CAS OpenIR

Browse/Search Results:  1-10 of 92 Help

Selected(0)Clear Items/Page:    Sort:
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
Favorite  |  View/Download:1/0  |  Submit date:2020/03/24
petascale  molecular dynamics  crystalline silicon  fastest simulation  high performance  SW26010  
Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 卷号: 44, 期号: 47, 页码: 25335-25346
Authors:  Zhang, Zhijun;  Guo, Liting;  Zhang, Hanyu;  Zhan, Jin-Hui
Favorite  |  View/Download:13/0  |  Submit date:2019/12/02
Oil shale kerogen  Hydropyrolysis  Desulfurization  ReaxFF molecular dynamics  
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:16/0  |  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:17/0  |  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:57/0  |  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:51/0  |  Submit date:2019/06/14
zwitterionic membrane  antifouling mechanism  alginates  molecular dynamics simulation  electrolyte  electrostatic repulsion  
Theoretical Elucidation of beta-O-4 Bond Cleavage of Lignin Model Compound Promoted by Sulfonic Acid-Functionalized Ionic Liquid 期刊论文
FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 11
Authors:  Zhang, Yaqin;  Huo, Feng;  Wang, Yanlei;  Xia, Yu;  Tan, Xin;  Zhang, Suojiang;  He, Hongyan
Favorite  |  View/Download:54/0  |  Submit date:2019/04/03
lignin  ionic liquid  DFT  molecular dynamics  beta-O-4 bond  reaction mechanism  
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:43/0  |  Submit date:2019/06/14
Surfactant adsorption  MODEL  Molecular dynamics simulation  EMULSIFICATION  Mesoscale modeling  SUSPENSIONS  Shear flow  ALIGNMENT  KINETICS  
Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics 期刊论文
FUEL, 2018, 卷号: 233, 页码: 867-876
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li
Adobe PDF(2529Kb)  |  Favorite  |  View/Download:83/0  |  Submit date:2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Coal Oxidation  Nox Emission  Nitrogen Transformation  Reaction Mechanisms  
Oriented aggregation of silver particles in gel solutions 期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2018, 卷号: 555, 页码: 161-169
Authors:  Lin, Qiang;  Wang, Xue;  Li, Jinbing;  Han, Yongsheng
Adobe PDF(3638Kb)  |  Favorite  |  View/Download:59/0  |  Submit date:2018/10/11
Silver  Crystallization  Diffusion  Aggregation  Molecular Dynamics