Kinetic Density Functional Theory of Freezing
Statistical Mechanics
2015-06-17 v3
Abstract
A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a modified Chapman Enskog procedure. These hydrodynamic equations, which retain structural correlations, are shown to be effectively a time dependent density functional theory. The ability of this theory to capture the solid liquid phase transition is established through analysis and numerical simulations.
Keywords
Cite
@article{arxiv.1310.6070,
title = {Kinetic Density Functional Theory of Freezing},
author = {Arvind Baskaran and Aparna Baskaran and John Lowengrub},
journal= {arXiv preprint arXiv:1310.6070},
year = {2015}
}