Modified Lees-Edwards boundary condition for dissipative particle dynamics

hydrodynamics and temperature at high shear rates

Abouzar Moshfegh, Ahmad Jabbarzadeh

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

In simulations of Couette shear flow by dissipative particle dynamics (DPD) method, applying traditional Lees–Edwards boundary condition (LEC) in conjunction with velocity-dependent thermostats may result in artefacts in the form of velocity jumps. This artefact was observed at extreme dissipation rates (ϒ), and a modified LEC (M-LEC) was introduced to correct that unconditionally (A. Chatterjee, Modification to Lees–Edwards periodic boundary condition for dissipative particle dynamics simulation with high dissipation rates, Mol Simul, 33:1233–1236, 2007). Here we have studied some unexplored effects of using LEC under high shear rate regimes, not only on velocity profiles but also on temperature control. Given a correct temperature () control, the maximum applicable and effective shear velocity, shear rate, dynamic viscosity and Péclet number achievable under both LEC and M-LEC methods are extracted and discussed rigorously. We also show that despite partial success of M-LEC to impose the intended shear rate to the system, it still has some limitations in certain conditions. Here we have explored the advantages and shortcomings of M-LEC on the functionality of DPD thermostat and the calculated rheological properties in moderate to high shear rates and for various weight function exponents.
Original languageEnglish
Pages (from-to)1264-1277
Number of pages14
JournalMolecular Simulation
Volume41
Issue number15
DOIs
Publication statusPublished - 2015
Externally publishedYes

Keywords

  • DPD
  • rheology
  • modified Lees–Edwards boundary condition
  • variable shear rate

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