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Molecular Dynamics Investigation of Benzene in Supercritical Water

ZHOU Jian; WANG Wenchuan; ZHONG Chongli   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029,
    China
  • Received:1900-01-01 Revised:1900-01-01 Online:2001-06-28 Published:2001-06-28
  • Contact: ZHOU Jian

苯在超临界水中的分子动力学研究

周健; 汪文川; 仲崇立   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029,
    China
  • 通讯作者: 周健

Abstract: Microscopic structure and diffusion properties of benzene in ambient water (298 K, 0.1 MPa)
and super critical water (673-773 K, 25-35 MPa) are investigated by molecular dynamics
simulation with site-site models. It is found that at the ambient condition, the water
molecules surrounding a benzene molecule form a hydrogen bond network. The hydrogen bond
interaction between supercritical water molecules decreases dramatically under supercritical
conditions. The diffusion coefficients of both the solute molecule and solvent molecule at
supercritical conditions increase by 30-180 times than those at the ambient condition. With
the temperature approaching the critical temperature, the change of diffusion coefficient
with pressure becomes pronounced.

Key words: supercritical water, benzene, diffusion coefficients, molecular dynamics, molecular simulation

摘要: Microscopic structure and diffusion properties of benzene in ambient water (298 K, 0.1 MPa)
and super critical water (673-773 K, 25-35 MPa) are investigated by molecular dynamics
simulation with site-site models. It is found that at the ambient condition, the water
molecules surrounding a benzene molecule form a hydrogen bond network. The hydrogen bond
interaction between supercritical water molecules decreases dramatically under supercritical
conditions. The diffusion coefficients of both the solute molecule and solvent molecule at
supercritical conditions increase by 30-180 times than those at the ambient condition. With
the temperature approaching the critical temperature, the change of diffusion coefficient
with pressure becomes pronounced.

关键词: supercritical water;benzene;diffusion coefficients;molecular dynamics;molecular simulation