An improved density functional description of hard sphere polymer fluids at low density

被引:36
作者
Forsman, J
Woodward, CE
机构
[1] Chem Ctr Lund, S-22100 Lund, Sweden
[2] Univ New S Wales, Australian Def Force Acad, Univ Coll, Sch Chem, Canberra, ACT 2600, Australia
关键词
D O I
10.1063/1.1595646
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 refined formulation of an existing polymer density functional theory is presented, wherein an intrachain stiffness is introduced via a bending potential. Comparisons with Metropolis Monte Carlo simulations in a slit geometry shows that this leads to a considerable improvement of the predicted density profile for a hard sphere polymer melt, at low density. We also show how the corresponding surface interactions are affected by the inclusion of this intramolecular correlation. We expect that the improvement obtained will be even more important in the description of, for example, polyelectrolytes, although such comparisons are not made in this preliminary study. (C) 2003 American Institute of Physics.
引用
收藏
页码:1889 / 1892
页数:4
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