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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:35/0  |  Submit date:2019/12/02
Oil shale kerogen  Hydropyrolysis  Desulfurization  ReaxFF molecular dynamics  
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:42/0  |  Submit date:2019/09/03
Oil shale  kerogen  molecular dynamics simulation  ReaxFF  steam pyrolysis  
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:99/0  |  Submit date:2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Coal Oxidation  Nox Emission  Nitrogen Transformation  Reaction Mechanisms  
Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics 期刊论文
FUEL PROCESSING TECHNOLOGY, 2018, 卷号: 178, 页码: 197-205
Authors:  Gao, Mingjie;  Li, Xiaoxia;  Guo, Li
Adobe PDF(3167Kb)  |  Favorite  |  View/Download:112/0  |  Submit date:2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Fugu Coal  Reaction Mechanism  Pyrolyzate Yield Prediction  Elevated Temperature Effect  
Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 卷号: 41, 期号: 28, 页码: 12093-12100
Authors:  Qian, Yanan;  Zhan, Jin-Hui;  Lai, Dengguo;  Li, Mengya;  Liu, Xiaoxing;  Xu, Guangwen
Adobe PDF(1942Kb)  |  Favorite  |  View/Download:100/0  |  Submit date:2016/11/21
Oil Shale Kerogen  Pyrolysis  Reaxff Molecular Dynamics  Hydrocarbons  
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  
Reaction analysis and visualization of ReaxFF molecular dynamics simulations 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2014, 卷号: 53, 期号: sep, 页码: 13-22
Authors:  Liu, Jian;  Li, Xiaoxia;  Guo, Li;  Zheng, Mo;  Han, Junyi;  Yuan, Xiaolong;  Nie, Fengguang;  Liu, Xiaolong
Adobe PDF(3523Kb)  |  Favorite  |  View/Download:129/0  |  Submit date:2014/12/01
Reaxff Molecular Dynamics  Large Scale Simulation  Varxmd  Chemical Reaction Analysis And Visualization  Chemical Reaction Mechanisms  Cheminformatics  Chemical Reaction Parsing  Reaction Pathway Analysis  Chemical Structure Processing  
Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics 期刊论文
POLYMER DEGRADATION AND STABILITY, 2014, 卷号: 104, 期号: 1, 页码: 62-70
Authors:  Liu, Xiaolong;  Li, Xiaoxia;  Liu, Jian;  Wang, Ze;  Kong, Bin;  Gong, Xiaomin;  Yang, Xiaozhen;  Lin, Weigang;  Guo, Li
Adobe PDF(2022Kb)  |  Favorite  |  View/Download:155/0  |  Submit date:2014/08/28
Reaxff Md  Hdpe Pyrolysis  Chemical Reaction Mechanism  Reactive Molecular Dynamics  Varmd  
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 卷号: 41, 期号: 0, 页码: 1-11
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li
Adobe PDF(1290Kb)  |  Favorite  |  View/Download:55/0  |  Submit date:2015/05/05
Reaxff  Gpu Computing  Gmd-reax  Reactive Molecular Dynamics  Lammps