Lees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties
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Authors
Bindgen, Sebastian
Weik, Florian
Weeber, Rudolf
Koos, Erin
de Buyl, Pierre
Discipline
Physical sciences
Subject
Fluid dynamics
Molecular simulation
Shear flow
Audience
Scientific
Date
2021-08-24Publisher
American Institute of Physics
Metadata
Show full item recordDescription
Molecular dynamics (MD) simulations represent a powerful investigation tool in the field of soft matter. By using shear flows, one can probe the bulk rheology of complex fluids, also beyond the linear response regime, in a way that imitates laboratory experiments. One solution to impose a shear flow in particle-based simulations is the Lees–Edwards technique, which ensures that particles experience shear by imposing rules for motion and interactions across the boundary in the direction of the shear plane. Despite their presentation in 1972, a readily available public implementation of Lees–Edwards boundary conditions has been missing from MD simulation codes. In this article, we present our implementation of the Lees–Edwards technique and discuss the relevant technical choices. We used ESPResSo, the extensible simulation package for research on soft matter, for molecular dynamics simulations which can be used as a reference for other implementers. We illustrate our implementation using bulk dissipative particle dynamics fluids, compare different viscosity measurement techniques, and observe the anomalous diffusion in our samples during continuous and oscillatory shear, in good comparison with theoretical estimates.
Citation
Sebastian Bindgen, Florian Weik, Rudolf Weeber, Erin Koos, and Pierre de Buyl , "Lees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties", Physics of Fluids 33, 083615 (2021) https://doi.org/10.1063/5.0055396
Identifiers
Type
Article
Peer-Review
Yes
Language
eng