2002/12/24 by Arnab Mukherjee, Biman Bagchi, Mukherjee, Arnab +1
Physics and Astronomy · #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0212581
5 pages including 5 figures and 1 table. Submitted to PhysChemComm
arxiv created 2002/12/24 · arxiv updated 2009/11/30
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 α∼ 0.43) to a super-diffusive (exponent α∼ 1.75) behavior with time and ultimately to a diffusive dynamics. The decay of self intermediate scattering function (Fs(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