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Molecular dynamics–continuum hybrid computations: A tool for studying complex fluid flows

Sean T. O’Connell and Peter A. Thompson
Phys. Rev. E 52, R5792(R) – Published 1 December 1995
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Abstract

A generic algorithm is presented for coupling a molecular dynamics (MD) simulation to a continuum-based computation for a fluid system. The coupling is achieved by constraining the dynamics of fluid molecules in the vicinity of the MD-continuum interface. The validity of the hybrid method is demonstrated for a unidirectional, startup flow of a simple fluid near a solid surface. By vastly extending the length scales accessible in MD simulations, the method makes possible an efficient study of the macroscopic ramifications of microscopic interfacial phenomena.

  • Received 1 March 1995

DOI:https://doi.org/10.1103/PhysRevE.52.R5792

©1995 American Physical Society

Authors & Affiliations

Sean T. O’Connell and Peter A. Thompson

  • Department of Mechanical Engineering and Materials Science, and Center for Nonlinear Dynamics and Complex Systems, Duke University, Durham, North Carolina 27708-0300

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Issue

Vol. 52, Iss. 6 — December 1995

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