Free Rotational Diffusion of Rigid Particles with Arbitrary Surface Topography: A Brownian Dynamics Study Using Eulerian Angles

Abstract

AbstractRotational diffusion of rigid bodies is an important topic that has attracted sustained interest for many decades, but most existing studies are limited to particles with simple symmetries. Here, we present a simple Brownian dynamics algorithm that can be used to study the free rotational diffusion of rigid particles with arbitrary surface topography. The main difference between the new algorithm and previous algorithms is how the numerical values of the mobility tensor are calculated. The only parameters in the numerical algorithm that depend on particle shape are the principal values of the particle rotational mobility tensor. These three scalars contain all information about the surface topography that is relevant for the particle rotational diffusion. Because these principal values only need to be pre‐calculated once, the resulting general algorithm is highly efficient. The algorithm is valid for arbitrary mass density distribution throughout the rigid body. In this paper, we use Eulerian angles as the generalized coordinates describing the particle angular orientation.magnified image