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.
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Sciortino, F. Three-body potential for simulating bond swaps in molecular dynamics. Eur. Phys. J. E 40, 3 (2017). https://doi.org/10.1140/epje/i2017-11496-5
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DOI: https://doi.org/10.1140/epje/i2017-11496-5