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    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
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    Discipline
    Physical sciences
    Subject
    Fluid dynamics
    Molecular simulation
    Shear flow
    Audience
    Scientific
    Date
    2021-08-24
    Publisher
    American Institute of Physics
    Metadata
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    Description
    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
    uri: https://orfeo.belnet.be/handle/internal/9798
    doi: http://dx.doi.org/10.1063/5.0055396
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
    Links
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