CAS OpenIR

Browse/Search Results:  1-10 of 127 Help

Selected(0)Clear Items/Page:    Sort:
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:5/0  |  Submit date:2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 5, 页码: 2079-2092
Authors:  Ren, Chunxing;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:2/0  |  Submit date:2019/09/03
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, Mingjie;  Li, Xiaoxia;  Ren, Chunxing;  Wang, Ze;  Pan, Yang;  Guo, Li
Favorite  |  View/Download:41/0  |  Submit date:2019/06/14
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, Xiaoxia;  Yan, Xirui;  Peng, Wencai;  Zhang, Jianshu;  Tong, Yanbin;  Li, Jun;  Sun, Dekui;  Hui, Ge;  Zhang, Jinli
Favorite  |  View/Download:37/0  |  Submit date:2019/06/14
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:71/0  |  Submit date:2018/10/11
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
Adobe PDF(3167Kb)  |  Favorite  |  View/Download:80/0  |  Submit date:2018/10/11
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
Adobe PDF(2029Kb)  |  Favorite  |  View/Download:82/0  |  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
Adobe PDF(897Kb)  |  Favorite  |  View/Download:83/0  |  Submit date:2018/07/06
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
Adobe PDF(673Kb)  |  Favorite  |  View/Download:24/0  |  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)  |  Favorite  |  View/Download:23/0  |  Submit date:2019/06/17
Reaxff Md  大规模模拟  煤热解  孔道的影响