Literature data on the thermophysical properties of the Lennard-Jones fluid, which were
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …

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

We present results from large-scale molecular dynamics (MD) simulations of homogeneous
vapor-to-liquid nucleation. The simulations contain between 1× 10 9 and 8× 10 9 Lennard …

The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is
studied by molecular dynamics simulations. The gas and liquid densities in the coexisting …

The fractional Stokes–Einstein (FSE) relation,(D/T)∝ η− t⁠, is shown to well correlate the
molecular dynamics results of Meier et al [J. Chem. Phys. 121, 3671 (2004); Meier et al J …

The adsorption of pure carbon dioxide and methane, and their equimolar mixture were
explored in a model zeolite NaY by combining grand canonical Monte Carlo simulations and …

Thermodynamic cycles such as the organic Rankine cycle (ORC), heat pump cycles and
refrigeration cycles are flourishing in both industrial and domestic fields. As a carrier of …

One of the long standing challenges in molecular simulation is the description of interfaces.
On the molecular length scale, finite size effects significantly influence the properties of the …

We report values of the virial coefficients B n of the Lennard-Jones (LJ) model, as computed
by the Mayer Sampling Monte Carlo method. For n= 4 and 5, values are reported for 103 …

Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs
ensemble Monte Carlo (GEMC) method has been the most popular particle-based …