PETR 64-Thermal decomposition processes of kerogen from molecular dynamics simulations using the ReaxFF reactive force field

被引：0
|
作者：
Kim, Jae Hyung [1 ,2 ]
Song, Chunshan [1 ,2 ]
机构：
[1] Penn State Univ, Clean Fuels & Catalysis Program, Energy Inst, University Pk, PA 16802 USA
[2] Penn State Univ, Dept Energy & Geoenvironm Engn, University Pk, PA 16802 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 233卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
17-PETR
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Thermal decomposition processes of kerogen from molecular dynamics simulations using the ReaxFF reactive force field
    Salmon, Elodie
    Lorant, Francois
    Behar, Francoise
    van Duin, Adri C. T.
    Goddard, William A., III
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
  • [2] ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition
    Liu, Yue
    Hu, Jiayi
    Hou, Hua
    Wang, Baoshan
    [J]. CHEMICAL PHYSICS LETTERS, 2020, 751
  • [3] Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
    Zhang, Luzheng
    van Duin, Adri C. T.
    Zybin, Sergey V.
    Goddard, William A., III
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (31): : 10770 - 10778
  • [4] ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound
    Diao, Zhijun
    Zhao, Yuemin
    Chen, Bo
    Duan, Chenlong
    Song, Sun
    [J]. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2013, 104 : 618 - 624
  • [5] Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition
    Liu, Yue
    Hu, Jiayi
    Hou, Hua
    Wang, Baoshan
    [J]. CHEMICAL PHYSICS, 2020, 538
  • [6] Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field
    Chenoweth, K
    Cheung, S
    van Duin, ACT
    Goddard, WA
    Kober, EM
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (19) : 7192 - 7202
  • [7] Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations
    Shide Hu
    [J]. Journal of Molecular Modeling, 2021, 27
  • [8] Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations
    Hu, Shide
    [J]. JOURNAL OF MOLECULAR MODELING, 2021, 27 (07)
  • [9] Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations
    Zeng, Tao
    Yang, Rongjie
    Li, Jianmin
    Tang, Weiqiang
    Li, Dinghua
    [J]. COMBUSTION SCIENCE AND TECHNOLOGY, 2021, 193 (03) : 470 - 484
  • [10] Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field
    Hong, Sungwook
    van Duin, Adri C. T.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (31): : 17876 - 17886
12345