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...

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...

High-pressure phase equilibrium and volumetric properties of highly asymmetric mixtures related to reservoir fluids are critical the development high-pressure high-temperature (HPHT) reservoirs. However, there is a lack relevant data accurate modeling tools. In this work, we prepared pseudo-binary methane (CH4) + stock tank oil (STO) systematically measured their densities at temperatures from ...

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...

For non-destructive evaluation (NDE) of concrete, efficient and accurate imaging techniques are needed for a reliable evaluation of safety and serviceability of structures. Imaging of concrete structures is considered a very challenging task since it is a non-homogeneous material. In this paper, the acoustic (stress wave) technique was applied by using Ultrasonics and Synthetic Aperture Focusin...

We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on Helmholtz free-energy functional that consistent with perturbed-chain SAFT (PC-SAFT) equation state. This allows coarse-grained description solvent, an inhomogeneous density PC-SAFT segments. The solute, other hand, described in full detail by atomistic Lennard-Jones ...