Molecular modeling of shear-induced alignment of cylindrical micelles Original Research Article

This paper presents results from Monte Carlo (MC) and molecular dynamics (MD) simulations on the shear-induced long-ranged alignment of cylindrical micelles in thin films. The surfactant is represented on a lattice and the shear flow is simulated via incorporation of a shear-induced potential energy term within the acceptance criteria in the MC simulations. The MD simulations are conducted on a coarse-grained, off-lattice surfactant while the shear flow is imposed in thin films by sliding confining walls in opposite directions. It is shown that the two methods lead to different steady state orientations of micelles. We also discuss several problematic issues concerned with incorporating shear or dynamics within MC schemes.