The influence of electronic polarizability of components on the electric field of an ionic micelle according to molecular simulation data

Abstract

Molecular dynamics simulation of a cationic micelle having a rigid hydrophobic core and mobile cationic head groups has been performed taking into account the electronic contribution into solution polarization. As compared with an analogous micelle previously considered with no regard to the polarization effects, the latter manifest themselves as a weaker structuring of micelle crown and greater concentrating of counterions in it. Analysis of the local electric potential has indicated that the discrepancy between the data of the continual and atomistic descriptions of water remains preserved. Thus, agreement between the theory and numerical experiment cannot be achieved when describing the local electric potential with no allowance for the local character of polarization.