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
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.
Key words: Tips and Tricks
© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2017