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dc.contributor.authorBindgen, Sebastian
dc.contributor.authorWeik, Florian
dc.contributor.authorWeeber, Rudolf
dc.contributor.authorKoos, Erin
dc.contributor.authorde Buyl, Pierre
dc.date2021-08-24
dc.date.accessioned2022-02-16T15:04:18Z
dc.date.available2022-02-16T15:04:18Z
dc.identifier.citationSebastian 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/10.1063/5.0055396en_US
dc.identifier.urihttps://orfeo.belnet.be/handle/internal/9798
dc.descriptionMolecular 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.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.titleLees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport propertiesen_US
dc.typeArticleen_US
dc.subject.frascatiPhysical sciencesen_US
dc.audienceScientificen_US
dc.subject.freeFluid dynamicsen_US
dc.subject.freeMolecular simulationen_US
dc.subject.freeShear flowen_US
dc.source.titlePhysics of Fluidsen_US
dc.source.volume33en_US
dc.source.page083615en_US
Orfeo.peerreviewedYesen_US
dc.identifier.doi10.1063/5.0055396


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