Effect of Anisotropic Reactivity on the Rate of Diffusion-Controlled Reactions: Comparative Analysis of the Models of Patches and Hemispheres

AbstractA comparative analysis of two models of anisotropic reactivity in bimolecular diffusion-controlled reaction kinetics is presented. One is the conventional model of reactive patches (MRP), where the surface of a molecule is assumed to be reactive over a certain region (circular patch) with the rest of the surface being inert. Another one is the model of reactive hemispheres (MRH), assuming that a molecule is reactive within a certain distance from a point on its surface. The accuracy of the known and newly derived simple analytical expressions for the reaction rate is tested by comparison with the simulation results obtained by the original Brownian dynamics method. These formulas prove to be quite accurate in the practically important limit of strong anisotropy corresponding to small size of the reactive patches or hemispheres. Numerical calculations confirm earlier predictions that the MRP rates are much smaller than the MRH rates for the same radii of the reactive regions, especially in the case where both reacting molecules are anisotropic

Towards deterministic equations for Levy walks: the fractional material derivative

Levy walks are random processes with an underlying spatiotemporal coupling. This coupling penalizes long jumps, and therefore Levy walks give a proper stochastic description for a particle's motion with broad jump length distribution. We derive a generalized dynamical formulation for Levy walks in which the fractional equivalent of the material derivative occurs. Our approach will be useful for the dynamical formulation of Levy walks in an external force field or in phase space for which the description in terms of the continuous time random walk or its corresponding generalized master equation are less well suited