An accurate prediction of phase behavior at conditions far and close to criticality cannot be accomplished by mean-field based theories that do not incorporate long-range density fluctuations. A treatment based on renormalization-group (RG) theory as developed by White and co-workers has proven to be very successful in improving the predictions of the critical region with different equations of...

the compressibility factor of nonassociated chain molecules composed of hard convex core yukawa segments was derived with saft-vr and an extension of the barker-henderson perturbation theory for convex bodies. the temperature-dependent chain and dispersion compressibility factors were derived using the yukawa potential. the effects of temperature, packing fraction, and segment number on the com...

Molecular dynamics (MD) simulations of direct and derivative thermodynamic properties of the Mie n-6 fluid (n=8, 10, and 12) have been performed for liquid to supercritical states. Using the results, an in depth test of the monomer-monomer interaction estimation of a recently derived statistical associating fluid theory of variable range (SAFT-VR) equation of state [Lafitte et al., J. Chem. Phy...

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. The present paper describes two major software enhancements to TDE: (1) generation of equation of state (EOS) representations on demand and (2) establishment of a dynamically updated experimental data resource for use in the critical evaluation pr...

Molecular dynamics (MD) simulations are performed to study the sorption and transport properties of CH4 CO2 in amorphous polyethylene at temperatures from 350 600 K pressures up 500 bar. The uptake by generally increased with increasing pressure decreasing temperature. However, high pressures, for example, methane increases self-diffusion coefficients carbon dioxide increase pressure. These res...

This study proposes a simple correlation for approximating hydrogen solubility in biomaterials as function of pressure and temperature. The pre-exponential term the proposed model linearly relates to pressure, whereas exponential is merely differential evolution (DE) optimization algorithm helps adjust three unknown coefficients correlation. estimates 134 literature data points with an excellen...