Lees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties

  title={Lees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties},
  author={Sebastian Bindgen and Florian Weik and Rudolf Weeber and Erin Koos and Pierre de Buyl},
  journal={Physics of Fluids},
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… 
2 Citations

Figures from this paper

Implementation and Parallel Optimization of the Lees-Edwards Boundary Condition in ESPResSo++

A new LEbc implementation in the molecular dynamics software package ESPResSo++ that focuses on the parallel efficiency of LEbc for scale-out simulations and the parallelization of the LEbc code to efficiently scale in high performance computing (HPC) environments is discussed.



Modification to Lees–Edwards periodic boundary condition for dissipative particle dynamics simulation with high dissipation rates

The Lees–Edwards periodic boundary condition has been a workhorse for simulating shear flows in molecular dynamics (MD). It has also been used in dissipative particle dynamics (DPD) to calculate the

Implementation of Lees-Edwards periodic boundary conditions for direct numerical simulations of particle dispersions under shear flow.

A general methodology is presented to perform direct numerical simulations of particle dispersions in a shear flow with Lees-Edwards periodic boundary conditions, and the force coupling between colloidal particles and the host fluid is imposed by using a smoothed profile method.

Assessing numerical methods for molecular and particle simulation.

In the nonequilibrium setting, it is demonstrated that while PAdL allows the recovery of accurate shear viscosities at higher shear rates than are possible using the DPD method at identical timestep, it also outperforms Langevin dynamics in terms of stability and accuracy at higherShear rates.

Shear banding in molecular dynamics of polymer melts.

The first observation of shear banding in molecular dynamics simulations of entangled polymer melts is reported, and it is shown that the observations are in a very good agreement with the phenomenology developed by Fielding and Olmsted.

Diffusion of Brownian particles in shear flows

The coupling of Brownian displacements and shear-induced convection of spherical colloidal particles in dilute suspensions is examined using solutions of appropriate convective diffusion equations

Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations.

D dissipative particle dynamics is discussed as a thermostat to molecular dynamics, and some of its virtues are highlighted, including universal applicability irrespective of the interatomic potential.

Determining the shear viscosity of model liquids from molecular dynamics simulations

Several methods are available for calculating shear viscosities of liquids from molecular dynamics simulations. There are equilibrium methods based on pressure or momentum fluctuations and several

Rheology of colloidal microphases in a model with competing interactions.

The role of dislocations, emitted by the bubbles, in the yielding process and the effect of thermal fluctuations on the rheological properties of colloidal microphases are discussed.