Bridging the Scales from Molecular Dynamics to Navier-Stokes: A Model of Nitromethane

We present recent work on modeling liquid nitromethane from both a molecular dynamics and continuum approach. Bulk properties of liquid nitromethane, including isothermal compression, heat capacities, and viscosity have been computed from a new quantum mechanical interatomic potential and classical force fields. These bulk properties will be used to build a continuum-level model based in the compressible Navier-Stokes equations. The two modeling paradigms will be compared on a number of test problems.