Hamad, E.Z., Mansoori, G.A. and Hall, K.R., 1988. Statistical mechanical test of MHEMHS model of the interaction third virial coefficients. Fluid Phase Equilibria, 43: 205-212. The proposed MHEMHS model for the interaction third virial coefficients by McGregor et al. is tested using statistical mechanical expressions for these coefficients. The reasons for its accuracy in different ranges of te...

to get a mole of a gas, it is necessary to calculate the intermolecular interaction. theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. the intermolecular potential energy surface in the mixtures of ch4-h2cogases from ab initio calculations has been explored. in ab initio calculations the basis setsuperposition error (...

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...

in this study for the first time a new description of compressibility factor is rendered based on the virial expansion. the compressibility factor as a function of m-factor is qualitatively and quantitatively expressed. at first, we present how may the third, fourth and higher order virial coefficients be logically ignored in order to simplify the virial equation. the results show, when the com...

Polyhedral oligomeric silsesquioxanes show promising applications as organic-inorganic nanocomposite building blocks that can be used, for example, to enhance the properties of polymeric materials. In this work radial distribution functions, potentials of mean force, and self-diffusion coefficients are obtained from molecular dynamics simulations for polyhedral oligomeric silsesquioxane (POSS) ...

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map the...

A molecular basis is presented for characterizing the osmotic second virial coefficient, B 22 , of dilute protein solutions, which provides a measure of the nature of protein—protein interactions and has been shown to be correlated with crystallization behavior. Experimental measurements of the second virial coefficient of lysozyme and bovine a-chymotrypsinogen A were performed by static light ...

a three-parameter cubic equation of state has been proposed for predicting pvt of pure refrigerantssuch as r236ea, r236fa, r245fa, r245ca, r218, r227ea, and r717, from freezing point up to critical pointtemperature and pressures up 650 atm. we explore the theory of the equation of state from the view pointof ihm–song–mason (ism) equation of state, which has been derived on the basis of statisti...

In this paper we present an investigation into the calculation of the Frank elastic constants of hard platelets via molecular simulation and virial expansion beyond second order. Monte Carlo simulations were carried out and director fluctuations measured as a function of wave vector k, giving the elastic constants through a fit in the low-k limit. Additionally, the virial expansion coefficients...