Mixtures of Lennard-Jones and Stockmayer molecules provide a convenient model system which can be used to study the effects of composition and polarity in polar/non-polar mixtures. The structure and phase behaviour of such mixtures are currently topics of great interest Eli. Since the Stockmayer potential, qSs, is obtained from the usual Lennard-Jones potential, ~buj, by the sole addition of a ...

We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour–liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. n-Alkanes are descri...

Model calculations of Langmuir monolayers: Pressure effects on tilting behavior of idealized amphiphiles" (1996). Model amphiphiles consisting of lines of Lennard-Jones ͑LJ͒ centers are investigated to determine the effect of pressure and molecular geometry on ground-state tilting behavior. Both the amphiphile length and the intramolecular distance between LJ centers is varied. The results give g...

Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within ±1%, can be easy implemented in practical situations. Some relevant examples are provided.

The Riesz potential f s ( r ) = − $f_s(r)=r^{-s}$ is known to be an important building block of many interactions, including Lennard-Jones–type potentials n , m LJ : a b $f_{n,m}^{\rm {LJ}}(r):=a r^{-n}-b r^{-m}$ > $n>m$ that are widely used in molecular simulations. In this paper, we investigate analytically and numerically the minimizers among three-dimensional lattices Lennard-Jones energies...

A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number ...

This paper introduces a general method for obtaining lower bounds for the total energy and the minimal inter-particle distance in optimal atom cluster problems with pair potential functions under weak general conditions on the pair potential. The bounds obtained are sharper than those previously known for both the Lennard-Jones potential and various Morse potentials. Statistics on the putative ...

Lennard-Jones parameters for use in combustion modeling, as transport parameters and in pressure-dependent rate-coefficient calculations as collision rate parameters, are calculated from accurate full-dimensional intermolecular potentials. Several first-principles theoretical methods are considered. In the simplest approach, the intermolecular potential is isotropically averaged and used to det...

Recently, the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into MgZn(2) phase crystals in lengthy molecular dynamics simulations. We present molecular dynamics simulations of a modified Kob-Andersen binary Lennard-Jones mixture that also crystallizes in lengthy simulations here, however, by forming pure fcc crystals of the majority component. The two findings mo...