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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:14/0  |  Submit date:2019/09/03
Molecular dynamics simulation  Reaction-diffusion coupling  Isolated active sites  Concentration fluctuation  Hard sphere model  
Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation 期刊论文
ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS, 2019, 页码: 14
Authors:  Zhang, Zhijun;  Chai, Jun;  Zhang, Hanyu;  Guo, Liting;  Zhan, Jin-Hui
Favorite  |  View/Download:13/0  |  Submit date:2019/09/03
Oil shale  kerogen  molecular dynamics simulation  ReaxFF  steam pyrolysis  
Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow 会议论文
PARTICUOLOGY, Beijing, PEOPLES R CHINA, OCT 15-18, 2017
Authors:  Ren, Ying;  Zhang, Qiang;  Yang, Ning;  Xu, Ji;  Liu, Jialin;  Yang, Ruixin;  Kunkelmann, Christian;  Schreiner, Eduard;  Holtze, Christian;  Muelheims, Kerstin;  Sachweh, Bernd
Favorite  |  View/Download:52/0  |  Submit date:2019/06/21
Surfactant adsorption  Molecular dynamics simulation  Mesoscale modeling  Shear flow  
Understanding the Antifouling Mechanism of Zwitterionic Monomer-Grafted Polyvinylidene Difluoride Membranes: A Comparative Experimental and Molecular Dynamics Simulation Study 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2019, 卷号: 11, 期号: 15, 页码: 14408-14417
Authors:  Liu, Zi-Yu;  Jiang, Qin;  Jin, Zhiqiang;  Sun, Zhenyu;  Ma, Wangjing;  Wang, Yanlei
Favorite  |  View/Download:48/0  |  Submit date:2019/06/14
zwitterionic membrane  antifouling mechanism  alginates  molecular dynamics simulation  electrolyte  electrostatic repulsion  
Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow 期刊论文
PARTICUOLOGY, 2019, 卷号: 44, 页码: 36, 43
Authors:  Ren, Y;  Zhang, Q;  Yang, N;  Xu, J;  Liu, JL;  Yang, RX;  Kunkelmann, C;  Schreiner, E;  Holtze, C;  Mulheims, K;  Sachweh, B;  Ren, Ying;  Zhang, Qiang;  Yang, Ning;  Xu, Ji;  Liu, Jialin;  Yang, Ruixin;  Kunkelmann, Christian;  Schreiner, Eduard;  Holtze, Christian;  Muelheims, Kerstin;  Sachweh, Bernd
Favorite  |  View/Download:39/0  |  Submit date:2019/06/14
Surfactant adsorption  MODEL  Molecular dynamics simulation  EMULSIFICATION  Mesoscale modeling  SUSPENSIONS  Shear flow  ALIGNMENT  KINETICS  
A multilevel-skin neighbor list algorithm for molecular dynamics simulation 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2018, 卷号: 222, 期号: 00, 页码: 59
Authors:  Zhang, Chenglong;  Zhao, Mingcan;  Hou, Chaofeng;  Ge, Wei
Adobe PDF(1986Kb)  |  Favorite  |  View/Download:93/0  |  Submit date:2018/01/19
High Performance Computing  Molecular Dynamics Simulation  Neighbor-list-based Algorithm  Searching Efficiency  
Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires 期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2016, 卷号: 24, 期号: 4, 页码: 45005
Authors:  Hou, Chaofeng;  Xu, Ji;  Ge, Wei;  Li, Jinghai
Adobe PDF(683Kb)  |  Favorite  |  View/Download:85/0  |  Submit date:2016/07/15
Molecular Dynamics Simulation  Size Effect  Thermal Conductivity  Silicon Nanowires  Bulk Silicon  
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
Adobe PDF(3990Kb)  |  Favorite  |  View/Download:92/0  |  Submit date:2016/09/05
Dilute Gas  Hard-sphere  High Knudsen Number  Micro Chemical Engineering  Micro-flow  Molecular Dynamics Simulation  Pseudo-particle Modelling  
Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 6, 页码: 1045-1053
Authors:  Lu Ye-Qing;  Zheng Shi-Li;  Wang Shao-Na;  Du Hao;  Zhang Yi
Adobe PDF(625Kb)  |  Favorite  |  View/Download:51/0  |  Submit date:2015/08/18
Molecular Dynamics Simulation  Oxygen  Naoh  Koh  Diffusion Coefficient  
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:107/0  |  Submit date:2015/04/01
Reaction Mechanism  Reaxff Molecular Dynamics  Gmd-reax  Coal Pyrolysis Simulation  Varmd