Article
Chemistry, Applied
Jinrui Zhang, Jie Yin, Wendi Fu, Hongshun Ran, Wei Jiang, Hongping Li, Wenshuai Zhu, Huaming Li, Ming Zhang
Summary: Silica-based porous ionic liquids (OS-PIL) functionalized with quaternary ammonium salt were successfully synthesized to remove dibenzo-thiophene (DBT) in model fuel. The OS-PIL exhibited high extraction activity with a Nernst partition coefficient of 4.22. The synergistic effect between porous materials and ionic liquids, along with the multiple sites in the quaternary ammonium salt, greatly contributed to the high extractive desulfurization efficiency.
FUEL PROCESSING TECHNOLOGY
(2023)
Article
Chemistry, Physical
Jingwen Li, Yanwen Guo, Junjun Tan, Bing Hu
Summary: A novel family of imidazole-based polyoxometalate dicationic ionic liquids catalysts were synthesized for efficient desulfurization of fuel oil, showing excellent desulfurization efficiency and recyclability. The possible mechanism of the ECODS process was proposed based on the catalytic performance under different conditions.
Article
Chemistry, Physical
Zhezheng Ding, Timing Fang, Guohui Zhou, Xiao Tang, Yan Wang, Xiaomin Liu
Summary: Metal-based coordinated ionic liquids have attracted attention for their high sulfide selectivity and desulfurization rate in extractive desulfurization. In this study, the interactions between NMP-FeCl3 and TH in the presence of model oil were systematically investigated using density functional theory. Various types of interactions, including S-Fe coordination, were observed. S-Fe coordination was identified as the predominant desulfurization mechanism for extracting TH from fuel oils.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Lianwen He, Jing He, Peng Cui, Yuting Feng, Mingqing Hua, Jinrui Zhang, Peiwen Wu, Wenshuai Zhu, Huaming Li, Zhichang Liu, Chunming Xu
Summary: By introducing porous boron nitride into ionic liquids, the efficiency of sulfur extraction from fuel oil can be improved. Using m-BN-PIL as an extractant under optimized conditions achieves desulfurization performances of 59.2% and 61.8% for dibenzothiophene and 4-methyldibenzothiophene, respectively. After four stepwise extractions, the extraction efficiency over dibenzothiophene reaches 98.2%, achieving deep desulfurization of fuel oil.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Chemical
Guojia Yu, Dongyu Jin, Xinyu Li, Fan Zhang, Shichao Tian, Yixin Qu, Zhiyong Zhou, Zhongqi Ren
Summary: A nitrogen-containing ionic liquid was used to effectively remove sulfur-containing contaminants from model fuel oil, demonstrating its selectivity and stability.
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2022)
Article
Energy & Fuels
Wenkang Ye, Tongmiao Wang
Summary: This study introduces a novel three-body deep eutectic solvent (DES) synthesized from nitromethylpyrrolidone (NMP) as a hydrogen bond acceptor (HBA) and benzoic acid (BEN) and water (H2O) as hydrogen bond donors (HBDs). It is used for extractive desulfurization (EDS) of model oil and analogue FCC gasoline. The results show that the three-body DES has higher activity, lower viscosity, and lower volatility, and the best desulfurization performance is achieved by a DES with a mass ratio of 8NMP/2BEN/0.06H2O containing 6 wt % water.
Article
Chemistry, Physical
Zahra Moheb-Aleaba, Mohammad Reza Khosravi-Nikou
Summary: Extractive desulfurization using ionic liquids has attracted attention due to its simplicity and easy operating conditions. However, the selection of suitable cations and anions remains a challenge. This study developed a methodology to screen cation and anion molecules for maximum sulfur removal efficiency. Through genetic algorithm and principal component analysis, it was determined that certain imidazolium and pyridinium cations combined with specific anions are promising for extractive desulfurization. The selected ionic liquid, [HMPY][N(CN)2], was synthesized and evaluated, showing potential as a solvent for removing DBT or BT from n-heptane.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Zahra Moheb-Aleaba, Mohammad Reza Khosravi-Nikou
Summary: This study developed a new methodology for screening suitable cation and anion molecules to achieve maximum sulfur removal efficiency. The best structural descriptors were selected using Genetic Algorithm, and then the most proper cations and anions were chosen using Principal Component Analysis (PCA). It was concluded that ionic liquids with imidazolium and pyridinium cations with hexyl chain, combined with [N(CN)2] and [Ac] anions, are promising extraction solvents for desulfurization.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Entian Li, Yuanyuan Zhu, Yang Xu, Yihan Zhang, Pei Yao
Summary: The combination of magnetic imidazole ionic liquids and cetyltrimethylammonium bromide was found to enhance the removal of dibenzothiophene (DBT) in gasoline, offering a promising solution for improving desulfurization performance.
SEPARATION SCIENCE AND TECHNOLOGY
(2021)
Article
Engineering, Environmental
Nan Jin, Jun Yue, Yuchao Zhao, Hongying Lu, Chengxiu Wang
Summary: The study focused on intensifying extractive desulfurization using microreactor, which succeeded in extracting aromatic heterocyclic sulfur compounds like dibenzothiophene from model diesel. The process achieved efficient desulfurization in a shorter time, with the extraction modeled based on a two-film model and investigation into the mechanisms for improved performance at higher temperatures or larger IL to MD flow ratios.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Mingyan Chen, Ziying Wang, Yucheng Liu, Jie Chen, Jie Liu, Dong Gan
Summary: The study prepared magnetic functional MOF-199 composites with good adsorption performance and easy recovery by solvothermal method for removal of thiophene from model oil. Experimental results showed that the adsorbent achieved the best desulfurization effect at 30 degrees Celsius and an oil to adsorbent ratio of 100. After 5 reuses, the adsorbent still exhibited excellent desulfurization performance.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Vladislav Gorbunov, Aleksey Buryak, Kirill Oskolok, Andrey G. Popov, Irina Tarkhanova
Summary: In this article, a series of effective catalysts based on betaine and sulfuric or phosphomolybdic acids were obtained. These compositions were characterized and tested in the oxidation of sulfur- and nitrogenous-containing compounds by H2O2. The acidity change is non-linearly influenced by the amount of heteropolyacid (HPA), and the removal of sulfur-containing compounds is correlated with the concentration of Bronsted acid sites on the catalyst surface. On the other hand, the removal of pyridine is primarily determined by the content of heteropolyacids in the catalyst.
Article
Biochemistry & Molecular Biology
Mohamed A. Habila, Zied A. ALOthman, Monerah R. ALOthman, Mohammed Salah El-Din Hassouna
Summary: In this study, carbon from palm waste was modified with an ionic liquid and evaluated for the adsorption of benzothiophene. The modified carbon showed higher adsorption capacity compared to the raw carbon. The kinetics and isotherm models indicated that the second-order kinetic model and the Freundlich model were suitable for describing the adsorption process. The prepared adsorbents showed promising results for up to five cycles of regeneration and reuse.
Article
Energy & Fuels
Zenglin Jiang, Xiaohong Wang, Hao Deng, Jia Zhao, Yugang Li
Summary: This study selected 16 environmentally friendly and easily degradable ionic liquids for fuel desulfurization research. Through molecular mechanism studies and experiments, it was found that [C2COOCH3ImC6H13][NTF2] ILs exhibited high desulfurization efficiency.
JOURNAL OF THE ENERGY INSTITUTE
(2024)
Article
Energy & Fuels
Qingwen Shan, Juan Zhang, Yajuan Wang, Wenqiang Liu
Summary: Two ionic liquid-type UiO-66 (Mod-UiO-66@(IL)) were synthesized by the hydrothermal method for studying the adsorption desulfurization performance of DBT in model oil. Among them, Mod-UiO-66@(IL1) showed the best adsorption performance with a maximum adsorption capacity of 43.52 mg/g for DBT, and also exhibited good removal effect on different sulfur compounds.
Article
Chemistry, Physical
Junze Zhao, Mengxia Ji, Hailong Chen, Yu-Xiang Weng, Jun Zhong, Yingjie Li, Shengyao Wang, Ziran Chen, Jiexiang Xia, Huaming Li
Summary: A novel interfacial C-S bond modulated Z scheme heterojunction photocatalyst is constructed to accelerate the photogenerated electron transfer, leading to enhanced CO2 reduction conversion efficiency. The photocatalytic CO2 conversion to CO yield of the composite is 5 and 4-fold of Bi19S27Br3 and g-C3N4, respectively, without the addition of sacrificial agent or photosensitizer.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Physical
Qingsong Hu, Jintao Dong, Yong Chen, Jianjian Yi, Jiexiang Xia, Sheng Yin, Huaming Li
Summary: In this study, MIL-125(Ti)/BiOI nanocomposite was synthesized and applied for the adsorption and degradation of specific organic contaminants in water. The nanocomposite exhibited high adsorption capacity and photodegradation rate due to the advantageous interface contact and electron transfer of MIL-125(Ti) and BiOI. This research extends the knowledge in constructing bifunctional nanocomposites with potential applications.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Zhiyuan Pang, Bin Wang, Xingwang Yan, Chongtai Wang, Sheng Yin, Huaming Li, Jiexiang Xia
Summary: This study successfully designed a novel Sillen-structured multimetal high entropy oxyhalide material, which combines the benefits of high stability and more active sites with improved migration and separation of photogenerated electrons, showing promising catalytic activity for organic pollutants degradation.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Junze Zhao, Gaopeng Liu, Yi Zhang, Jintao Dong, Yu Wang, Yunmiao Liu, Huaming Li, Jiexiang Xia
Summary: This study improves the activity of the photo-Fenton catalyst by synthesizing MoS2/FeOCl (MS/FOC) heterojunction. The results show that with the assistance of MS, MS/FOC has higher charge transfer efficiency and can efficiently degrade pollutants in water.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Multidisciplinary
Lixian Xu, Jie Yin, Yaping Luo, Hui Liu, Hongping Li, Linhua Zhu, Jing He, Wei Jiang, Wenshuai Zhu, Huaming Li
Summary: In this study, a novel DES based on caprolactam and tetrabutylammonium bromide was prepared and showed high desulfurization efficiency of 96.6% in diesel fuel. The extraction mechanism was investigated using spectroscopy techniques.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Environmental Sciences
Zhiyuan Pang, Bin Wang, Xingwang Yan, Yingjie Hua, Sheng Yin, Huaming Li, Jiexiang Xia
Summary: The Sillen-structured bimetallic oxyhalide CdBiO2Br was successfully synthesized using a simple solvothermal method in the presence of a reactive ionic liquid. The introduction of CdBiO2Br shortened the distance between layers, facilitating the migration and separation of photogenerated carriers and promoting the generation of reactive oxygen species. This study provides a feasible scheme for the research and development of new layered photocatalytic materials.
ENVIRONMENTAL TECHNOLOGY
(2023)
Article
Chemistry, Physical
Wei Jiang, Xin An, Jin Xiao, Zhenzhen Yang, Jixing Liu, Hao Chen, Hongping Li, Wenshuai Zhu, Huaming Li, Sheng Dai
Summary: By using single-atom chromium catalysts on multiwalled carbon nanotubes, efficient oxidative desulfurization reactions have been achieved, with promising catalytic performance and cycling stability, providing a potential catalyst for sulfur removal in practical fuels.
Article
Engineering, Environmental
Xingwang Yan, Bin Wang, Junze Zhao, Gaopeng Liu, Mengxia Ji, Xiaolin Zhang, Paul K. Chu, Huaming Li, Jiexiang Xia
Summary: In this study, hierarchical columnar ZnIn2S4/BiVO4 (ZIS/BVO) Z-scheme composite was designed to achieve high-speed directional migration and separation of photogenerated carriers at heterointerfaces. The structure and performance of the composite material were verified by spectroscopy and microscopy. The optimized composite material exhibited enhanced photocatalytic mineralization antibiotic properties.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Jun Di, Yan Li, Yi Zhang, Yiling Liu, Suwei Wang, Yao Wu, Huaming Li, Jiexiang Xia
Summary: Novel graphene-like boron nitride (BN)/Bi3O4Br photocatalysts were synthesized controllably for the first time through a facile solvothermal method. Layer contact stacking between graphene-like BN and ultrathin Bi3O4Br was achieved with strong interaction. Dehalogenation and ultrathin structure of Bi3O4Br were designed to enhance visible light absorption and accelerate charge transfer, resulting in greatly improved photocatalytic performance. Graphene-like BN acted as a surface electron-withdrawing center and adsorption center, facilitating molecular oxygen activation. O-2(center dot-) was identified as the main active species during the degradation process.
TRANSACTIONS OF TIANJIN UNIVERSITY
(2023)
Article
Chemistry, Physical
Yi Zhang, Jun Di, Xingwang Zhu, Mengxia Ji, Chao Chen, Yanan Liu, Lina Li, Tiange Wei, Huaming Li, Jiexiang Xia
Summary: This study designs oxygen-vacancy-rich Bi2Sn2O7 (BSO) and Bi-O vacancy pairs on ultrathin BiOBr (BOB) to construct a chemical bonding interface, forming a Bi2Sn2O7/BiOBr (BSOB) S-scheme heterojunction. BSOB exhibits efficient photocatalytic nitrogen reduction performance.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Physical
Xingwang Yan, Xiaolin Zhang, Bin Wang, Ziran Chen, Junze Zhao, Gaopeng Liu, Dan Li, Qingdong Ruan, Liangliang Liu, Yue Xu, Mengxia Ji, Paul K. Chu, Huaming Li, Jiexiang Xia
Summary: Efficient heterojunction photocatalysts with spatial separation of photogenerated carriers are crucial to photo-catalysis. The unique carbonized polymer dots/ZnIn2S4 (CPDs/ZIS) Z-scheme heterojunction is designed to realize efficient spatial directional separation of photogenerated carriers and deliver enhanced photocatalytic performance in pollutant degradation. The CPDs generate more superoxide radicals to facilitate mineralization of organic pollutants and retain more holes for oxidation, while the Z-scheme migration mechanism of photogenerated carriers in the CPDs/ZIS composite preserves the original valence band potential of ZIS.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Xin An, Lingchao Xu, Lixian Xu, Linhua Zhu, Junfeng She, Jing He, Wei Jiang, Wenshuai Zhu, Huaming Li
Summary: A rational architectural design is proposed to synthesize yolk-shell nickel molybdate with abundant oxygen vacancies (YS-V-O-NMO) via an acid-assisted defect engineering strategy. The YS-V-O-NMO with the yolk-shell structure shows complex nanoconfined interior space, which benefits mass transfer and active site exposure. The defect engineering strategy modulates the surface electronic structure and atomic composition, enriching oxygen vacancies and enhancing catalytic activity.
INORGANIC CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Wenjuan Zou, Jintao Dong, Mengxia Ji, Bin Wang, Yingjie Li, Sheng Yin, Huaming Li, Jiexiang Xia
Summary: Bi25FeO40-B nanoparticles prepared via the mechanical ball-milling method possess abundant oxygen vacancies and show high reactive oxygen species production performance. The H2O2 decomposition efficiency can reach 55.3% using Bi25FeO40-B catalyst, which is much higher than that of Bi25FeO40 prepared by the traditional hydrothermal method. The Bi25FeO40-B/H2O2 heterogeneous Fenton system demonstrates efficient performance for simultaneous oxidation of tetracycline hydrochloride (TCH) and reduction of Cr(VI), capable of removing 75.2% of 50 mg/L TCH and 93.0% of 20 mg/L Cr(VI) at pHinitial= 7, respectively.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
Xin An, Wei Jiang, Linhua Zhu, Lingchao Xu, Junfeng She, Jing He, Wenshuai Zhu, Huaming Li
Summary: Grain boundaries can provide highly active surfaces in catalysts, but they are often ignored due to structural variations and design difficulties. This study proposes a novel strategy to prepare nickel molybdate with rich grain boundaries (RGB-NMO). The optimized morphology of RGB-NMO increases the exposure of active sites and facilitates mass transfer in the oxidative desulfurization reaction. Moreover, the engineered grain boundaries can modulate the atomic composition and electronic structure, leading to enhanced hydrogen peroxide activation capacity. The synthesized RGB-NMO demonstrates attractive desulfurization efficiency and cycling stability, providing inspiration for the design of functional materials for efficient ODS treatment.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Physical
Hui Liu, Jing He, Kun Zhu, Dongao Zhu, Linhua Zhu, Wenshuai Zhu, Huaming Li, Wei Jiang
Summary: This study developed a cobalt-doped mesoporous molecular sieve grafted with N,N-dihydroxypyromellitimide catalyst for catalytic oxidative desulfurization in diesel fuels. The integration of organic active components and porous supports enhanced the synergistic catalytic effect, resulting in improved selective oxidation of sulfides to sulfone derivatives.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemical Research Methods
Nousheen Parvaiz, Asma Abro, Syed Sikander Azam
Summary: Protein Tyrosine Phosphatase 1B (PTP1B) is a negative regulator of insulin signaling pathways and has potential as a medicinal target. This study explores the binding and conformational orientation of zinc(II) complexes in PTP1B using advanced computational methods. The findings suggest that zinc(II) complexes can bind to important residues in the enzyme and inhibit its activity.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Hira Zubair, Muhamed Salim Akhter, Muhammad Waqas, Mariam Ishtiaq, Ijaz Ahmed Bhatti, Javed Iqbal, Ahmed M. Skawky, Rasheed Ahmad Khera
Summary: Improving open-circuit voltage is crucial for enhancing the overall efficiency of organic solar cells. This study successfully improved the open-circuit voltage by modulating the molecular structure and proposed a promising design concept for acceptor molecules that may contribute to the development of advanced organic solar cells.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Jerica Wilson, Bahrad A. Sokhansanj, Wei Chuen Chong, Rohan Chandraghatgi, Gail L. Rosen, Hai-Feng Ji
Summary: Fragment-based drug design is a computer-aided drug discovery method, however, it has limitations in processing time and success rate. In this study, a new method called Fragment Databases from Screened Ligands Drug Design (FDSL-DD) was proposed, which intelligently incorporates fragment characteristics into the drug design process to improve the binding affinity between drugs and protein targets.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
M. Chamani, G. H. Farrahi
Summary: This paper employs the Generalized Particle (GP) method to simulate nanoindentation and nanoscratching, showing that this method maintains consistent atomic properties across different scales and achieves results consistent with full atomic simulations.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Paola Vottero, Elena Carlotta Olivetti, Lucia Chiara D'Agostino, Luca Di Grazia, Enrico Vezzetti, Maral Aminpour, Jacek Adam Tuszynski, Federica Marcolin
Summary: This study aims to characterize the spike protein of the SARS-CoV-2 virus and investigate its interaction with the ACE2 receptor using a geometric analysis. The 3D depth maps of the proteins are filtered using a specific convolutional filter to obtain geometric features. Geometric descriptors and a Support Vector Machine classifier are used for feature extraction and classification, revealing the geometrical reasons for the higher contagiousness of the Omicron variant compared to other variants.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Diana Margarita Mojica-Munoz, Karla Lizbeth Macias-Sanchez, Estefania Odemaris Juarez-Hernandez, Aurora Rodriguez-Alvarez, Jean-Michel Grevy, Armando Diaz-Valle, Mauricio Carrillo-Tripp, Jose Marcos Falcon-Gonzalez
Summary: By employing molecular dynamics simulations, we investigated the molecular mechanisms underlying the plasticization of starch. Our study revealed that chain size affects the solubility of starch, temperature influences its diffusivity and elastic properties, and oleic acid shows potential as an alternative plasticizer. Blending glycerol or oleic acid with water enhances the elasticity of starch.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Sandip Kumar Baidya, Suvankar Banerjee, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
Summary: This study utilized classification-based QSAR techniques and fragment-based data mining to analyze different MMP-9 inhibitors, revealing the importance of certain molecular fragments in MMP-9 inhibition. These findings have implications for the development of effective MMP-9 inhibitors in the future.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Farid Faraji Chanzab, Saber Mohammadi, Fatemeh Alemi Mahmoudi
Summary: A comprehensive study using molecular dynamics technique was conducted to investigate the behavior of PAP molecules in a n-heptane/toluene solution and the role of SWCNTs, both bare and functionalized with carboxyl groups, in the aggregation of PAP molecules. The study found that the CNTs hindered the association of PAP molecules through steric hindrance and adsorption mechanisms. The presence of carboxyl groups on the CNTs improved the stability and adsorption of PAP molecules. The results have implications for future research on controlling asphaltene precipitation in the oil industry.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami
Summary: A vigorous Monte Carlo strategy was developed to simulate the copolymerization of ethylene and 1-butene using a dual-site metallocene catalyst. The results showed that the second catalyst site had higher activity than the first site, with ethylene and 1-butene consumption rates five times higher and hydrogen transfer rates three times faster. The molar percentage of 1-butene in the copolymers synthesized from the second site was around 12%, while in the copolymers from the first site it was around 2%. Increasing the 1-butene concentration led to an increase in overall molecular weight, while increasing the hydrogen concentration resulted in a decrease in molecular weight. The ratio of ethylene to 1-butene affected the melt index and the weight fraction of crystals, with higher ratios leading to smaller melt indexes and higher weight fractions of crystals. Increasing the temperature caused changes in molecular weight, bimodal molecular weight distribution, crystal thickness and weight fraction, and density of HDPE.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Yufan Lu, Xingmin Guo, Shuya Liu
Summary: This paper investigates how to control the nontrivial topological structures of DNA nanocages by adjusting the number of ssDNA strands. A new algorithm and program are developed to calculate the component number of polyhedral links, filling the gap in computer programs on this aspect. The study provides a complete list of topological structures with different component numbers for DNA octahedrons assembled from one or more ssDNA strands.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Peng Cui, Shideng Yuan, Heng Zhang, Shiling Yuan
Summary: Understanding the mechanisms of viscosity enhancement in crude oil phases is crucial for optimizing extraction and transportation processes. This study employed molecular dynamics simulations to investigate the behavior and viscosification mechanism of asphaltene molecules in complex oil phases. The research suggests that electrostatic interactions and interactions between asphaltene and crude oil molecules contribute to the enhanced viscosity. The findings provide insight into the viscosity enhancement mechanisms in crude oil phases.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Kun Lv, Jin Zhang, Xiaohua Liu, Yuqiao Zhou, Kai Liu
Summary: In this paper, the authors propose a robust method for evaluating the interactions between chiral catalysts and substrates using computer simulations. The method involves constructing 3D models from point cloud data, filtering out non-interacting points, determining interacting points, and accurately calculating interacted volumes. Experimental results demonstrate the effectiveness of the method in removing non-interacting points and calculating interacted volumes with low errors.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Crisciele Fontana, Joao Luiz de Meirelles, Hugo Verli
Summary: By using the GROMOS force field and molecular simulations, this study assessed the dynamics of STA-analogs in aqueous solution and their interaction with water, expanding the knowledge of the conformational space of these ligands and providing potential implications for understanding conformational selection during complexation.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Wei Zhao, Wenjie Zou, Fengyang Liu, Fang Zhou, N. Emre Altun
Summary: The effect of grafting rate on the water solubility of chitosan-grafted polyacrylamide (Chi-gPAM) was investigated using molecular dynamics simulations. The results showed that the intramolecular hydrogen bonding of Chi-gPAM played a dominant role in its water solubility. Additionally, the interaction between Chi-gPAM and water increased with grafting rate.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Nassima Bachir, Samir Kenouche, Jorge I. Martinez-Araya
Summary: This study investigates the local chemical reactivity of FOX-7 and explores the interaction between the compound and different metals. The findings suggest that the stability and charge transfers of the compound are influenced by the metal involved, and the interaction between Metallocene Methyl Cations and the compound shows potential for neutralization.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
