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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
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Submit date:2020/05/21
Coal pyrolysis
SVUV-PIMS
ReaxFF MD simulation
Py-GC/MS
Reaction pathways
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
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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)
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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)
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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)
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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)
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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)
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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)
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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
Adobe PDF(974Kb)
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Submit date:2017/09/06
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)
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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