Jiangyang Mo, Mengxia Yan, Jianhui Xin, Xuejun Cao, Jiawen Wu and Junfen Wan
Polymers 2024, 16(16), 2257; https://doi.org/10.3390/polym16162257 (registering DOI) - 9 Aug 2024
Abstract
Molecular imprinting is a promising approach for developing polymeric materials as artificial receptors. However, only a few types of molecularly imprinted polymers (MIPs) are commercially available, and most research on MIPS is still in the experimental phase. The significant limitation has been [...] Read more.
Molecular imprinting is a promising approach for developing polymeric materials as artificial receptors. However, only a few types of molecularly imprinted polymers (MIPs) are commercially available, and most research on MIPS is still in the experimental phase. The significant limitation has been a challenge for screening imprinting systems, particularly for weak functional target molecules. Herein, a combined method of quantum mechanics (QM) computations and molecular dynamics (MD) simulations was employed to screen an appropriate 2,4-dichlorophenoxyacetic acid (2,4-D) imprinting system. QM calculations were performed using the Gaussian 09 software. MD simulations were conducted using the Gromacs2018.8 software suite. The QM computation results were consistent with those of the MD simulations. In the MD simulations, a realistic model of the ‘actual’ pre-polymerisation mixture was obtained by introducing numerous components in the simulations to thoroughly investigate all non-covalent interactions during imprinting. This study systematically examined MIP systems using computer simulations and established a theoretical prediction model for the affinity and selectivity of MIPs. The combined method of QM computations and MD simulations provides a robust foundation for the rational design of MIPs. Full article
(This article belongs to the Section Polymer Applications)
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