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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, MJ;  Li, XX;  Ren, CX;  Wang, Z;  Pan, Y;  Guo, L;  Gao, Mingjie;  Li, Xiaoxia;  Ren, Chunxing;  Wang, Ze;  Pan, Yang;  Guo, Li
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REACTIVE FORCE-FIELD  BITUMINOUS COAL  EVOLUTION  DYNAMICS  BIOMASS  IMPACT  C-13  
Graphene-induced hierarchical mesoporous MgO for the Claisen-Schmidt condensation reaction 期刊论文
NEW JOURNAL OF CHEMISTRY, 2019, 卷号: 43, 期号: 12, 页码: 4698, 4705
Authors:  Qi, XX;  Yan, XR;  Peng, WC;  Zhang, JS;  Tong, YB;  Li, J;  Sun, DK;  Hui, G;  Zhang, JL;  Qi, Xiaoxia;  Yan, Xirui;  Peng, Wencai;  Zhang, Jianshu;  Tong, Yanbin;  Li, Jun;  Sun, Dekui;  Hui, Ge;  Zhang, Jinli
Favorite  |  View/Download:4/0  |  Submit date:2019/06/14
CATALYTIC PERFORMANCE  CHALCONES  REDUCTION  OXIDE  ANALOGS  NO  
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
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ReaxFF molecular dynamics  Coal pyrolysis  Fugu coal  Reaction mechanism  Pyrolyzate yield prediction  Elevated temperature effect  
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
Favorite  |  View/Download:53/0  |  Submit date:2018/06/11
Reaxff Md  Rp-1 Surrogate  Multi-component Model  Pyrolysis Reaction Pathways  Reactivity Evaluation  
Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 10, 页码: 1151-1162
Authors:  Ren Chunxing;  Li Xiaoxia;  Guo Li
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Cl-20  Thermal Decomposition  Reaction Mechanism  Reaxff Md  Evolution Of Ring Structure  
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
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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
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Reaxff Md  大规模模拟  煤热解  孔道的影响  
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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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
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