A Helmholtz energy functional for inhomogeneous fluid phases based on the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state is proposed. The model is supplemented with a capillary wave contribution to the surface tension to account for long-wavelength fluctuations of a vapor-liquid interface. The functional for the dispersive attraction is based on a nonloc...

A statistical associating fluid theory to model electrolyte fluids that explicitly accounts for solvent molecules by modeling water as a dipolar square-well associating fluid is presented. Specifically the statistical associating fluid theory for potentials of variable range (SAFT-VR) is combined with integral equation theory and the generalized mean spherical approximation using the nonprimiti...

Nitriles are strong polar compounds showing a highly non-ideal behavior, which makes them challenging systems from a modeling point of view; in spite of this, accurate predictions for the vapor-liquid equilibria of these systems are needed, as some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. This work...

Friction stir welding (FSW) is a recently developed solid-state joining process that uses a specially shaped rotating tool to produce lap or butt joints. At the National Research Council, an inter-institute collaboration was started in 2007 with the goal of exploiting the NDE expertise and applying it for the characterization of friction stir welds for various industrial applications. In partic...

The use of lignocellulosic biomass in the chemical industry can significantly contribute to respect various international agreements on climate change. One most promising platform molecules issued from hydrolysis is ?-valerolactone (GVL). GVL be upgraded valuable chemicals and produced by hydrogenation alkyl levulinates. Although these reactions are widely studied, seldom research focused solve...

A comprehensive model for simulation and optimization of industrial-scale splitting towers that is able to predict the yield hydrolysis bio-based triglyceride feedstocks presented in this work. This includes a variable glycerol equilibrium ratio, which function composition temperature calculated using polar version perturbed chain statistical association fluid theory (PC-SAFT), autocatalytic ef...

In this work, the soft statistical associating fluid theory (soft-SAFT) equation of state (EoS) has been used to provide an accurate thermodynamic characterization of the pyridinium-based family of ionic liquids (ILs) with the bis(trifluoromethylsulfonyl)imide anion [NTf(2)](-). On the basis of recent molecular simulation studies for this family, a simple molecular model was proposed within the...