The Gibbs ensemble algorithm is implemented to determine the vapour-liquid phase coexistence of a pure fluid interacting via a two-body Lennard-Jones + three-body Axilrod-Teller potential. The contribution of both two-body and three-body interactions are calculated exactly. The results are compared with both experiment and two-body only simulation data. The position of the vapour branch of the ...

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...

The virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. The intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. In this study, the second virial coefficients have been calculated for N2...

An analytical equation of state was applied to calculate the thermodynamic properties for argon.The equation of state is that of Song and Mason. It is based on a statistical-mechanical perturbationtheory of the hard convex bodies and can be written as fifth-order polynomial in the density. Thereexist three temperature-dependent parameters: the second virial coefficient, an effective molecularvo...

A model for soliton dynamics on a hydrogen-bond network in helical proteins is proposed. It employs in three dimensions the formalism of fully integrable Toda lattices which admits phonons as well as solitons along the hydrogen-bonds of the helices. A simulation of the three dimensional Toda lattice system shows that the solitons are spontaneously created and are stable and moving along the hel...

We study the Brownian dynamics of flexible and semiflexible polymer chains densely grafted on a flat substrate, upon rapid quenching of the system when the quality of solvent becomes poor and chains attempt collapse into a globular state. The collapse process of such a polymer brush differs from individual chains, both in its kinetics and its structural morphology. We find that the resulting co...

The pressure-induced frequency shift of the CH4 and N2 bands is interpreted by quantitatively attributing to attractive repulsive solvation mean-force variation using Lennard–Jones 6-12 potential perturbed hard-sphere fluid model.