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Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential 期刊论文
MOLECULAR SIMULATION, 2020, 卷号: 46, 期号: 11, 页码: 823-828
Authors:  Chen, Wei;  Ren, Ying
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Molecular dynamics simulation  Grand-Canonical ensemble  polymerisation  crystallisation  
Thermostat effect on water transport dynamics across CNT membranes 期刊论文
MOLECULAR SIMULATION, 2020, 卷号: 46, 期号: 9, 页码: 699-705
Authors:  Tao, Jiabo;  Song, Xianyu;  Chen, Wei;  Zhao, Shuangliang;  Liu, Honglai
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Water transport  CNT membrane  surface wettability  pore size distribution  nonequilibrium simulation  
Compromise in competition between free energy and binding effect of intrinsically disordered protein p53 C-terminal domain 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 2, 页码: 110-120
Authors:  Han, Mengzhi;  Xu, Ji;  Ren, Ying
Adobe PDF(7249Kb)  |  Favorite  |  View/Download:111/0  |  Submit date:2017/03/24
Tumour Suppressor P53  Multiple Mechanisms  Dynamic Structures  Compromise In Competition  Free Energy Landscape  Molecular Dynamics  
Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 12, 页码: 926-934
Authors:  Hou, Xin-Juan;  Li, Huiquan;  He, Peng;  Li, Shaopeng
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Sodalites  Alkali And Alkali-earth Metal Ions  Electronic Structures  Novalent Interaction Analysis  Density Functional Theory  
Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 13-16, 页码: 1081-1088
Authors:  Zheng, Mo;  Li, Xiaoxia;  Nie, Fengguang;  Guo, Li
Adobe PDF(4477Kb)  |  Favorite  |  View/Download:128/0  |  Submit date:2018/01/15
Reaxff Md  Model Scale Effect  Coal Pyrolysis  Large-scale Coal Model  Reaction Mechanism  
Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport 期刊论文
MOLECULAR SIMULATION, 2016, 卷号: 42, 期号: 14, 页码: 1171-1182
Authors:  Zhang, Chenglong;  Shen, Guofei;  Li, Chengxiang;  Ge, Wei;  Li, Jinghai
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Dilute Gas  Hard-sphere  High Knudsen Number  Micro Chemical Engineering  Micro-flow  Molecular Dynamics Simulation  Pseudo-particle Modelling  
Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis 期刊论文
MOLECULAR SIMULATION, 2015, 卷号: 41, 期号: 1-3, 页码: 13-27
Authors:  Li, Xiaoxia;  Mo, Zheng;  Liu, Jian;  Guo, Li
Adobe PDF(1141Kb)  |  Favorite  |  View/Download:124/0  |  Submit date:2015/04/01
Reaction Mechanism  Reaxff Molecular Dynamics  Gmd-reax  Coal Pyrolysis Simulation  Varmd  
Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol 期刊论文
MOLECULAR SIMULATION, 2013, 卷号: 39, 期号: 10, 页码: 822-827
Authors:  Wang, Yiqiu;  Han, Qingzhen;  Wen, Hao
Adobe PDF(217Kb)  |  Favorite  |  View/Download:50/0  |  Submit date:2015/05/05
Co2 Absorption  Quantum Chemistry  Reaction Mechanism  Trimolecular Reaction  
GPU-accelerated molecular dynamics simulation of solid covalent crystals 期刊论文
MOLECULAR SIMULATION, 2012, 卷号: 38, 期号: 1, 页码: 8-15
Authors:  Hou, Chaofeng;  Ge, Wei;  Hou, CF
Adobe PDF(290Kb)  |  Favorite  |  View/Download:118/1  |  Submit date:2013/10/28
Graphics Processing Unit  Molecular Dynamics Simulation  Bond Order Potentials  Many-body  Covalent Crystal  
Structure of ionic liquids under external electric field: a molecular dynamics simulation 期刊论文
MOLECULAR SIMULATION, 2012, 卷号: 38, 期号: 3, 页码: 172-178
Authors:  Zhao, Yuling;  Dong, Kun;  Liu, Xiaomin;  Zhang, Suojiang;  Zhu, Jianjun;  Wang, Jianji;  Zhang, SJ
Adobe PDF(262Kb)  |  Favorite  |  View/Download:138/1  |  Submit date:2013/10/28
Ionic Liquids  Molecular Dynamics Simulation  External Electric Field