Abstract:
shows the number density plots for the distribution of carbon dioxide at humps and wells corresponding to different mole fractions of methanol. The interface molecules are classified as in humps and in wells with respect to the average surface of the liquid. The position of the surface of the liquid was determined by averaging the z-coordinates of the molecules at the interface. In figure 3.1, the average surface of the liquid is at zero of distance and the liquid region left to the surface is taken as negative and the gas region at the right is considered as positive. The interface molecules were considered to be on the hump when the distance from the center of the liquid slab to these molecules is more than the distance to the average surface of the liquid. In contrast, the interfacial molecules on the well were those for which the distance from the center of the liquid slab is less than the corresponding distance to the average surface of the liquid. The number density of CO2 at humps and wells was obtained by moving the probe in the z-direction. The probe while moving counts the number of CO2 molecules in each segment. By repeating this procedure, the average number density profile of CO2 at humps and wells was determined
