Showing papers by "Matthias Meyer published in 1988"

Computer modeling of a liquid-liquid interface

Abstract: Molecular dynamics method and Lennard‐Jones potential functions are employed to model liquid–liquid interfaces. The simulations are carried out in a range of temperature and pressure near the triple point. The investigated systems are symmetric and composed of two identical liquids L1 and L2. The interactions between the atoms of L1 and L2 are obtained from modified Lennard‐Jones potential functions where extra parameters are introduced to reduce the miscibility between the two liquids. The interfacial tensions and the miscibilities are varied by using different parameters. The interfaces thus obtained are stable on the time scale of the simulation as shown by the density and pressure profiles. This is also confirmed by a geometrical analysis performed in order to characterize the fluctuations of the interfaces. The calculation of the diffusion coefficients shows clearly an anisotropy of the diffusion process in the interfacial region.