1. Application of the GENERIC Framework to Generate Statistically Reliable Transport Properties from Molecular Dynamics Simulations
David Keffer Dept. of Chemical and Biomolecular Engineering, The University of Tennessee
guess Fickian diffusivity and viscosity of material
perform continuum level solution of coupled material, momentum and energy balances
compare transport properties from MD with those used in continuum model. If they are the same, you are finished, otherwise loop back with new D and m.
determine and impose artificial external field to generate periodic spatial profiles in continuum model
evaluate diffusivity
and viscosity from Fick’s law and Newton’s law of viscosity using MD results
impose periodic artificial external field in molecular dynamics simulation
MD results with imposed composition profile. Simulation snapshot (red is component A and is concentrated in the center) and average mass fraction profile.