Origin of the Sub-diffusive Behavior and Crossover From a Sub-diffusive to a Super-diffusive Dynamics Near a Biological Surface

TL;DR

This study models particle diffusion near biological surfaces, revealing a transition from sub-diffusive to super-diffusive behavior due to surface interactions, explaining complex water dynamics in biological environments.

Contribution

It provides a simple microscopic model explaining the transition from sub-diffusive to super-diffusive dynamics near biological surfaces.

Findings

Mean square displacement transitions from sub- to super-diffusive behavior.

Non-exponential decay of the self intermediate scattering function.

Power law behavior observed at intermediate times.

Abstract

Diffusion of a tagged particle near a constraining biological surface is examined numerically by modeling the surface-water interaction by an effective potential. The effective potential is assumed to be given by an asymmetric double well constrained by a repulsive surface towards $r=0$ and unbound at large distances. The time and space dependent probability distribution $P(r,t)$ of the underlying Smoluchowski equation is solved by using Crank-Nicholson method. The mean square displacement shows a transition from sub-diffusive (exponent $\alpha \sim$ 0.43) to a super-diffusive (exponent $\alpha \sim$ 1.75) behavior with time and ultimately to a diffusive dynamics. The decay of self intermediate scattering function ($F_{s}(k,t)$) is non-exponential in general and shows a power law behavior at the intermediate time. Such features have been observed in several recent computer simulation studies on dynamics of water in protein and micellar hydration shell. The present analysis provides a simple microscopic explanation for the transition from the sub-diffusivity and super-diffusivity. {\em The super-diffusive behavior is due to escape from the well near the surface and the sub-diffusive behavior is due to return of quasi-free molecules to form the bound state again, after the initial escape}