We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...

We consider a classical dilute particle system in a large box with pairinteraction given by a Lennard-Jones-type potential. The inverse temperature is picked proportionally to the logarithm of the particle density. We identify the free energy per particle in terms of a variational formula and show that this formula exhibits a cascade of phase transitions as the temperature parameter ranges from...

Heterogeneous nucleation of vapor bubbles on a solid surface was simulated by the molecular dynamics method. Liquid argon between parallel solid surfaces was gradually expanded, until a stable vapor bubble was nucleated. Argon liquid was represented by Lennard-Jones molecules and each surface was represented by three layers of harmonic molecules with the constant temperature heat bath model usi...

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains some algorithmic details as well as the structures determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping str...

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains the main algorithmic details as well as the structure determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping ...

We recently discovered 5 new putative globally optimum configurations for Morse clusters at ρ = 8. This report contains some algorithmic details as well as the structures determined with our method. Methodology After the success obtained in solving minimum energy conformation problems for Lennard-Jones clusters (see [LS02] and [LS03]) we recently adapted our twophase monotonic basin-hopping str...

Using classical molecular dynamics simulations, we have studied thermal boundary conductance (TBC) between a single-walled carbon nanotube (SWNT) and surrounding Lennard-Jones (LJ) fluids. With an aim to identify a general model that explains the TBC for various surrounding materials, TBC was calculated for three different surrounding LJ fluids, hydrogen, nitrogen, and argon in supercritical ph...

Heterogeneous nucleation of a liquid droplet on a solid surface was simulated with the molecular dynamics method. Argon vapor was represented by 5,760 Lennard-Jones molecules and the solid surface was represented by one layer of 4,464 harmonic molecules with the constant temperature heat bath model using the phantom molecules. The potential parameter between a solid molecule and a vapor molecul...

hf level of ab initio calculations with basis-set 6-31g including full counterpoise correction hasbeen applied to compute the asphis potential with the ser and hisser potential with the asp inasphisser trimer. the potential energy surface has a minimum of -16.765 kcal/mol in r1=1.912nm and r2=2.719 nm. the optimum computed curves for two interactions were fitted withintermolecular pair potentia...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...