DENSITY-FUNCTIONAL THEORY FOR INHOMOGENEOUS POLYMER-SOLUTIONS

被引：86

作者：

WOODWARD, CE

YETHIRAJ, A

机构：

[1] UNIV WISCONSIN,INST THEORET CHEM,MADISON,WI 53706

[2] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 04期

关键词：

D O I：

10.1063/1.466409

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 structure of polymer solutions confined between hard walls is investigated via density functional theory. A generalized Flory theory for polymer mixtures incorporating an equation of state for dimers is implemented in the theory without introducing any adjustable parameters. The structure predicted by the theory is in good agreement with computer simulations for confined melts, with polymer lengths ranging from 3 mers to 20 mers and for several volume fractions. Similarly good agreement is found for 8-mer/monomer mixtures.

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页码：3181 / 3186

页数：6

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