The effect of surface concentration on the structure and dynamics of the 18-crown-6 molecule at the water carbon tetrachloride interface: A molecular dynamics simulation study

Abstract

A molecular dynamic simulation has been used to study the effect of surface concentration on the structural and dynamical properties for the 18-crown-6 molecule at the water-carbon tetrachloride liquid interface. Several surface concentrations, corresponding with a number of 18-crown-6 molecules of 5, 10, 15, 20, 25, and 30 per an area of 4.4 x 4.4 nm² , have been simulated at a temperature of 300 K and pressure of 1 atm. The simulations show that most of the 18-crown-6 molecules were adsorbed at the interface for all surface concentrations. Increasing the surface concentration affects the layered structure of water and the density distribution of the 18-crown-6 molecules at the interface. The lateral diffusion coefficient of the 18-crown-6 molecules in the interface plane decreases as the surface concentration increases.