ReaxFF based reactive molecular dynamics simulations on battery interfaces

被引：0
|
作者：
van Duin, Adri [1 ]
Raju, Murali [1 ]
Islam, Mahbub [1 ]
机构：
[1] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2013年 / 245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：
447-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Treatment of explicit electrons in the ReaxFF reactive molecular dynamics and applications to battery interfaces
    Islam, Md Mahbubul
    Kolesov, Grigory
    Kaxiras, Efthimios
    Van Duin, Adri
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [2] Pyrolysis mechanism of tetrahydrotricyclopentadiene by ReaxFF reactive molecular dynamics simulations
    Liu, Yalan
    Zhong, Zhihao
    Xu, Shiqi
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 1213
  • [3] 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
  • [4] ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
    Chenoweth, Kimberly
    van Duin, Adri C. T.
    Goddard, William A., III
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05): : 1040 - 1053
  • [5] Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles
    Barcaro, Giovanni
    Monti, Susanna
    Sementa, Luca
    Carravetta, Vincenzo
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (08) : 3854 - 3861
  • [6] 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
  • [7] Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)
    Rimsza, J. M.
    Deng, Lu
    Du, Jincheng
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 2016, 431 : 103 - 111
  • [8] ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals
    Huang, H. S.
    Ai, L. Q.
    van Duin, A. C. T.
    Chen, M.
    Lue, Y. J.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2019, 151 (09):
  • [9] Molecular Dynamics simulations of aromatic hydrocarbon combustion via the ReaxFF reactive force field
    Russo, Michael F., Jr.
    van Duin, Adri C. T.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [10] Thermodynamic Description of Interfaces Applying the 2PT Method on ReaxFF Molecular Dynamics Simulations
    Jung, Christoph K.
    Braunwarth, Laura
    Sinyavskiy, Andrey
    Jacob, Timo
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (44): : 24663 - 24670
12345