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A CFD-PBM-EMMS integrated model applicable for heterogeneous gas-solid flow 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2020, 卷号: 383, 页码: 12
Authors:  Hu, Shanwei;  Liu, Xinhua
Favorite  |  View/Download:2/0  |  Submit date:2020/03/24
Gas-solid flow  Fluidization  Computational fluid dynamics  Population balance model  EMMS  Cluster  
Simulation of mass transfer in downer fluidized beds with a structure-based consideration 期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 210, 页码: 9
Authors:  Yan, Dong;  Li, Hongzhong;  Hu, Chaoquan;  Zhu, Qingshan;  Xie, Zhaohui
Favorite  |  View/Download:3/0  |  Submit date:2020/03/24
Mass transfer  Downer reactor  Heterogeneous structure  Computational fluid dynamics  
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:3/0  |  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:14/0  |  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:18/0  |  Submit date:2019/09/03
Molecular dynamics simulation  Reaction-diffusion coupling  Isolated active sites  Concentration fluctuation  Hard sphere model  
Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior 期刊论文
CHEMPHOTOCHEM, 2019, 卷号: 3, 期号: 9, 页码: 814-824
Authors:  Ding, Wei-Lu;  Peng, Xing-Liang;  Cui, Gang-Long;  Li, Ze-Sheng;  Blancafort, Lluis;  Li, Quan-Song
Favorite  |  View/Download:19/0  |  Submit date:2019/11/12
aggregation-induced emission  conical intersections  density functional calculations  dynamics simulations  photoswitches  
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  
Smart-Sensing Polymer Coatings with Autonomously Reporting Corrosion Dynamics of Self-Healing Systems 期刊论文
ADVANCED MATERIALS INTERFACES, 2019, 卷号: 6, 期号: 10, 页码: 8
Authors:  Wang, Jun-Peng;  Song, Xiaoke;  Wang, Jun-Kuo;  Cui, Xurui;  Zhou, Qiong;  Qi, Tao;  Li, Guo Liang
Favorite  |  View/Download:17/0  |  Submit date:2019/09/03
corrosion dynamics  self-healing  self-reporting  smart-sensing coatings  
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