Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries

Michael P. Howard, Antonia Statt, Howard A. Stone, Thomas M. Truskett

Research output: Contribution to journalArticlepeer-review

Abstract

We analyze the hydrodynamic stability of force-driven parallel shear flows in nonequilibrium molecular simulations with three-dimensional periodic boundary conditions. We show that flows simulated in this way can be linearly unstable, and we derive an expression for the critical Reynolds number as a function of the geometric aspect ratio of the simulation domain. Approximate periodic extensions of Couette and Poiseuille flows are unstable at Reynolds numbers two orders of magnitude smaller than their aperiodic equivalents because the periodic boundaries impose fundamentally different constraints on the flow. This instability has important implications for simulating shear rheology and for designing nonequilibrium simulation methods that are compatible with periodic boundary conditions.

Original languageEnglish (US)
Pages (from-to)214113
Number of pages1
JournalThe Journal of Chemical Physics
Volume152
Issue number21
DOIs
StatePublished - Jun 7 2020
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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