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Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation 期刊论文
FUEL, 2019, 卷号: 253, 页码: 910-920
Authors:  Zheng, Mo;  Li, Xiaoxia;  Wang, Meijun;  Guo, Li
Favorite  |  View/Download:8/0  |  Submit date:2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
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:5/0  |  Submit date:2019/09/03
Molecular dynamics simulation  Reaction-diffusion coupling  Isolated active sites  Concentration fluctuation  Hard sphere model  
Unveiling of the energy storage mechanisms of multi -modified (Nb2O5@C)/rGO nanoarrays as anode for high voltage supercapacitors with formulated ionic liquid electrolytes 期刊论文
ELECTROCHIMICA ACTA, 2019, 卷号: 313, 页码: 532-543
Authors:  Zhang, Jiahe;  Zhang, Haitao;  Zhang, Yaqin;  Zhang, Junwei;  He, Hongyan;  Zhang, Xixiang;  Shim, Jae-Jin;  Zhang, Suojiang
Favorite  |  View/Download:5/0  |  Submit date:2019/09/03
Nanohybrid electrode  Ionic liquid  Asymmetric supercapacitor  Storage mechanism  
Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations 期刊论文
ENERGY & FUELS, 2019, 卷号: 33, 期号: 8, 页码: 7176-7187
Authors:  Zhao, Pei;  Han, Song;  Li, Xiaoxia;  Zhu, Tong;  Tao, Xiaofang;  Guo, Li
Favorite  |  View/Download:1/0  |  Submit date:2019/10/18
Mesoscience-based virtual process engineering 期刊论文
COMPUTERS & CHEMICAL ENGINEERING, 2019, 卷号: 126, 页码: 68-82
Authors:  Ge, Wei;  Guo, Li;  Liu, Xinhua;  Meng, Fanyong;  Xu, Ji;  Huang, Wen Lai;  Li, Jinghai
Favorite  |  View/Download:5/0  |  Submit date:2019/09/03
Coarse-graining  Mesoscale  Mesoscience  Stability condition  Virtual process engineering  Virtual reality  
Insights into Morphological Transition of Pluronic P123 Micelles as a Function of Gallate 期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2019, 卷号: 572, 页码: 221-229
Authors:  Luo, Haiyan;  Jiang, Kun;  Liang, Xiangfeng;  Hua, Chao;  Li, Yingbo;  Liu, Huizhou
Favorite  |  View/Download:50/0  |  Submit date:2019/07/03
Pluronic  Morphological transition  Gallate  Interaction  Molecular simulation  
Solid residence time distribution in a cross-flow dense fluidized bed with baffles 期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 200, 页码: 320-335
Authors:  Hua, Leina;  Zhao, Hu;  Li, Jun;  Zhu, Qingshan;  Wang, Junwu
Favorite  |  View/Download:45/0  |  Submit date:2019/06/14
Cross-flow dense fluidized bed  Baffle  Non-spherical particle  Solid residence time distribution  Solid dispersion coefficient  Eulerian-Eulerian 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:4/0  |  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:45/0  |  Submit date:2019/06/21
Surfactant adsorption  Molecular dynamics simulation  Mesoscale modeling  Shear flow  
Site-specific immobilization of lysozyme upon affinity chromatography resin by forecasting lysine activity and controlling pH and epoxy group density 期刊论文
JOURNAL OF CHROMATOGRAPHY A, 2019, 卷号: 1592, 页码: 192-196
Authors:  Zhang, Yan;  Zhang, Guifeng;  Feng, Jing;  Kong, Yingjun;  Gao, Jianping;  Li, Yang;  Su, Zhiguo
Favorite  |  View/Download:41/0  |  Submit date:2019/06/14
Affinity chromatography resin  Lysozyme  Immobilization site  HPLC-MS  Molecular simulation