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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：5/0  |  Submit date：2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
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：71/0  |  Submit date：2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Coal Oxidation  Nox Emission  Nitrogen Transformation  Reaction Mechanisms  
Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD 期刊论文
FUEL, 2018, 卷号: 222, 页码: 753-765
Authors:  Han, Song;  Li, Xiaoxia;  Zheng, Mo;  Guo, Li
Adobe PDF(2029Kb)  |  Favorite  |  View/Download：82/0  |  Submit date：2018/06/11
Reaxff Md  Rp-1 Surrogate  Multi-component Model  Pyrolysis Reaction Pathways  Reactivity Evaluation  
大规模反应分子动力学模拟新进展 会议论文
中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛会议手册, 中国江苏南京, 2017-11-17
Authors:  李晓霞;  郑默;  张婷婷;  韩嵩;  高明杰;  任春醒;  郭力
Adobe PDF(673Kb)  |  Favorite  |  View/Download：24/0  |  Submit date：2019/06/17
Reaxff Md  热解与氧化  反应机理  大规模分子模拟  
利用大规模ReaxFF MD初步探索孔道对煤热解过程的影响 会议论文
中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛会议手册, 中国江苏南京, 2017-11-17
Authors:  郑默;  李晓霞;  郭力
Adobe PDF(831Kb)  |  Favorite  |  View/Download：23/0  |  Submit date：2019/06/17
Reaxff Md  大规模模拟  煤热解  孔道的影响  
Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations 期刊论文
ENERGY & FUELS, 2017, 卷号: 31, 期号: 8, 页码: 8434-8444
Authors:  Han, Song;  Li, Xiaoxia;  Nie, Fengguang;  Zheng, Mo;  Liu, Xiaolong;  Guo, Li
Adobe PDF(5240Kb)  |  Favorite  |  View/Download：69/0  |  Submit date：2017/11/27
Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2017, 卷号: 33, 期号: 7, 页码: 1399-1410
Authors:  Wang Zi-Min;  Zheng Mo;  Xie Yong-Bing;  Li Xiao-Xia;  Zeng Ming;  Cao Hong-Bin;  Guo Li
Adobe PDF(758Kb)  |  Favorite  |  View/Download：86/0  |  Submit date：2017/08/14
P-nitrophenol  Ozonation  Reaxff Md  Radical Behavior  Reaction Mechanism  
Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics 期刊论文
ENERGY & FUELS, 2017, 卷号: 31, 期号: 4, 页码: 3675-3683
Authors:  Zheng, Mo;  Li, Xiaoxia;  Nie, Fengguang;  Guo, Li
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Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 13-16, 页码: 1081-1088
Authors:  Zheng, Mo;  Li, Xiaoxia;  Nie, Fengguang;  Guo, Li
Adobe PDF(4477Kb)  |  Favorite  |  View/Download：81/0  |  Submit date：2018/01/15
Reaxff Md  Model Scale Effect  Coal Pyrolysis  Large-scale Coal Model  Reaction Mechanism  
基于ReaxFF力场的对硝基苯酚臭氧氧化分子动力学模拟 期刊论文
物理化学学报, 2017, 卷号: 33, 期号: 07, 页码: 1399-1410
Authors:  王子民;  郑默;  谢勇冰;  李晓霞;  曾鸣;  曹宏斌;  郭力
Adobe PDF(1235Kb)  |  Favorite  |  View/Download：30/0  |  Submit date：2018/09/05
对硝基苯酚  臭氧  反应分子动力学模拟  自由基行为  反应机理