Molecular Dynamics Simulation of Argon and Argon-Water Systems

A molecular dynamics model is created for argon near the critical point. As the temperature falls at a constant density less than critical, It is established that a drop of liquid argon forms in the gas environment. This drop is not spherical, but cylindrical. Liquid argon near the melting point (110 K, density 1.513 g/cm(3)) is also modeled. The values of the Voronoi polyhedra volumes (VPVs) around argon atoms are calculated and their distribution is plotted. The VPV values lie in the range of 34-55 angstrom(3), with an average value of 43.6 angstrom(3). Argon atoms with low VPV values tend to combine with one another and form branching clusters, as is typical of atoms with high VPV values. Clusters formed by atoms with high and low VPV values are inserted into one another. Issues related to the behavior of argon atoms in argon-water systems are also considered.