Molecular simulations of clay mineral dynamics: Applications and force field development

被引:0
|
作者
Greathouse, Jeffery A. [1 ]
Cygan, Randall T. [1 ]
Zeitler, Todd R. [1 ]
机构
[1] Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
41-GEOC
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Molecular Dynamics Simulations of Sorption of Organic Compounds at the Clay Mineral/Aqueous Solution Interface
    Teppen, B. J.
    Yu, C.-H.
    Miller, D. M.
    Schaefer, L.
    Journal of Computational Chemistry, 19 (02):
  • [32] Wettability of different clay mineral surfaces in shale: Implications from molecular dynamics simulations
    KanYuan Shi
    JunQing Chen
    XiongQi Pang
    FuJie Jiang
    ShaSha Hui
    ZhenCheng Zhao
    Di Chen
    Qi Cong
    Tong Wang
    HuiYi Xiao
    XiaoBin Yang
    YuYing Wang
    Petroleum Science, 2023, 20 (02) : 689 - 704
  • [33] Wettability of different clay mineral surfaces in shale: Implications from molecular dynamics simulations
    Shi, Kan -Yuan
    Chen, Jun-Qing
    Pang, Xiong-Qi
    Jiang, Fu-Jie
    Hui, Sha-Sha
    Zhao, Zhen-Cheng
    Chen, Di
    Cong, Qi
    Wang, Tong
    Xiao, Hui-Yi
    Yang, Xiao-Bin
    Wang, Yu-Ying
    PETROLEUM SCIENCE, 2023, 20 (02) : 689 - 704
  • [34] Molecular Dynamics Simulations of Adsorption of Organic Compounds at the Clay Mineral/Aqueous Solution Interface
    Ching-Hsing Yu
    Susan Q. Newton
    Mya A. Norman
    Lothar Schäfer
    David M. Miller
    Structural Chemistry, 2003, 14 : 175 - 185
  • [35] Molecular dynamics simulations of sorption of organic compounds at the clay mineral aqueous solution interface
    Teppen, BJ
    Yu, CH
    Miller, DM
    Schäfer, L
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (02) : 144 - 153
  • [36] Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interface
    Yu, CH
    Newton, SQ
    Norman, MA
    Schäfer, L
    Miller, DM
    STRUCTURAL CHEMISTRY, 2003, 14 (02) : 175 - 185
  • [37] Force-field parametrization and molecular dynamics simulations of Congo red
    Król, M
    Borowski, T
    Roterman, I
    Piekarska, B
    Stopa, B
    Rybarska, J
    Konieczny, L
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2004, 18 (01) : 41 - 53
  • [38] Molecular dynamics simulations of AP/HMX composite with a modified force field
    Zhu, Wei
    Wang, Xijun
    Xiao, Jijun
    Zhu, Weihua
    Sun, Huai
    Xiao, Heming
    JOURNAL OF HAZARDOUS MATERIALS, 2009, 167 (1-3) : 810 - 816
  • [39] Molecular Dynamics Simulations Using a Capacitance-Polarizability Force Field
    Li, Xin
    Agren, Hans
    JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (33): : 19430 - 19437
  • [40] A hierarchical Bayesian framework for force field selection in molecular dynamics simulations
    Wu, S.
    Angelikopoulos, P.
    Papadimitriou, C.
    Moser, R.
    Koumoutsakos, P.
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2016, 374 (2060):