Silica-water interface reaction: A reactive force field molecular dynamics simulation

被引：0
|
作者：
Chien, Shih-Kai [1 ]
Chen, Cha'o-Kuang [2 ]
机构：
[1] Ind Technol Res Inst, Green Energy & Environm Res Labs, Hsinchu 310, Taiwan
[2] Natl Cheng Kung Univ, Dept Mech Engn, Tainan 701, Taiwan
来源：
JOURNAL OF THE CHINESE SOCIETY OF MECHANICAL ENGINEERS | 2013年 / 34卷 / 06期
关键词：
reactive force field; molecular dynamics simulation; silica-water interface; CHEMICAL-VAPOR-DEPOSITION; PORE-SIZE; TEMPERATURE; SURFACES; REAXFF; SPECTROSCOPY; DIFFUSION; HYDROCARBONS; CONFINEMENT; POTENTIALS;
D O I：
暂无
中图分类号：
TH [机械、仪表工业];
学科分类号：
0802 ;
摘要：
We present our study of silica-water interface using reactive force field (ReaxFF) molecular dynamics simulations. In addition, the diffusion dynamics of water is analyzed. The ReaxFF is a state-of-the-art simulation force field that provides accurate modeling of bond breaking and formation process. Our simulations implement the range of water-filled silica nanopore diameters from 0 to 2 nm.
引用
收藏
页码：549 / 554
页数：6
相关论文
共 50 条
  • [1] A reactive molecular dynamics simulation of the silica-water interface
    Fogarty, Joseph C.
    Aktulga, Hasan Metin
    Grama, Ananth Y.
    van Duin, Adri C. T.
    Pandit, Sagar A.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (17):
  • [2] Molecular dynamics simulation of hydrated Nafion with a reactive force field for water
    Hofmann, Detlef W. M.
    Kuleshova, Liudmila
    D'Aguanno, Bruno
    [J]. JOURNAL OF MOLECULAR MODELING, 2008, 14 (03) : 225 - 235
  • [3] Molecular dynamics simulation of hydrated Nafion with a reactive force field for water
    Detlef W. M. Hofmann
    Liudmila Kuleshova
    Bruno D’Aguanno
    [J]. Journal of Molecular Modeling, 2008, 14 : 225 - 235
  • [4] Molecular dynamics simulations of surfactants at the silica-water interface: Anionic vs nonionic headgroups
    Tummala, Naga Rajesh
    Shi, Liu
    Striolo, Alberto
    [J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2011, 362 (01) : 135 - 143
  • [5] A reactive force field molecular dynamics simulation of nickel oxidation in supercritical water
    Ai, Liqiang
    Zhou, Yusi
    Huang, Haishen
    Lv, Yongjun
    Chen, Min
    [J]. JOURNAL OF SUPERCRITICAL FLUIDS, 2018, 133 : 421 - 428
  • [6] Calculation of surface potentials at the silica-water interface using molecular dynamics: Challenges and opportunities
    Lowe, Benjamin M.
    Skylaris, Chris-Kriton
    Green, Nicolas G.
    Shibuta, Yasushi
    Sakata, Toshiya
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS, 2018, 57 (04)
  • [7] XPS study of the silica-water interface
    Shchukarev, A
    Rosenqvist, J
    Sjöberg, S
    [J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2004, 137 : 171 - 176
  • [8] Stress-dependent molecular pathways of silica-water reaction
    Zhu, T
    Li, J
    Lin, X
    Yip, S
    [J]. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2005, 53 (07) : 1597 - 1623
  • [9] FOWKE THEORY AND THE SILICA-WATER INTERFACE
    CORTES, J
    [J]. ANALES DE QUIMICA SERIE A-QUIMICA FISICA Y QUIMICA TECNICA, 1981, 77 (01): : 7 - 9
  • [10] A reactive force field molecular dynamics simulation of the dynamic properties of hydrogen bonding in supercritical water
    Ai, Liqiang
    Zhou, Yusi
    Chen, Min
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2019, 276 : 83 - 92
12345