Heterogeneous atomistic-continuum representations for dense fluid systems
We present a formulation and numerical solution procedure for heterogeneous atomistic-continuum representations of fluid flows. The ingredients from atomistic and continuum perspectives are non-equilibrium molecular dynamics and spectral element, respectively; the matching is provided by a classical procedure, the Schwarz alternating method with overlapping subdomains. The technique is applied to microscale how of a dense fluid (supercritical argon) in a complex two-dimensional channel.
molecular dynamics matching schwarz hybrid continuum molecular dynamics