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Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution 期刊论文
MOLECULAR SIMULATION, 2021, 页码: 8
Authors:  Li, Chen;  Chen, Wei;  Lin, Xuan;  Zhang, Songping;  Wang, Yufei;  He, Xianfeng;  Ren, Ying
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Foot-and-mouth disease virus  saline solution  stability  molecular dynamics simulation  free energy calculation  
Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics 期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 156, 页码: 9
Authors:  Gao, Mingjie;  Li, Xiaoxia;  Guo, Xin;  Chen, Lei;  Sun, Laizhi;  Yang, Shuangxia;  Xie, Xinping;  Hua, Dongliang
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ReaxFF molecular dynamics simulation  Coal pyrolysis  Organic oxygen  Evolution trend  Migration mechanism  
High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study 期刊论文
GREEN ENERGY & ENVIRONMENT, 2021, 卷号: 6, 期号: 2, 页码: 253-260
Authors:  Li, Biwen;  Wang, Chenlu;  Zhang, Yaqin;  Wang, Yanlei
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Ionic liquids  CO2 capture  Molecular dynamics simulations  First principle calculation  
A High-Resolution Ternary Model Demonstrates How PEGylated 2D Nanomaterial Stimulates Integrin alpha(v)beta(8) on Cell Membrane 期刊论文
ADVANCED SCIENCE, 2021, 页码: 12
Authors:  Zhang, Xiao;  Ding, Zhaowen;  Ma, Guanghui;  Wei, Wei
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Conformational Changes  Integrin Activation  Molecular Dynamics Simulations  Passivated 2d Nanomaterials  Ternary Model  
Understanding Electric Field-Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface 期刊论文
CHEMELECTROCHEM, 2021, 页码: 9
Authors:  Qin, Jingyu;  Wang, Mi;  Wang, Yanlei;  Wang, Chenlu;  Lu, Yumiao;  Huo, Feng;  He, Hongyan
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ionic liquids  molecular dynamics  electrochemistry  nanostructure  electrode-liquid interface  
Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 2, 页码: 1994-2001
Authors:  Xu, Yinxiang;  Hu, Zhufeng;  Liu, Zhongbin;  Zhu, Huajian;  Yan, Yishu;  Xu, Junbo;  Yang, Chao
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C4H6/C4H10 separation  interlayer spacing  graphene slit  adsorption  diffusion  molecular dynamics simulations  
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics 期刊论文
MOLECULAR SIMULATION, 2021, 页码: 10
Authors:  Yang, Xue-Dan;  Chen, Wei;  Ren, Ying;  Chu, Liang-Yin
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Poly(N-isopropylacrylamide)  Coarse-grained molecular dynamics  free energy  metadynamics  
Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations 期刊论文
CHEMPHYSCHEM, 2021, 页码: 12
Authors:  Hu, Tianyuan;  Wang, Yanlei;  Huo, Feng;  He, Hongyan;  Zhang, Suojiang
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lithium polysulfides  ionic liquids  lithium-sulfur batteries  molecular dynamics  transport behaviors  
Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane 期刊论文
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING, 2021, 页码: 11
Authors:  You, Linlin;  Guo, Yandong;  He, Yanjing;  Huo, Feng;  Zeng, Shaojuan;  Li, Chunshan;  Zhang, Xiangping;  Zhang, Xiaochun
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carbon dioxide  ionic liquid  6FDA-TeMPD  composite membrane  molecular dynamics simulation  
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing 期刊论文
JOURNAL OF MOLECULAR MODELING, 2021, 卷号: 27, 期号: 2, 页码: 10
Authors:  Wang, Meichen;  Wang, Yanlei;  Li, Minjie;  Wang, Sufan;  He, Hongyan
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Ionic Liquids  Molecular Dynamics Simulations  Electrode-liquid Interfaces  Supercapacitor