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Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation 期刊论文
COMBUSTION AND FLAME, 2022, 卷号: 237, 页码: 12
Authors:  Liu, Han;  Liang, Jinhu;  He, Ruining;  Li, Xiaoxia;  Zheng, Mo;  Ren, Chunxing;  An, Gaojun;  Xu, Ximeng;  Zheng, Zhe
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JP-10  ReaxFF MD  Shock tube  Pyrolysis mechanism  
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
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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
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Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics 期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 156, 页码: 9
Authors:  Gao, Mingjie;  Li, Xiaoxia;  Guo, Xin;  Chen, Lei;  Sun, Laizhi;  Yang, Shuangxia;  Xie, Xinping;  Hua, Dongliang
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ReaxFF molecular dynamics simulation  Coal pyrolysis  Organic oxygen  Evolution trend  Migration mechanism  
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
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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
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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
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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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Coal pyrolysis  SVUV-PIMS  ReaxFF MD simulation  Py-GC/MS  Reaction pathways  
A novel and efficient ammonia leaching method for recycling waste lithium ion batteries 期刊论文
JOURNAL OF CLEANER PRODUCTION, 2020, 卷号: 251, 页码: 9
Authors:  Qi, Yaping;  Meng, Fansong;  Yi, Xiaoxia;  Shu, Jiancheng;  Chen, Mengjun;  Sun, Zhi;  Sun, Shuhui;  Xiu, Fu-Rong
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Waste Libs  Recovery  Leaching Kinetics  Ammonia Leaching  
Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char 期刊论文
FUEL PROCESSING TECHNOLOGY, 2020, 卷号: 199, 页码: 10
Authors:  Hong, Dikun;  Si, Ting;  Li, Xiaoxia;  Guo, Xin
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Oxy-fuel combustion  Zhundong coal char  CO2 gasification  Reactive force field