title: Three-body potential for simulating bond swaps in molecular dynamics.
abstract: Novel soft matter materials join the resistance of a permanent mesh of strong inter-particle bonds with the self-healing and restructuring properties allowed by bond-swapping processes. Theoretical and numerical studies of the dynamics of coarse-grained models of covalent adaptable networks and vitrimers require effective algorithms for modelling the corresponding evolution of the network topology. Here I propose a simple trick for performing molecular dynamics simulations of bond-swapping network systems with particle-level description. The method is based on the addition of a computationally non-expensive three-body repulsive potential that encodes for the single-bond per particle condition and establishes a flat potential energy surface for the bond swap.
authors.affiliation: Physics Department, Sapienza Università di Roma, Piazzale Aldo Moro 2, 00185, Rome, Italy. francesco.sciortino@uniroma1.it.
authors.forename: Francesco
authors.initials: F
authors.lastname: Sciortino
keywords: Tips and Tricks