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

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

2002-12-24

arxiv.org/abs/cond-mat/0212581v1

Physics

Condensed Matter

Soft Condensed Matter

5 pages including 5 figures and 1 table. Submitted to PhysChemComm

Scientific paper

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}

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