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Visualized Reaction Tracking and Physical Property Analysis for a Picked 3D Area in a Reactive Molecular Dynamics Simulation System 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 11
Authors:  Tang, Yujie;  Zheng, Mo;  Ren, Chunxing;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:11/0  |  Submit date:2021/08/31
ReaxFF MD  Regional reaction tracking  Physical property  Visualization  
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion 期刊论文
ENERGY & FUELS, 2021, 卷号: 35, 期号: 15, 页码: 11707-11739
Authors:  Li, Xiaoxia;  Zheng, Mo;  Ren, Chunxing;  Guo, Li
Favorite  |  View/Download:2/0  |  Submit date:2021/10/15
Thermal properties and product distribution from pyrolysis at high heating rate of Naomaohu coal 期刊论文
FUEL, 2021, 卷号: 292, 页码: 8
Authors:  Chen, Tianju;  Zhang, Ke;  Zheng, Mo;  Yang, Shuangxia;  Yellezuome, Dominic;  Zhao, Ruidong;  Liu, Guangrui;  Wu, Jinhu
Favorite  |  View/Download:7/0  |  Submit date:2021/08/31
TG-FTIR  Fixed-bed  Pyrolysis  Naomaohu (NMH) coal  Coal tar  Product distribution  
Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics 期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 155, 页码: 11
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:4/0  |  Submit date:2021/08/31
Char  soot precursors  Secondary reactions  Large-scale ReaxFF MD simulation  Tar radicals  Competitive reactions  
Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics 期刊论文
ENERGY & FUELS, 2021, 卷号: 35, 期号: 2, 页码: 1677-1690
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li;  Ge, Wei
Favorite  |  View/Download:12/0  |  Submit date:2021/03/29
Refining Fuel Composition of RP-3 Chemical Surrogate Models by Reactive Molecular Dynamics and Machine Learning 期刊论文
ENERGY & FUELS, 2020, 卷号: 34, 期号: 9, 页码: 11381-11394
Authors:  Han, Song;  Li, Xiaoxia;  Guo, Li;  Sun, Haiyun;  Zheng, Mo;  Ge, Wei
Favorite  |  View/Download:16/0  |  Submit date:2021/03/29
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:54/0  |  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
Favorite  |  View/Download:79/0  |  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:139/0  |  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:145/0  |  Submit date:2018/06/11
Reaxff Md  Rp-1 Surrogate  Multi-component Model  Pyrolysis Reaction Pathways  Reactivity Evaluation