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Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Publication Type
Journal Article
Volume
2020-Jun-07 / 152 : 214113
Author
Howard MP 1, Statt A 2, Stone HA 3, Truskett TM 1
Affiliation
  • 2. Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.
  • 3. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA.
Doi
PMIDMESH
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.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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