Open Boundary Modeling in Molecular Dynamics with Machine Learning

Molecular-continuum flow simulations combine molecular dynamics (MD) and computational fluid dynamics for multiscale considerations. A specific challenge in these simulations arises due to the “open MD boundaries” at the molecular-continuum interface: particles close to these boundaries do not feel any forces from outside which results in unphysical behavior and incorrect thermodynamic pressures. In this contribution, we apply neural networks to generate approximate boundary forces that reduce these artefacts. We train our neural network with force-distance pair values from periodic MD simulations and use this network to later predict boundary force contributions in non-periodic MD systems. We study different training strategies in terms of MD sampling and training for various thermodynamic state points and report on accuracy of the arising MD system. We further discuss computational efficiency of our approach in comparison to existing boundary force models.