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Three-body potential for simulating bond swaps in molecular dynamics

  • Francesco Sciortino
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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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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.Physics DepartmentSapienza Università di RomaRomeItaly

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