Density functional methods for polymers: a coil-globule transition case study
Soft Condensed Matter
2011-11-10 v3 Statistical Mechanics
Abstract
We consider a free energy functional on the monomer density function that is suitable for the study of coil-globule transition. We demonstrate, with explicitly stated assumptions, why the entropic contribution is in the form of the Kullback-Leibler distance, and that the energy contribution is given by two-body and three-body terms. We then solve for the free energy analytically on a set of trial density functions, and reproduce de Gennes' classical theory on polymer coil-globule transition. We then discuss how our formalism can be applied to study polymer dynamics from the perspective of dynamical density function theory.
Keywords
Cite
@article{arxiv.0801.1989,
title = {Density functional methods for polymers: a coil-globule transition case study},
author = {Chiu Fan Lee},
journal= {arXiv preprint arXiv:0801.1989},
year = {2011}
}