molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

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...

The present study is a theoretical calculation for the effects of high pressure on thermodynamic properties GaN up to 40Gpa at room temperature. Volume compression ratio (V0/Vp), lattice constant (a) and elastic bulk modulus(B) have been established. Furthermore, frequencies disruptions function by analyzing phonon frequency spectrum (PFS) (0 K). entire calculations rely using two equation stat...

Atomistic simulations of nucleic acids are prohibitively expensive and, consequently, reduced models of these compounds are of great interest in the field. In this work, we propose a physics-based coarse-grained model of nucleic-acid bases in which each base is represented by several (3-5) interaction centers. van der Waals interactions are modeled by Lennard-Jones spheres with a 12-6 potential...