An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks

Periodic molecular dynamics simulations are developing to a routine tool for the investigation of complex, polymeric materials. A typical application is simulation curing reaction covalently cross-linked polymers, which provides detailed understanding network formation at scale, with examples including gelation and glass transitions. In this article, we delineate connection between percolation theory gel-point detection in periodic networks. Specifically, present an algorithm that can detect onset during cross-linking polymers dynamic simulations. sample implementation provided https://github.com/puls-group/percolation-analyzer. As example, apply epoxy resin undergoing amine hardener. We also compare results indirect gel point measurements obtained from monitoring growth largest mass secondary cycles.