Shear-Induced Reorganization of Deformable Molecular Assemblages: Monte Carlo Studies

Abstract

The influence of hydrodynamic shear on the shape of deformable molecular assemblages is studied using Monte Carlo simulations. Metropolis Monte Carlo simulations are performed to generate spherical assemblages of amphiphilic molecules by considering coarse statistical mechanical models for the various constituent subunits of the amphiphiles and by avoiding explicit consideration of the solvent molecules. The resulting assemblage is subjected to a unidirectional hydrodynamic shear, and the transition of the system to a secondary equilibrium is studied using a modified Monte Carlo simulation technique that accounts for the systematic force on the assemblage due to the hydrodynamic shear. The influence of hydrodynamic shear on the shape of the assemblage is described qualitatively through several simulation snapshots. The quantitative analysis suggests that the aggregate size, intermolecular interactions between various subunits, and shear rate govern the extent of shear-induced deformation. The three parame...