Molecular simulation of an aerosol OT reverse micelle: 2. Energy and kinetic characteristics

Abstract

The effect of the structure of a reverse micelle on the energy and kinetic characteristics of system components is studied via the molecular dynamics method with the use of the coarse-grain model of a surfactant ion. Partial energies are calculated and the behavior of the local electric potential is determined. It is shown that, despite a high ion concentration, the electric potential in the surface layer of a micelle behaves itself as in the surface layer of pure water. Coefficients of translational diffusion of the components are calculated on the basis of the Einstein relation for the dependence of rms displacement on time. Autocorrelation functions of the angular velocity of eigenvectors of water molecules are obtained.