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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:5/0  |  Submit date:2020/05/21
Coal pyrolysis  SVUV-PIMS  ReaxFF MD simulation  Py-GC/MS  Reaction pathways  
The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 7, 页码: 10
Authors:  Tong, Jiahuan;  Wu, Shengli;  von Solms, Nicolas;  Liang, Xiaodong;  Huo, Feng;  Zhou, Qing;  He, Hongyan;  Zhang, Suojiang
Favorite  |  View/Download:11/0  |  Submit date:2020/05/06
ionic liquids  electrolytes  battery  structure and property  MD simulations  
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:29/0  |  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:17/0  |  Submit date:2019/10/18
纳米受限流体的非均匀结构及流动特性的数值模拟研究 学位论文
: 中国科学院大学, 2019
Authors:  汪宇莹
Adobe PDF(6964Kb)  |  Favorite  |  View/Download:3/0  |  Submit date:2020/06/17
纳米流体学,限域传质,毛细现象,分子模拟,多尺度耦合模拟  
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:33/0  |  Submit date:2019/09/03
Oil shale  kerogen  molecular dynamics simulation  ReaxFF  steam pyrolysis  
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:57/0  |  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
Adobe PDF(2529Kb)  |  Favorite  |  View/Download:91/0  |  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:104/0  |  Submit date:2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Fugu Coal  Reaction Mechanism  Pyrolyzate Yield Prediction  Elevated Temperature Effect  
外热式内构件固定床/移动床煤热解反应器的数值模拟 学位论文
博士: 中国科学院研究生院, 2018
Authors:  钱亚男
Adobe PDF(9861Kb)  |  Favorite  |  View/Download:55/1  |  Submit date:2019/03/29
煤热解,反应分子动力学(reaxff Md),Cfd模拟,内构件,固定床/移动床