Review
Energy & Fuels
Zefan Yan, Rongzheng Liu, Bing Liu, Youlin Shao, Malin Liu
Summary: Silicon carbide (SiC) materials are extensively used in the fields of nuclear materials and semiconductor materials due to their excellent radiation resistance, thermal conductivity, oxidation resistance, and mechanical strength. Molecular dynamics (MD) simulation is a crucial method for studying the properties, preparation, and performance of SiC materials, providing advantages at the atomic scale. This paper comprehensively overviews the MD simulation of SiC properties, preparation, and performance, summarizes the current studies of MD simulation methods and applications, and offers future perspectives and development suggestions. The importance of SiC materials in the field of nuclear materials study is highlighted. Rating: 8/10.
Article
Chemistry, Physical
Sergei Izvekov, Betsy M. Rice
Summary: This paper proposes a force-matching-based method for supervised machine learning of coarse-grained free energy potentials, known as multiscale coarse-graining via force-matching. It explores the dependence of the machine learning of the coarse-grained Helmholtz free energy potential on the clustering algorithm and develops a theory connecting the learned potentials and the clustering statistics. The proposed methodology allows for efficient development of fine-to-low resolution hierarchies of the coarse-grained models.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Polymer Science
Eun-Ki Kim, Jiwon Jung, Kyunghwa Cho, Gun Jin Yun, Jong-Chan Lee
Summary: Polybenzimidazoles (PBIs) containing two and three ether groups per repeating unit were prepared to improve processability. DOPBI and TOPBI showed better solubility and lower glass transition temperature compared to m-PBI without ether groups and OPBI with only one ether group, indicating improved melt processability. The smaller Tg values of DOPBI and TOPBI from molecular dynamics simulations were consistent with experimental data, showing their enhanced processability.
EUROPEAN POLYMER JOURNAL
(2022)
Article
Engineering, Chemical
Yoshinori Tamai
Summary: The gas permeation behavior of syndiotactic polystyrene in single crystal form was investigated. It was found that the S-I form exhibited high separation factors for CO2/N-2 and CO2/CH4, while maintaining high CO2 permeability. The mechanism of effective and efficient CO2 transport in the S-I form was examined in relation to the cavity structure in the crystal.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Yasaman Mahmoodi, Faramarz Mehrnejad, Somayeh Khanmohammadi, Masoud Shahriari, Fereshteh Rahimi, Mohammad Reza Vakili, Afsaneh Lavasanifar
Summary: In this study, we investigated the influence of crystalline nanocellulose (CNC) on the structure and dynamics of human lysozyme (hLyz) using computational and spectroscopic methods. Our findings indicate that static quenching is the main mechanism for the formation of a stable CNC-hLyz complex, driven by electrostatic interactions. The structural elements and tertiary structure of the enzyme were mostly unaffected, except for the loop regions, in the presence of cellulose nanocrystals.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Chemistry, Physical
Junfeng Wang, Yujian Hao, Bojin Zhu, Tiankun Han, Zhen Li, Jun Zhang
Summary: Paraffin wax deposition is a longstanding problem in the industry, particularly in offshore oil production. This study aims to understand the mechanism of paraffin wax crystallization behavior. The results show that middle atoms are the main contributors to crystallization, while the end atoms of n-alkanes hinder crystallization. Adding branched alkanes inhibits the crystallization of paraffin wax, but a small amount promotes crystallization. These findings provide theoretical assistance in preventing and controlling paraffin deposition.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Applied
Darian Jahanshahi, Mehdi Ostadhassan, Esmail Vessally, Jafar Azamat
Summary: This review introduces the applications of silicon carbide (SiC) nanomaterials and evaluates their ability to separate different species as membranes and adsorbents. Experimental studies have confirmed the advantages of SiC nanomaterials, and areas for further research are proposed.
SEPARATION AND PURIFICATION REVIEWS
(2023)
Article
Biochemical Research Methods
Bayo Lau, Prashant S. Emani, Jackson Chapman, Lijing Yao, Tarsus Lam, Paul Merrill, Jonathan Warrell, Mark B. Gerstein, Hugo Y. K. Lam
Summary: This paper presents a hybrid classical-quantum workflow for computer-aided drug design, specifically targeting ligand-protein binding in the presence of genetic mutations. By using quantum machine learning to infer mutation impact, the study identifies the mutation-impact predictor as the best candidate for quantum replacement. The results show that the quantum machine learning models can perform as well as, if not better than, classical baselines.
Article
Biochemistry & Molecular Biology
Lucas N. Trentin, Caroline S. Pereira, Rodrigo L. Silveira, Stefan Hill, Mathias Sorieul, Munir S. Skaf
Summary: This study investigates the relative hydrophilicity of cellulose surfaces using molecular dynamics simulations, revealing that the different crystalline faces of cellulose have varying levels of hydrophilicity, influenced by structural features, exposure of hydroxyl groups to the solvent, and hydrogen bond formation.
Article
Chemistry, Organic
Josue Vazquez-Chavez, Fatima C. Martinez-Torres, Armando Navarro-Huerta, Marcos Flores-Alamo, Mauricio Maldonado-Dominguez, Jan Blahut, Jakub Radek Stocek, Martin Dracinsky, Braulio Rodriguez-Molina, Martin A. Iglesias-Arteaga
Summary: The dimeric steroid SMR-3 was synthesized to investigate its intramolecular dynamics. Experimental and computational data reveal that electronic factors restrict the potential motion in the SMR-3 crystal.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Jian Zhang, Haochun Zhang, Dong Zhang, Wenbo Sun, Yiyi Li
Summary: In this paper, a nanoscale thermal cloak is constructed using a perforated silicon membrane, and its performance and response are evaluated. The study shows that increasing the number of holes improves the cloaking performance, and the nanoscale thermal cloak still exhibits good performance in dynamic environments. The reduction of thermal conductivity in the functional region is attributed to phonon localization.
CURRENT APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
J. J. Du, H. Y. Song, M. R. An, Y. L. Li
Summary: This study investigates the effect of rare-earth element Y content on the deformation mechanism and mechanical behavior of C/A Mg/(MgCu)100-xYx dual-phase Mg alloys. Molecular dynamics simulation reveals that the presence of element Y increases the thickness of the amorphous phase, and the diffusion of element Y promotes the amorphization of the crystalline phase.
MATERIALS & DESIGN
(2022)
Article
Physics, Applied
Dominic Klein, Eugen Eisfeld, Johannes Roth
Summary: The aim of this work is to model laser ablation of silicon on an atomistic scale using a mesoscale model for electron-phonon interaction and electron-temperature dependent potential. The widely used two-temperature model for highly excited electrons in metals has been extended to silicon by considering charge carrier transport effects (nTTM). The model is further improved by introducing a dynamic interaction potential dependent on carrier excitation. Comparisons were made between different models in terms of physical accuracy, numerical stability, and applicability in large-scale parallel computing.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
R. C. Han, H. Y. Song, L. Han, M. R. An
Summary: The effect of the position and thickness of the amorphous layer on the deformation behavior and mechanical properties of the A/C dual-phase CoCrFeMnNi HEAs under nanoindentation was investigated by molecular dynamics simulation. It was found that the amorphous layer plays a role in absorbing dislocations and hindering their continued movement, thereby enhancing the deformation strengthening of the HEAs. The thickness of the amorphous layer affects its ability to absorb dislocations.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Alexander V. Rumyantsev, Nikolay I. Borgardt, Alexander S. Prikhodko, Yuri A. Chaplygin
Summary: By experiment and simulation techniques, researchers successfully quantified the extension of disordered regions in ion-bombarded materials and found consistent results. This indicates that molecular dynamics simulation can reliably predict and quantify the extension of disordered regions.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Chemical
Wen Lai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2016)
Article
Engineering, Chemical
Fei Sun, Wen Lai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2016)
Article
Chemistry, Multidisciplinary
Fei Sun, Wen Lai Huang, Jinghai Li
Article
Multidisciplinary Sciences
Wenlai Huang, Jinghai Li, Peter P. Edwards
NATIONAL SCIENCE REVIEW
(2018)
Article
Engineering, Environmental
Jinghai Li, Wenlai Huang, Jianhua Chen, Wei Ge, Chaofeng Hou
CHEMICAL ENGINEERING JOURNAL
(2018)
Review
Chemistry, Applied
Jinghai Li, Wenlai Huang
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 9
(2018)
Article
Engineering, Chemical
Lin Zhang, Jianhua Chen, Wenlai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2018)
Article
Engineering, Chemical
Wen Lai Huang, Jinghai Li, Zhicheng Liu, Jian Zhou, Chao Ma, Li-Xiong Wen
CHEMICAL ENGINEERING SCIENCE
(2019)
Article
Computer Science, Interdisciplinary Applications
Wei Ge, Li Guo, Xinhua Liu, Fanyong Meng, Ji Xu, Wen Lai Huang, Jinghai Li
COMPUTERS & CHEMICAL ENGINEERING
(2019)
Editorial Material
Engineering, Chemical
Wen Lai Huang, Jinghai Li, Xiaosong Chen
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2019)
Editorial Material
Multidisciplinary Sciences
Jinghai Li, Wenlai Huang
NATIONAL SCIENCE REVIEW
(2019)
Article
Engineering, Chemical
Jinghai Li, Wen Lai Huang, Jianhua Chen
Summary: This perspective introduces a roadmap to address various complexities by filling in missing mesoscale links in the knowledge system. Through case studies on individual complex systems, general principles for mesoscale modeling are revealed, with the hope of helping tackle challenges in various fields.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Engineering, Chemical
Mingcan Zhao, Wen Lai Huang, Wei Ge
Summary: This study used molecular dynamics simulations to investigate the process of methane and p-xylene molecules entering zeolite, revealing that the entering probabilities of the two species approach the results of hard sphere simulations at high temperatures. However, at low temperatures, the entering probability of p-xylene molecules may be higher than that of methane molecules, but the entering rate of p-xylene molecules is consistently lower due to its longer residence time. These phenomena were explained based on entropic and energetic effects.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Wen Lai Huang, Lin Zhang, Kaiguo Chen, Guo Lu
Summary: This study employs a newly-proposed methodology of mesoscience to identify mechanisms governing the mesoscale complexity of collective dislocations, and then applies them to improve constitutive models. The research identifies two competing mechanisms governing the mesoscale complex behavior of dislocations, i.e., maximization of the rate of plastic work, and minimization of the elastic energy.
Article
Engineering, Chemical
Lin Zhang, Wen Lai Huang, Jianhua Chen
Summary: This study proposes an improved model for turbulent flow in pipes based on the existing energy-minimization multi-scale (EMMS) model. By introducing a new radial velocity distribution and improving the quantification of total dissipation, dynamic equality constraints are constructed and the model is closed through compromise between dominant mechanisms. The numerical results demonstrate that the improved model produces reasonable results that agree well with experimental data, highlighting the universal governing principle of compromise between dominant mechanisms in complex systems.
