We report Gibbs ensemble simulations of the coexistence region of the hard core two-Yukawa fluid with Yukawa parameters chosen to mimic the LennardJones fluid. The phase envelope of the Lennard-Jones fluid is found to be well approximated by that of the Yukawa fluid. The results suggest that theoretical approaches to the hard core two-Yukawa fluid (such as integral equations and perturbation th...

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 ...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

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 ...

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...

Analytic expressions were derived for the compressibility factor and residual internal energy of the square-well plus Sutherland fluid. In this derivation, we used the second order Barker-Henderson perturbation theory based on the macroscopic compressibility approximation together with an analytical expression for radial distribution function of the reference hard sphere fluid. These properties...

The operator Lry = / + Py, whose domain is determined in part by the Stieltjes integral boundary condition Jo dv{i)y{f) = 0, is studied in Xj¡($>, 1), 1 < p < oo. It is shown that Lp has a dense domain; hence there exists a dual operator L* operating on .£¡¡(0,1). After finding LJ we show that both L, and L¡¡ are Fredholm operators. This implies some elementary results concerning the spectrum a...

in this paper, a new model based on kinetic theory of gases and longitude oscillations of metallic nanocluster on single carbon nanotube (cnt) in addition to phononvibrations of cnt on substrate is presented to describe the growth mechanism of ultra-long cnt in chemical vapor deposition (cvd).interaction between cnt and catalyst is investigated by lennard-jones potential. simulations demonstrat...

using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...

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...