Molecular Dynamics Simulations of Couette Flow

JA Martin and JR Meneghini and V Theofilis, INSTABILITY AND CONTROL OF MASSIVELY SEPARATED FLOWS, 107, 223-228 (2015).

DOI: 10.1007/978-3-319-06260-0_33

In this work, the first steps towards developing a continuum-molecular coupled simulation technique are presented, for the purpose of computing macroscopic systems of confined fluids. The idea is to compute the interface wall-fluid by Molecular Dynamics (MD) simulations, where Lennard-Jones potential (and others) have been employed for the molecular interactions, so the usual no slip boundary condition is not specified. Instead, a shear rate can be imposed at the wall, which allows the calculation of wall material properties by means of an iterative method. The remaining fluid region will be computed by a spectral hp method. We present MD simulations of a Couette flow, and the results of the developed boundary conditions from the wall fluid interaction.

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