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

页码：549 / 554

页数：6

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