Implementation of nonadditive intermolecular potentials by use of molecular dynamics. Development of a water-water potential and water-ion cluster interactions

被引:0
|
作者
机构
来源
| 1600年 / 112期
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [31] Development of EEM based silicon-water and silica-water wall potentials for non-reactive molecular dynamics simulations
    Kim, Junghan
    Iype, Eldhose
    Frijns, Arjan J. H.
    Nedea, Silvia V.
    van Steenhoven, Anton A.
    JOURNAL OF COMPUTATIONAL PHYSICS, 2014, 268 : 51 - 62
  • [32] MOLECULAR DYNAMICS SIMULATIONS WITH INTERACTION POTENTIALS INCLUDING POLARIZATION Development of a noniterative method and application to water
    Straatsma, T. P.
    McCammon, J. A.
    MOLECULAR SIMULATION, 1990, 5 (3-4) : 181 - 192
  • [33] TEMPERATURE-DEPENDENCE OF INTERACTIONS OF AN ION-PAIR IN WATER - A MOLECULAR-DYNAMICS STUDY
    DANG, LX
    JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (03): : 1919 - 1921
  • [34] Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark
    Daru, Janos
    Forbert, Harald
    Behler, Joerg
    Marx, Dominik
    PHYSICAL REVIEW LETTERS, 2022, 129 (22)
  • [35] Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential
    Xu, Mingyuan
    Zhu, Tong
    Zhang, John Z. H.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (30): : 6587 - 6595
  • [36] Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+Alcohol Systems: A Molecular Dynamics Simulation Study
    Mei Qing-Qing
    Hou Min-Qiang
    Ning Hui
    Ma Jun
    Yang De-Zhong
    Han Bu-Xing
    ACTA PHYSICO-CHIMICA SINICA, 2014, 30 (12) : 2210 - 2215
  • [37] Intermolecular hydrogen bond interactions in water clusters of zwitterionic glycine: DFT, MESP, AIM, RDG, and molecular dynamics analysis
    Natarajan Sathiyamoorthy V.
    Suvitha A.
    Abdul Rahim S.
    Sahara R.
    Journal of Molecular Liquids, 2024, 396
  • [38] A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential
    José M. Martínez
    Patrick J. Merkling
    Rafael R. Pappalardo
    Keith Refson
    Enrique Sánchez Marcos
    Theoretical Chemistry Accounts, 2004, 111 : 101 - 109
  • [39] Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations
    Pour, Samaneh Barani
    Sardroodi, Jaber Jahanbin
    Ebrahimzadeh, Alireza Rastkar
    Pazuki, Gholamreza
    SCIENTIFIC REPORTS, 2023, 13 (01)
  • [40] Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations
    Samaneh Barani pour
    Jaber Jahanbin Sardroodi
    Alireza Rastkar Ebrahimzadeh
    Gholamreza Pazuki
    Scientific Reports, 13