Shouts of Nothingness

Raman Research Institute
Bangalore

Seminar
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Title : Transport phenomena in (charged) colloids:
A hybrid MD-LB method with hydrodynamic interactions

Speaker : Apratim Chatterjee
(Johannes-Gutenberg–Universitat, Mainz, Germany)

Date & Time : Tuesday, 12th July 2005 at 4.00 p.m.

Venue : Library Block Lecture Room, RRI

Abstract
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We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice–Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are propagated via MD and they are coupled to the LB fluid by viscous forces. With respect to the LB fluid, the colloids are represented by uniformly distributed points on a sphere. Each such point (with a velocity ${\bf V}({\bf r})$ at any off–lattice position ${\bf r}$) is interacting with the neighboring eight LB nodes by a frictional force ${\bf F}= \xi_0 ({\bf V}({\bf r})- {\bf u}({\bf r}))$ with $\xi_0$ being a friction force and ${\bf u}({\bf r})$ being the velocity of the fluid at the position ${\bf r}$. Thermal fluctuations are
introduced in the framework of fluctuating hydrodynamics. This coupling scheme has been proposed recently for polymer systems by Ahlrichs and D\”unweg [J. Chem. Phys. {\bf 111}, 8225 (1999)]. We investigate several properties of a single colloidal particle in a LB fluid, namely the effective Stokes friction and long time tails in the autocorrelation functions for the translational and rotational velocity. Moreover, a charged colloidal system is considered consisting of a macroion,counterions and coions that are coupled to a LB fluid. We study the
behavior of the ions in a constant electric field. In particular, an estimate of the effective charge of the macroion is yielded from the number of counterions that move with the macroion in the direction of the electric field.