LOCAL COMPOSITION MODEL FOR SQUARE-WELL CHAINS USING THE GENERALIZED FLORY DIMER THEORY

被引：14

作者：

BOKIS, CP

DONOHUE, MD

HALL, CK

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM ENGN,BALTIMORE,MD 21218

[2] N CAROLINA STATE UNIV,DEPT CHEM ENGN,RALEIGH,NC 27695

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 26期

关键词：

D O I：

10.1021/j100205a072

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 generalized Flory dimer (GFD) theory of Hall and co-workers Provides a highly accurate equation of state for hard-chain molecules. It has been extended here to treat chain molecules that interact with a square-well site-site potential by using closed-form expressions for the equations of state for square-well monomer and dimer fluids based on local composition theory and using the analytic solution of the Percus-Yevick theory for monomers and RISM/MSA calculations for dimers. Comparison with Monte Carlo calculations for square-well molecules of lengths 4, 8, and 16 shows that there is very good agreement between this theory and simulation data.

引用

页码：11004 / 11009

页数：6

共 24 条

[1] STUDIES IN MOLECULAR DYNAMICS .10. CORRECTIONS TO AUGMENTED VAN-DER-WAALS THEORY FOR SQUARE-WELL FLUID [J].