CIESC Journal

• 化工学报 •    下一篇

含自缔合流体混合物的分子热力学模型

周浩,刘洪来,胡英   

  1. 华东理工大学化学系!上海200237,华东理工大学化学系!上海200237,华东理工大学化学系!上海200237
  • 出版日期:1998-02-25 发布日期:1998-02-25

MOLECULAR THERMODYNAMIC MODEL FOR SELF-ASSOCIATED MIXTURES

Zhou Hao;Liu Honglai;Hu Ying(Department of Chemistry,East China University of Science and Technology,Shanghai 200237)   

  • Online:1998-02-25 Published:1998-02-25

摘要: 缔合流体及其混合物的亥氏函数和压缩因子可表示为物理相互作用的贡献和化学缔合作用的贡献两部分之和。前者可采用作者建立的非缔合流体及其混合物的分子热力学模型;作者从分子间相互作用位能函数的粘滞球模型出发,利用统计力学方法确定了混合物中自缔合作用的贡献。模型中分子间的缔合参数完全可由纯物质性质确定,而只在混合物方阱位能参数的计算中引入可调的二元相互作用参数。对于含有一个自缔合组分的二元混合物常压和高压汽液平衡数据的关联结果令人满意。

Abstract: The Helmholtz function and compressibility factor of associated mixture includes two contributions,physical interaction and chemical association.The molecular thermodynamic model for nonassociating systems developed in the authors previous work is used for the former.The Helmholtz function and compressibility factor due to self─association in mixtures with only self-association have been developed by considering additionally the association bonds between segments using shield-sticky model.The association paramters in model are calculated from the properties of pure associating fluid.Only one adjustable interaction parameter is used in the calculation of the physical interaction energy parameter of the mixture.Good agreements with experimental data have been obtained for calculating vapor-liquid equilibria of mixtures with only self─association under different pressures.

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