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Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments 期刊论文
FUEL, 2020, 卷号: 268, 页码: 12
Authors:  Zheng, Mo;  Pan, Yang;  Wang, Ze;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:16/0  |  Submit date:2020/05/21
Coal pyrolysis  SVUV-PIMS  ReaxFF MD simulation  Py-GC/MS  Reaction pathways  
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:39/0  |  Submit date:2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
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:124/0  |  Submit date:2015/04/01
Reaction Mechanism  Reaxff Molecular Dynamics  Gmd-reax  Coal Pyrolysis Simulation  Varmd  
Engineering molecular dynamics simulation in chemical engineering 期刊论文
Chemical Engineering Science, 2015, 页码: 200-216
Authors:  Xu, J.;  Li, X. X.;  Hou, C. F.;  Wang, L. M.;  Zhou, G. Z.;  Ge, W.;  Li, J. H.
Adobe PDF(12977Kb)  |  Favorite  |  View/Download:116/0  |  Submit date:2015/04/01
Engineering Md Simulation  Chemical Processes  Meso-scale  Multiscale  Emms Paradigm  Particle Methods  Smoothed Particle Hydrodynamics  Force-displacement Model  Finite/discrete Element Simulation  Linear Constraint Solver  Shot  Peening Processes  Coal Pyrolysis  Stability Condition  Multiscale  Method  Interaction Laws  Fluidized-beds