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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7 June 2020
Research Article|
June 04 2020
Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries
Michael P. Howard
;
Michael P. Howard
a)
1
McKetta Department of Chemical Engineering, University of Texas at Austin
, Austin, Texas 78712, USA
a)Author to whom correspondence should be addressed: [email protected]
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Antonia Statt
;
Antonia Statt
b)
2
Department of Chemical and Biological Engineering, Princeton University
, Princeton, New Jersey 08544, USA
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Howard A. Stone
;
Howard A. Stone
3
Department of Mechanical and Aerospace Engineering, Princeton University
, Princeton, New Jersey 08544, USA
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Thomas M. Truskett
Thomas M. Truskett
1
McKetta Department of Chemical Engineering, University of Texas at Austin
, Austin, Texas 78712, USA
4
Department of Physics, University of Texas at Austin
, Austin, Texas 78712, USA
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Michael P. Howard
1,a)
Antonia Statt
2,b)
Howard A. Stone
3
Thomas M. Truskett
1,4
1
McKetta Department of Chemical Engineering, University of Texas at Austin
, Austin, Texas 78712, USA
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
4
Department of Physics, University of Texas at Austin
, Austin, Texas 78712, USA
a)Author to whom correspondence should be addressed: [email protected]
b)
Present address: Department of Materials Science and Engineering, University of Illinois, Urbana, IL 61801.
J. Chem. Phys. 152, 214113 (2020)
Article history
Received:
April 14 2020
Accepted:
May 17 2020
Citation
Michael P. Howard, Antonia Statt, Howard A. Stone, Thomas M. Truskett; Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries. J. Chem. Phys. 7 June 2020; 152 (21): 214113. https://doi.org/10.1063/5.0010697
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