A DENSITY FUNCTIONAL THEORY FOR POLYMERS - APPLICATION TO HARD CHAIN HARD-SPHERE MIXTURES IN SLITLIKE PORES

被引:201
作者
WOODWARD, CE
机构
[1] Physical Chemistry 2, Chemical Centre, S-221 00, Lund
关键词
D O I
10.1063/1.459787
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
A density functional theory for polymer fluids is derived. The form of the theory is identical to a continuum self-consistent-field theory but we show that with the correct "mean field," the theory is exact. We apply the theory to a polymer fluid made up of tangential hard spheres and borrow from a successful density functional theory for simple hard spheres to obtain a nonlocal functional expression for this mean field. The latter depends only upon the monomer density. This approximation is used to treat the problem of a mixture of such polymers and simple hard spheres, contained in slitlike pores. Comparison with simulations show that the theory, though simple in structure, and containing a single adjustable parameter, is surprisingly accurate.
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页码:3183 / 3191
页数:9
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