Molecular dynamics simulation of the water/1,2-dichloroethane interface

The interface between two immiscible liquids is a region with unique discon tinuous properties. Knowledge of the structure and dynamics of this region plays a fundamental role in understanding, from a molecular point of view, many interfacial processes like, for example, charge transfer between the t wo phases. This paper reports the results of a molecular dynamics simulatio n of the interface between water and 1,2-dichloroethane (DCE). It is shown that this interface is very sharp at the molecular level, without a mixed r egion, but broadened by interpenetrating waves of one liquid into the other . In addition, an estimate of the frequency of these interpenetrating waves and a study of the dynamics of the global interface are presented. It is c oncluded that this dynamics is somewhat regular and has a long correlation time. (C) 1999 Elsevier Science B.V. All rights reserved.