Molecular dynamics simulation of supercritical water

被引：17

作者：

Zhou, J ^{[1
]}

Lu, XH ^{[1
]}

Wang, YR ^{[1
]}

Shi, J ^{[1
]}

机构：

[1] Nanjing Univ Chem Technol, Nanjing 210009, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1999年 / 15卷 / 11期

关键词：

supercritical water; super critical water oxidation(SCWO); molecular dynamics(MD); molecular simulation;

D O I：

10.3866/PKU.WHXB19991112

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The hydrogen bond structure and diffusion behavior of water at supercritical states were investigated by MD simulation, A great number of new simulation data of radial distribution functions, hydrogen bond structures and diffusion properties of supercritical water were obtained, The hydrogen bond interaction between supercritical water molecules decreases dramatically whereas the diffusion properties of supercritical water increase by two orders of magnitude.

引用

页码：1017 / 1022

页数：6

共 12 条

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