This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …

Intermolecular potentials are considered which were suggested between 1903 and 1971.
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …

Traditionally, the determination of phase diagrams has followed the inductive paradigm,
where experimental observations provide the phase boundaries in more or less detail and …

A neon–neon interatomic potential energy curve was derived from quantum-mechanical ab
initio calculations using basis sets of up to t-aug-cc-pV6Z quality supplemented with bond …

High pressures play a more and more important role in modern technology. Examples are
the supercritical fluid extraction of medical drugs and dyes from biological material, the …

A new method is reported for developing accurate two-body interatomic potentials from
existing ab initio data. The method avoids the computational complexity of alternative …

Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical
regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric …

Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By
tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental …

The noble elements constitute the simplest group of atoms. At low temperatures or high
pressures, they freeze into the face-centered cubic (fcc) crystal structure (except helium) …

The role of interatomic interactions on the solid–liquid and vapor–liquid equilibria of neon is
investigated via molecular simulation using a combination of two-body ab initio, three-body …