Molecular Dynamics (MD) simulations with a simple reaction force field ---eXtended Particle Dynamics (XPD) approach--- is probed to model the behavior of a supersonic reactive gas consisting of diatomic molecules, N<sub>2</sub>, which flow through a nanoscale slit pore. The reaction force field allows molecules to dissociate upon collision with each other, the walls of the rectangular pore, or the cylindrical obstacle placed at the center of the pore. The inflow speed and temperature vary over a broad range of Reynolds and Mach numbers that can reach up to 5 and 2, respectively. Computational fluid dynamics (CFD) simulations were performed across a wide range of the model parameters (including reaction rates, viscosity, etc.) and compared to XPD simulations. In this nanoscale regime, the former do not reproduce the latter because of the highly nonequilibrium and nonuniform nature of the processes occurring within the flow.

Multiscale MD/CFD simulations of a supersonic reactive gas flow within a nanopore

251st National Meeting (2016)

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