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Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 5, 页码: 2827-2840
Authors:  Ren, Chunxing;  Liu, Han;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:5/0  |  Submit date:2020/05/06
Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations 期刊论文
ENERGY & FUELS, 2019, 卷号: 33, 期号: 11, 页码: 11210-11225
Authors:  Zhang, Tingting;  Li, Xiaoxia;  Gao, Li;  Guo, Xin
Favorite  |  View/Download:11/0  |  Submit date:2020/03/24
Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations 期刊论文
ENERGY & FUELS, 2019, 卷号: 33, 期号: 8, 页码: 7176-7187
Authors:  Zhao, Pei;  Han, Song;  Li, Xiaoxia;  Zhu, Tong;  Tao, Xiaofang;  Guo, Li
Favorite  |  View/Download:19/0  |  Submit date:2019/10/18
ReaxFF MD模拟结果的化学反应网络自动构建及可视化 学位论文
: 中国科学院大学, 2019
Authors:  贺巧鑫
Adobe PDF(4867Kb)  |  Favorite  |  View/Download:4/0  |  Submit date:2020/06/17
反应分子动力学,Varxmd,化学反应机理,反应路径,化学反应网络  
府谷次烟煤热解的反应分子动力学模拟 学位论文
: 中国科学院大学, 2019
Authors:  高明杰
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反应分子动力学模拟,次烟煤热解,反应机理,煤模型构建方法,固体热解-同步辐射真空紫外光电离飞行时间质谱  
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:32/0  |  Submit date:2019/09/03
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:92/0  |  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:105/0  |  Submit date:2018/10/11
Reaxff Molecular Dynamics  Coal Pyrolysis  Fugu Coal  Reaction Mechanism  Pyrolyzate Yield Prediction  Elevated Temperature Effect  
航空煤油燃烧和碳烟形成初始反应的反应分子动力学模拟 学位论文
博士: 中国科学院研究生院, 2018
Authors:  韩嵩
Adobe PDF(8450Kb)  |  Favorite  |  View/Download:69/3  |  Submit date:2019/03/29
反应分子动力学模拟,反应路径分析,复杂组分燃料模型,航空煤油,碳烟  
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:106/0  |  Submit date:2018/06/11
Reaxff Md  Rp-1 Surrogate  Multi-component Model  Pyrolysis Reaction Pathways  Reactivity Evaluation