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Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation 期刊论文
SEPARATION AND PURIFICATION TECHNOLOGY, 2022, 卷号: 289, 页码: 11
Authors:  Yan, Fang;  Guo, Yandong;  Wang, Zhenlei;  Zhao, Linlin;  Zhang, Xiaochun
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Ionic liquids  Graphene oxide  

CO2/CH4 separation

  Molecular dynamics simulation  
Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume 期刊论文
MOLECULAR SIMULATION, 2021, 页码: 11
Authors:  Huo, Feng;  Ding, Jian;  Tong, Jiahuan;  He, Hongyan
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Ionic liquids  interface  sum-frequency generation vibrational spectroscopy  molecular dynamics simulation  
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
Favorite  |  View/Download:50/0  |  Submit date:2021/08/31
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  
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  
Molecular dynamics simulation study of the solid polymer electrolyte that PEO grafted POSS 期刊论文
CHEMICAL PHYSICS LETTERS, 2020, 卷号: 756, 页码: 5
Authors:  Zhu, Yongxia;  Cao, Shaokui;  Huo, Feng
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Molecular dynamics simulation  Solid polymer electrolyte  Glass transition temperature  Di ffusion properties  Conductivity  
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  
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  
Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 8
Authors:  Hou, Chaofeng;  Zhang, Chenglong;  Ge, Wei;  Wang, Lei;  Han, Lin;  Pang, Jianmin
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petascale  molecular dynamics  crystalline silicon  fastest simulation  high performance  SW26010  
Concentration fluctuation due to reaction-diffusion coupling near an isolated active site on catalyst surfaces 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2019, 卷号: 373, 页码: 744-754
Authors:  Li, Yanping;  Zhao, Mingcan;  Li, Chengxiang;  Ge, Wei
Favorite  |  View/Download:38/0  |  Submit date:2019/09/03
Molecular dynamics simulation  Reaction-diffusion coupling  Isolated active sites  Concentration fluctuation  Hard sphere model