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Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics 期刊论文
LANGMUIR, 2017, 卷号: 33, 期号: 42, 页码: 11646-11657
Authors:  Zhang, Tingting;  Li, Xiaoxia;  Guo, Li
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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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Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics 期刊论文
FUEL, 2016, 卷号: 177, 期号: AUG, 页码: 130-141
Authors:  Zheng, Mo;  Wang, Ze;  Li, Xiaoxia;  Qiao, Xianjie;  Song, Wenli;  Guo, Li
Adobe PDF(2854Kb)  |  Favorite  |  View/Download:122/0  |  Submit date:2016/07/15
Reaxff Md  Cellulose Pyrolysis  Reaction Generation  Product Distribution  Reaction Pathway  
基于ReaxFF MD的木质素热解反应机理研究 学位论文
, 北京: 中国科学院研究生院, 2016
Authors:  张婷婷
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木质素热解  Reaxff Md  反应机理  Gmd-reax  Varxmd  
Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations 期刊论文
ENERGY & FUELS, 2016, 卷号: 30, 期号: 4, 页码: 3140-3150
Authors:  Zhang, Tingting;  Li, Xiaoxia;  Qiao, Xianjie;  Zheng, Mo;  Guo, Li;  Song, Wenli;  Lin, Weigang
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Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation 期刊论文
ENERGY & FUELS, 2015, 卷号: 29, 期号: 5, 页码: 2987-2997
Authors:  Liu, Xiaoping;  Zhan, Jin-Hui;  Lai, Dengguo;  Liu, Xiaoxing;  Zhang, Zhanjun;  Xu, Guangwen
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基于GPU的煤热解化学反应分子动力学(ReaxFF MD)模拟 学位论文
: 中国科学院研究生院, 2015
Authors:  郑默
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反应分子动力学reaxff Md  煤热解  Gpu  纤维素热解  化学反应机理分析  
ReaxFF MD模拟结果的自动分类与可视化研究 学位论文
: 中国科学院研究生院, 2015
Authors:  韩君易
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反应分子动力学  Varxmd  反应分类  物种分类  化学反应机理  煤热解  
基于ChDR本体的化学数据资源集成的研究 学位论文
: 中国科学院研究生院, 2015
Authors:  姜璐璐
Adobe PDF(3156Kb)  |  Favorite  |  View/Download:63/1  |  Submit date:2016/03/24
化学数据资源集成  化学数据应用集成  本体  系统架构  化学主题数据库  
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:118/0  |  Submit date:2015/04/01
Reaction Mechanism  Reaxff Molecular Dynamics  Gmd-reax  Coal Pyrolysis Simulation  Varmd