In Chapter 5 we demonstrated that in the case of the Lennard-Jones fluid, the viscosity, pressure and energy exponents are not fixed values. They depend on state point, namely, the temperature and density. We gave the results of simulations for the exponents varying with temperature and density, and we also found that the relationship can be expressed easily by a linear function of both tempera...

Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered adsorption to monolayered adsorption at a critical incident speed. Employing the energy conservation law, we can explain the behavior of the ratio of the number of...

We propose and test a pair potential that is accurate at all relevant distances and simple enough for use in large-scale computer simulations. A combination of the Rydberg potential from spectroscopy and the London inverse-sixth-power energy, the proposed form fits spectroscopically determined potentials better than the Morse, Varnshi, and Hulburt-Hirschfelder potentials and much better than th...

We studied the possibility to approximate a Lennard-Jones interaction by a pairwise contact potential. First we used a Lennard-Jones potential to design off-lattice, protein-like heteropolymer sequences, whose lowest energy (native) conformations were then identified by molecular dynamics. Then we turned to investigate whether one can find a pairwise contact potential, whose ground states are t...

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...

Scattering in central attractive potentials is investigated systematically, in the limit of strong interaction, when large-angle scattering dominates. In particular, three important model interactions (Lennard-Jones, Yukawa, and exponential), which are qualitatively different from each other, are studied in detail. It is shown that for each of these interactions the dependence of the scattering...

By defining a spatially varying replica overlap parameter for a supercooled liquid referenced to an ensemble of fiducial liquid state configurations, we explicitly construct a constrained replica free energy functional that maps directly onto an Ising Hamiltonian with both random fields and random interactions whose statistics depend on the liquid structure. Renormalization group results for ra...

The glass transition is usually regarded as a kinetic phenomenon but it can be treated in a purely thermodynamic way when physical constraints, rather than lack of time, are applied to prevent a liquid from sampling its many glasses. Simulations of Lennard Jones fluids show that they can be made glassy at any density or temperature and that the glass transition is accompanied by a decrease in t...

A structural order parameter for disordered configurations is defined, based, not on local topologies, but the degree of restraint imposed each atom. This provides a clear distinction between strong liquid (SiO2) and fragile (a binary Lennard-Jones mixture) without reference to dynamics. Where exhibits an abrupt transition from unrestrained restrain below melting point, molten silica highly con...