A MOLECULAR THERMODYNAMIC MODEL FOR WATER BASED ON PERTURBATION THEORY

吴建中; 李以圭; 陆九芳

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A MOLECULAR THERMODYNAMIC MODEL FOR WATER BASED ON PERTURBATION THEORY

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- A MOLECULAR THERMODYNAMIC MODEL FOR WATER BASED ON PERTURBATION THEORY
- CIESC Journal Issue 6, (1994)
- 作者机构：
  
  清华大学化工系!北京100084,清华大学化工系!北京100084,清华大学化工系,北京,100084
- 作者简介：
- 基金信息：
- DOI：
  CLC： 642
- Online First：25 December 1994，
  
  Published：25 December 1994
- 稿件说明：
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吴建中, 李以圭, 陆九芳. A MOLECULAR THERMODYNAMIC MODEL FOR WATER BASED ON PERTURBATION THEORY[J]. CIESC Journal, 1994, (6).
DOI：

吴建中, 李以圭, 陆九芳. A MOLECULAR THERMODYNAMIC MODEL FOR WATER BASED ON PERTURBATION THEORY[J]. CIESC Journal, 1994, (6). DOI：

摘要

提出1种水的分子热力学模型

从微扰理论出发

建立了自由能及其它热力学函数的关系式.水分子间作用包括硬球、色散、静电及诱导几个部分.通过同时关联0～300°C下饱和水蒸气压及液体密度数据获得分子参数

还预测了水的蒸发焓及饱和水蒸气的比容

比较了文献中处理水的几种理论方法.结果表明

本模型简单

且较接近实际.

Abstract

A new molecular thermodynamic model for water is developed in which water molecules are taken as "softened" hard spheres with dispersion

induction and electrostatic interactions. The expressions for thermodynamic functions such as Helmholtz free energy

equation of state and vaporization enthalpy are derived according to perturbation theory. The molecular parameters are obtained by fitting experimental vapor pressure and liquid density data simultaneously in a temperature range of 0-300℃ . Meanwhile the vaporization enthalpy and specific volume of vapor are predicted with a small deviation. Moreover

some molecular thermodynamic models for water are compared. The results show that our model is simple and accurate.

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