Eur. Phys. J. E (2017) 40: 3
https://doi.org/10.1140/epje/i2017-11496-5

Tips and Tricks

Three-body potential for simulating bond swaps in molecular dynamics

Physics Department, Sapienza Università di Roma, Piazzale Aldo Moro 2, 00185, Rome, Italy

^* e-mail: francesco.sciortino@uniroma1.it

Received: 3 October 2016
Accepted: 19 December 2016
Published online: 17 January 2017

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.