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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:9/0  |  Submit date:2020/05/21
Coal pyrolysis  SVUV-PIMS  ReaxFF MD simulation  Py-GC/MS  Reaction pathways  
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:17/0  |  Submit date:2020/03/24
Oxy-fuel combustion  Zhundong coal char  CO2 gasification  Reactive force field  
Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 5, 页码: 2827-2840
Authors:  Ren, Chunxing;  Liu, Han;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:5/0  |  Submit date:2020/05/06
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:11/0  |  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:27/0  |  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:32/0  |  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:19/0  |  Submit date:2019/10/18
ReaxFF MD模拟结果的化学反应网络自动构建及可视化 学位论文
: 中国科学院大学, 2019
Authors:  贺巧鑫
Adobe PDF(4867Kb)  |  Favorite  |  View/Download:4/0  |  Submit date:2020/06/17
反应分子动力学,Varxmd,化学反应机理,反应路径,化学反应网络  
府谷次烟煤热解的反应分子动力学模拟 学位论文
: 中国科学院大学, 2019
Authors:  高明杰
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反应分子动力学模拟,次烟煤热解,反应机理,煤模型构建方法,固体热解-同步辐射真空紫外光电离飞行时间质谱  
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:36/0  |  Submit date:2019/09/03
Oil shale  kerogen  molecular dynamics simulation  ReaxFF  steam pyrolysis