A Theoretical Study on Crystallization of Polyethylene Using Modified Weighted Density Approximation (MWDA)

TL;DR

This paper presents a theoretical investigation of polyethylene crystallization using the modified weighted density approximation, demonstrating improved agreement with experimental data over previous simulation methods.

Contribution

It introduces a novel application of MWDA combined with RISM-based correlation functions to model polyethylene crystallization more accurately.

Findings

MWDA results align better with experimental data than PRISM simulations.

Crystallization densities are successfully calculated and compared.

The approach enhances the predictive capability of density functional theory for polymers.

Abstract

In this article, the crystallization of Polyethylene is investigated by the modified weighted density approximation. Also a direct correlation function of Polyethylene based on the RISM theory is used. The free energy of a Polyethylene is calculated using density functional theory. The crystallization together with solid and liquid densities are calculated and finally compared with the PRISM simulations and experimental results. The result obtained by modified weighted density approximation MWDA is shown to be in a better agreement with the experimental results rather than the PRISM simulations.