CAS OpenIR

Browse/Search Results:  1-10 of 37 Help

Selected(0)Clear Items/Page:    Sort:
外热式内构件固定床/移动床煤热解反应器的数值模拟 学位论文
博士: 中国科学院研究生院, 2018
Authors:  钱亚男
Adobe PDF(9861Kb)  |  Favorite  |  View/Download:24/0  |  Submit date:2019/03/29
煤热解,反应分子动力学(reaxff Md),Cfd模拟,内构件,固定床/移动床  
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:74/0  |  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:71/0  |  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:22/0  |  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:20/0  |  Submit date:2019/06/17
Reaxff Md  大规模模拟  煤热解  孔道的影响  
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)  |  Favorite  |  View/Download:82/0  |  Submit date:2017/08/14
P-nitrophenol  Ozonation  Reaxff Md  Radical Behavior  Reaction Mechanism  
Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 13-16, 页码: 1081-1088
Authors:  Zheng, Mo;  Li, Xiaoxia;  Nie, Fengguang;  Guo, Li
Adobe PDF(4477Kb)  |  Favorite  |  View/Download:76/0  |  Submit date:2018/01/15
Reaxff Md  Model Scale Effect  Coal Pyrolysis  Large-scale Coal Model  Reaction Mechanism  
Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics 期刊论文
FUEL, 2016, 卷号: 177, 期号: AUG, 页码: 130-141
Authors:  Zheng, Mo;  Wang, Ze;  Li, Xiaoxia;  Qiao, Xianjie;  Song, Wenli;  Guo, Li
Adobe PDF(2854Kb)  |  Favorite  |  View/Download:96/0  |  Submit date:2016/07/15
Reaxff Md  Cellulose Pyrolysis  Reaction Generation  Product Distribution  Reaction Pathway  
基于ReaxFF MD的木质素热解反应机理研究 学位论文
, 北京: 中国科学院研究生院, 2016
Authors:  张婷婷
Adobe PDF(3520Kb)  |  Favorite  |  View/Download:106/0  |  Submit date:2017/09/08
木质素热解  Reaxff Md  反应机理  Gmd-reax  Varxmd  
Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 6, 页码: 1424-1433
Authors:  Liu Xiao-Long;  Li Xiao-Xia;  Han Song;  Qiao Xian-Jie;  Zhong Bei-Jing;  Guo Li
Adobe PDF(6986Kb)  |  Favorite  |  View/Download:106/0  |  Submit date:2016/08/22
Rp-3  Reaction Mechanism  Reaxff Md  Oxidation  Molecular Simulation