by considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (spt)  based on the work of cavity formation and the interaction energy between molecules. at the critical temperature, the interfacial tension between coexi...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT)  based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...

A cluster is a group of identical molecules or atoms loosely bound by inter-atomic forces. The optimal geometry minimizes the potential energy — usually modelled as the Lennard-Jones potential — of the cluster. The minimization of the Lennard-Jones potential is a very difficult global optimization problem with extremely many local minima. In addition to cluster problems, the Lennard-Jones poten...

The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...

We have designed several schemes to reduce the number of parameters in the problem of minimizing the total energy of Lennard Jones clusters We will discuss our schemes development in three dimensions The value of our work lies in the simplicity with which it provides a new approach to problems involving huge Lennard Jones clusters

This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, time evolution following four quantities monitored up and down jumps in temperature: potential energy, virial, average squared force, Laplacian energy. Despite fact ...

Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...