Explicit Particle Dynamics (XPD) for Multi-Scale Non-Equilibrium Chemistry (Berman - Molecular Dynamics and Theoretical Chemistry Program).

摘要

This on-going project is aimed at understanding the flows of fluids at high speed past obstacles that are catalytic and which may have feature sizes at lengths in the submicron regime. The effective speeds of the fluid may be as high as Mach 10. The sub-micron heterogeneity may be induced by the confinement in the boundaries of the flow field, or they may be created by non- equilibrium behavior at the molecular scales. Such regimes provide a challenge to existing continuum fluid dynamics for their accurate simulations. They also comprise a challenge to the underlying self-similarity along many length scales that is required for understanding the transition to the onset of turbulence. We have developed a multiscale code, called explicit particle dynamics (XPD) that is capable of including nonequilibrium inhomogeneities at the particle scale while including solution follows at length scales up to three to six orders of magnitude larger.