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Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char 期刊论文
FUEL PROCESSING TECHNOLOGY, 2020, 卷号: 199, 页码: 10
Authors:  Hong, Dikun;  Si, Ting;  Li, Xiaoxia;  Guo, Xin
Favorite  |  View/Download：1/0  |  Submit date：2020/03/24
Oxy-fuel combustion  Zhundong coal char  CO2 gasification  Reactive force field  
Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations 期刊论文
ENERGY & FUELS, 2019, 卷号: 33, 期号: 11, 页码: 11210-11225
Authors:  Zhang, Tingting;  Li, Xiaoxia;  Gao, Li;  Guo, Xin
Favorite  |  View/Download：1/0  |  Submit date：2020/03/24
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  
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：20/0  |  Submit date：2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
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：7/0  |  Submit date：2019/10/18
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  
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 5, 页码: 2079-2092
Authors:  Ren, Chunxing;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download：15/0  |  Submit date：2019/09/03
Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation 期刊论文
ENERGY & FUELS, 2019, 卷号: 33, 期号: 4, 页码: 2848-2858
Authors:  Gao, Mingjie;  Li, Xiaoxia;  Ren, Chunxing;  Wang, Ze;  Pan, Yang;  Guo, Li
Favorite  |  View/Download：48/0  |  Submit date：2019/06/14
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
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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：95/0  |  Submit date：2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Fugu Coal  Reaction Mechanism  Pyrolyzate Yield Prediction  Elevated Temperature Effect