Molecular dynamics simulations of AOT at isooctane/water interface

The all atom molecular dynamics method was used in the investigation of sodium bis(2-ethylhexyl)sulfosuccinate (AOT) at isooctane/water interface in order to get dynamic properties in detail. We used a simulation box enclosing 20 surfactant molecules, which the surfactant number was kept constant during the simulation. After reaching the thermodynamic equilibrium, it turned out that the alkyl chains of AOT molecules were dissolved well in the isooctane phase and the isooctane/water interface disappeared. We also carried out investigations of the effects of some additives (NaCl, CaCl2 and Na2SO4) on the dynamic properties for the system. Furthermore, the radial distribution function, mean squared displacement and concentration profiles of these systems were calculated.