A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for determining virial coefficients from the measured volume-dependent asymptote of a certain structural function. By comparing the third virial coefficient B3 for a complex fl...

Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynamic equilibrium pressure, are reported and used to test a closed-virial equation-of-state. This latest equation, with no adjustable parameters except known virial coefficients, is comparable in accuracy both to Padé approximants, and to numerical parameterizations of MD data. There is no evidence o...

We study a binary mixture of long thin rodlike particles using an idealised model in which the rods have restricted orientations and the two types of rod differ only in length. Assuming a hard core potential the virial coefficients up to fourth order are calculated exactly. The free energy is minimized with respect to the orientational distribution functions to give the phase (isotropic or nema...

We examine the utility of the virial equation of state (VEOS) for the prediction of the solubility of hexane in supercritical carbon dioxide. We computed virial coefficients up to fourth-order for this mixture at 353.15 K, using Mayer-sampling Monte Carlo applied to established molecular models for carbon dioxide and hexane. At this temperature, neither the thirdnor fourth-order VEOS indicate t...

A supercritical fluid chromatograph has been designed and constructed to make physicochemical measurements, while retaining the capability to perform chemical analysis. The physicochemical measurements include diffusion coefficients, capacity ratios, partition coefficients, partial molar volumes, virial coefficients, solubilities, and molecular weight distributions of polymers. In this paper, t...

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...

an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...

We study whether dry merger-driven size growth of massive elliptical galaxies depends on their initial structural concentration, and analyse the validity of the homology hypothesis for virial mass determination in massive ellipticals grown by dry mergers. High-resolution simulations of a few realistic merger trees, starting with compact progenitors of different structural concentrations (Sérsic...