Vapor–liquid interfacial tension of square-well ~SW! fluids is calculated using three different methods viz., molecular dynamics ~MD! with collision-based virial evaluation, Monte Carlo with virial computed by volume perturbation, and Binder’s density-distribution method in conjunction with grand-canonical transition-matrix Monte Carlo ~GC-TMMC!. Three values of the SW attractive well range par...

In this work, the solubilities of pharmaceutical cocrystals in solvent/anti-solvent systems were predicted using PC-SAFT in order to increase the efficiency of cocrystal formation processes. Modeling results and experimental data were compared for the cocrystal system nicotinamide/succinic acid (2:1) in the solvent/anti-solvent mixtures ethanol/water, ethanol/acetonitrile and ethanol/ethyl acet...

Because of the need of rapid detection of internal defects and embedded object in concrete structures, a ultrasonic detecting method with linear array transducers is presented here, which is the high-resolution and efficient imaging technique for concrete materials by combining with synthetic aperture focusing technique (SAFT). At first, simulation data of array detection are processed to be am...

Developing a modeling method for determining the solubilities of metal complexes in supercritical CO2 is crucial designing an effective CO2-based deposition technique. This study aimed to model solubility ferrocene, typical precursor metallic iron, CO2, which was achieved using perturbed-chain statistical associating fluid theory (PC-SAFT) conjunction with experimental data organic solvents. Pu...

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...