Lattice Boltzmann simulations of soft matter systems

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview over the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have developed, which couples a system of particles to a lattice Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice Boltzmann model is derived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best described in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.Comment: Review article, submitted to Advances in Polymer Science. 16 figures, 76 page

Flow injection of polymers into nanopores

We use a mesoscale simulation to measure the strength of the velocity flux needed to push a polymer into a narrow channel. We find excellent agreement with the prediction by T. Sakaue, E. Raphaël, P.G. de Gennes and F. Brochard-Wyart, Europhys. Lett., 2009, 72, 83, based on a de Gennes blob model of the polymer, that the critical velocity flux for translocation depends linearly on the temperature, but is independent of the length of the polymer chain or the width of the channel. © 2009 The Royal Society of Chemistry

Effect of encapsulated polymers and nanoparticles on shear deformation of droplets

Using computational modeling, we investigate the shear response of a droplet that encases a dilute concentration of polymers and nanoparticles. We show that the viscoelastic effects of the encapsulated polymers reduce the shear-induced deformation of the droplet at intermediate capillary numbers, but can induce the breakup of the droplet at high capillary numbers. © 2009 The Royal Society of Chemistry

Shear and extensional deformation of droplets containing polymers and nanoparticles.

We investigate the effects of polymer chains and nanoparticles on the deformation of a droplet in shear and extensional flow using computational modeling that accounts for both the solid and fluid phases explicitly. We show that under shear flow, both the nanoparticles and the encapsulated polymers reduce the shear-induced deformation of the droplet at intermediate capillary numbers. At high capillary numbers, however, long polymer chains can induce the breakup of the droplet. We find that the latter behavior is dependent on the nature of the imposed flow. Specifically, under extensional flow, long polymers inhibit the droplet breakup and reduce deformation. Overall, the findings provide guidelines for tailoring the stability of filled droplets under an imposed flow, and thus, the results can provide useful design rules in a range of technological applications