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.

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...

It is well known that the Landau theory of continuous phase transitions is a milestone in the process of the development of phase transition theories. Though it does not tally with the nature of phase transitions in the critical regions, the Landau theory as a phenomenological one has been very successful in many kinds of phase transitions such as the ferroelectric phase transitions, i.e. the v...

We consider recent applications of Wertheim’s first order perturbation theory (TPT1) to the description of the critical properties and the freezing transition of chain molecules. Firstly we consider an extension of TPT1 which allows one to describe the equation of state of atomistic molecular models which incorporate fine chemical details such as overlap between the sites, fixed bond angles and...