On the microscopic behaviour of the vapour-liquid interface of methane-xenon mixture

Thermodynamics of liquid and fluid mixtures from the kinetic Monte Carlo viewpoint

“…Fig. 2 shows calculated values of the potential energy at 143.15 K together with lines plotted by eqn (22). As in the case of pressure in Fig.…”

“…A version of the grand canonical kMC method has also been proposed. [17][18][19] Recently, some attempts have been made to extend the kMC method to binary mixtures, [19][20][21][22] but these are not based on the original algorithm, 17 where a virtual cell containing one molecule at a given external potential was used to maintain the chemical potential in the simulation cell. This was the motivation for extending this simple and efficient algorithm to binary systems, which has not been done before.…”

“…2 Internal energy of the Ar-Kr liquid phase at 143.15 K along constant values of m 1 /(k B T). Black points denote simulation results and red lines are plotted by eqn (19), (20) and(22).…”