Application of ANI-2x force field for modeling polyphenylene sulfide using classic molecular dynamics

Abstract

Application of ANI-2x force field for modeling polyphenylene sulfide using classic molecular dynamics

Vilyaev L.O., Zav’yalov D.V.

Incoming article date: 11.03.2024

This work examines the applicability of a specific force field model – ANI-2x – to the polymer polyphenylene sulfide. The order of the actions taken is given and, as a result, the radial distribution function of sulfur atoms in systems with different temperatures is compared. It was shown that qualitatively the ANI-2x field correctly describes the situation during the transition through the glass transition temperature.

Keywords: poluphenylene sulfide, classic molecular dynamics, machine learning, force field, potential, polymer, computer simulation, model