Comments on "Open Boundary Molecular Dynamics " by R. Delgado-Buscalioni, J. Sablic, and M. Praprotnik

Abstract

This paper describes, in review style, a methodology for realizing open system boundary conditions for molecular dynamics (MD) simulations. The central idea is to introduce a finite thickness layer near the simulation domain boundary within which the MD particles undergo modified external forcings. The paper discusses several examples involving, e.g., imposition of prescribed mass or energy fluxes or environmental thermodynamic conditions. The method is rather versatile in its flexibility to simulate different outer system conditions. The method can also be employed to implement a coupling strategy to a simulation model that represents the physics outside of the MD domain. The paper specifically discusses the coupling of continuum mechanical fluid flow simulations in the external domain to MD simulations within. Thus, the presented methodology is a flexible tool enabling heterogeneous multiscale simulation.