Polyethylene is the most popular man-made polymer. One way of making polyethylene consists in producing the polymer in the form of grains suspended by a gas flow of olefins (monomers), nitrogen and other hydrocarbons (alkanes). Industrials want to know the solubility of the monomers in the polyethylene grains, as the rate of the polymerization reaction is a direct function of this solubility. T...

A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)...

A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactio...

The SAFT-VR DFT Helmholtz free energy functional developed by Gloor et al., [J. Chem. Phys. 121, 12740 (2004)] is revisited and generalised to treat mixtures. The functional, which is based on the statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) for homogeneous fluids, is constructed by partitioning the free energy density into a reference term (which i...

We develop a classical density functional for water which combines the White Bear fundamentalmeasure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures, and is computationally efficient,...

We report on (to our knowledge) the first remote contactless photoacoustic imaging with short excitation pulses on semitransparent solid polymer samples for material inspection. In this work solid semitransparent samples are excited with pulses from a short pulse laser. The local absorption of the electromagnetic radiation leads to generation of broadband ultrasonic waves. Ultrasonic waves arri...