Coarse-grained cellular automaton simulation of spherulite growth during polymer crystallization

TL;DR

This paper presents a 3D cellular automaton model to simulate spherulite growth in polymers, integrating crystallographic and kinetic factors for accurate mesoscopic predictions.

Contribution

It introduces a novel 3D cellular automaton framework that incorporates Hoffman-Lauritzen theory and experimental data for detailed polymer spherulite growth simulation.

Findings

Model accurately predicts spherulite growth patterns.

Incorporates crystallographic orientation and thermodynamics.

Uses Monte Carlo method for probabilistic growth decisions.

Abstract

The work introduces a 3D cellular automaton model for the spatial and crystallographic prediction of spherulite growth phenomena in polymers at the mesoscopic scale. The automaton is discrete in time, real space, and orientation space. The kinetics is formulated according to the Hoffman-Lauritzen secondary surface nucleation and growth theory for spherulite expansion. It is used to calculate the switching probability of each grid point as a function of its previous state and the state of the neighboring grid points. The actual switching decision is made by evaluating the local switching probability using a Monte Carlo step. The growth rule is scaled by the ratio of the local and the maximum interface energies, the local and maximum occurring Gibbs free energy of transformation, the local and maximum occurring temperature, and by the spacing of the grid points. The use of experimental input data provides a real time and space scale.