English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Molecular dynamics (MD) simulations represent a powerful investigation toolin the field of soft matter. By using shear flows, one can probe the bulkrheology of complex fluids, also beyond the linear response regime, in a waythat imitates laboratory experiments. One solution to impose a shear flow inparticle-based simulations is the Lees-Edwards technique which ensures thatparticles experience shear by imposing rules for motion and interactions acrossthe boundary in the direction of the shear plane. Despite their presentation in1972, a readily available public implementation of Lees-Edwards boundaryconditions has been missing from MD simulation codes. In this article, wepresent our implementation of the Lees-Edwards technique and discuss therelevant technical choices. We used ESPResSo, the extensible simulation packagefor research on soft matter, for molecular dynamics simulations which can beused as a reference for other implementers. We illustrate our implementationusing bulk dissipative particle dynamics fluids, compare different viscositymeasurement techniques, and observe the anomalous diffusion in our samplesduring continuous and oscillatory shear, in good comparison to theoreticalestimates.

Lees-Edwards boundary conditions for translation invariant shear flow: implementation and transport properties