SciPost Phys. 12, 128 (2022) ·
published 12 April 2022
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· pdf
We implement a three-body potential to model associative bond swaps, and
release it as part of the HOOMD-blue software. The use of a three-body
potential to model swaps has been proven to be effective and has recently
provided useful insights into the mechanics and dynamics of adaptive network
materials such as vitrimers. It is elegant because it can be used in plain
molecular dynamics simulations without the need for topology-altering Monte
Carlo steps, and naturally represents typical physical features such as
slip-bond behavior. It is easily tunable with a single parameter to control the
average swap rate. Here, we show how associative bond swaps can be used to
speed up the equilibration of systems that self-assemble by avoiding traps and
pitfalls, corresponding to long-lived metastable configurations. Our results
demonstrate the possibilities of these swaps not only for modeling systems that
are associative by nature, but also for increasing simulation efficiency in
other systems that are modellable in HOOMD-blue.
