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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  
Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 309, 页码: 10
Authors:  Zhang, Yaqin;  Zhang, Tian;  Huo, Feng;  Wang, Yanlei;  Li, Xuehui;  He, Hongyan
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Metal-based ionic liquid  Excess infrared  Hydrogen-bonding interaction  DFT  MD  
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  
Molecule design of effective C2H4/C2H6 separation membranes: From 2D nanoporous graphene to 3D AHT zeolite 期刊论文
JOURNAL OF MEMBRANE SCIENCE, 2020, 卷号: 604, 页码: 8
Authors:  Xu, Yinxiang;  Xu, Junbo;  Yang, Chao
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AHT zeolite membrane  C2H4/C2H6 separation  Molecular sieving  Molecular dynamics simulation  
Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study 期刊论文
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2020, 卷号: 59, 期号: 19, 页码: 9215-9222
Authors:  Xu, Yinxiang;  Zhu, Huajian;  Wang, Min;  Xu, Junbo;  Yang, Chao
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Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition 期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2020, 卷号: 592, 页码: 8
Authors:  Dou, Xiangyu;  Chen, Yongxiu;  Han, Yongsheng
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Nucleation  Silver  Simulation  Glycerol  Force field  
Insight into the formation and permeability of ionic liquid unilamellar vesicles by molecular dynamics simulation 期刊论文
SOFT MATTER, 2020, 卷号: 16, 期号: 10, 页码: 2605-2610
Authors:  Jiang, Kun;  Liu, Xiaomin;  He, Hongyan;  Wang, Jianji;  Zhang, Suojiang
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The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 7, 页码: 10
Authors:  Tong, Jiahuan;  Wu, Shengli;  von Solms, Nicolas;  Liang, Xiaodong;  Huo, Feng;  Zhou, Qing;  He, Hongyan;  Zhang, Suojiang
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ionic liquids  electrolytes  battery  structure and property  MD simulations  
Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation 期刊论文
CHEMICAL PHYSICS LETTERS, 2020, 卷号: 739, 页码: 9
Authors:  Guo, Jianwei;  Liu, Shuangyi;  Wang, Zhi;  Cao, Jianwei;  Wang, Dong
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Polymerization  Aluminate  Organic alkali  Initial nucleation stage  ReaxFF simulation  
The molecular mechanism of robust macrophage immune responses induced by PEGylated molybdenum disulfide 期刊论文
NANOSCALE, 2019, 卷号: 11, 期号: 46, 页码: 22293-22304
Authors:  Gu, Zonglin;  Chen, Serena H.;  Ding, Zhaowen;  Song, Wei;  Wei, Wei;  Liu, Shengtang;  Ma, Guanghui;  Zhou, Ruhong
Favorite  |  View/Download:15/0  |  Submit date:2020/03/24