The Self Diffusion Coefficients of Argon, Neon, Nitrogen, Oxygen, Carbon-Dioxide and Methane.

A Helmholtz energy functional based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State is proposed. A weighted density approximation is used to develop two variants of dispersion functionals. We conduct molecular simulations (Monte Carlo) in order to assess both models. The structure of thin liquid adsorbed layers of a few molecular diameters thickness are shown to be particularly meaningful to detect deficiencies of Helmholtz energy functionals and thus discriminate between models. We further compare the model to experimental data of interfacial tensions for pure components and for binary mixtures exhibiting vapor–liquid equilibria and liquid–liquid equilibria. The proposed Helmholtz energy functional is in good agreement with experimental data of pure (organic) substances and mixtures and compares well with molecular simulation data of fluids adsorbing at solid interfaces.

Classical Density Functional Theory for Liquid–Fluid Interfaces and Confined Systems: A Functional for the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is ...

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

The influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of six binary Lennard-Jones (LJ) mixtures was studied by molecular dynamics (MD) simulat...

/pdf/influence-of-dispersive-long-range-interactions-on-se56q8vbb0.pdf

Influence of Dispersive Long-range Interactions on Properties of Vapour–liquid Equilibria and Interfaces of Binary Lennard-Jones Mixtures

Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated and shifted mixtures were investigated with molecular dynamics simulations, density gradient theory, and conformal solution theory at constant liquid phase composition and temperature. The results elucidate the influence of the liquid phase interactions on the interfacial properties (surface tension, surface excess, interfacial thickness, and enrichment). The studied mixtures differ in the ratios of the dispersion energies of the two components ɛ_{2}/ɛ_{1} and the binary interaction parameter ξ. By varying ξ and ɛ_{2}/ɛ_{1}, a variety of types of phase behavior is covered by this paper. The dependence of the interfacial properties on the variables ξ and ɛ_{2}/ɛ_{1} reveals regularities that can be explained by conformal solution theory of the liquid phase. It is thereby shown that the interfacial properties of the mixtures are dominated by the mean liquid phase interactions whereas the vapor phase has only a minor influence.

/pdf/molecular-interactions-at-vapor-liquid-interfaces-binary-488o2k918d.pdf

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids.

We present an approach to calculate interfacial resistivities against mass and heat transfer at a vapor–liquid interface. Classical density functional theory is combined with the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state to calculate continuous density profiles and (partial molar) enthalpy profiles across the interface. We follow the approach of Glavatskiy and Bedeaux [Glavatskiy, K.; Bedeaux, D. J. Chem. Phys. 2010, 133, 144709] where the resistivity for heat and mass transport and the coupled resistivities of an interface are obtained by integrating over local resistivities across an interface. This formalism is applied to pure component systems and to binary mixtures. We compare our results to previously published results from nonequilibrium molecular dynamic (NEMD) simulations for argon and n-octane. Two constant parameters have to be adjusted to NEMD simulations for each local resistivity profile. Very good agreement was found for both pure component systems. Th...

Analysis of Interfacial Transport Resistivities of Pure Components and Mixtures Based on Density Functional Theory

A density functional theory based on the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) is extended to mixtures. The Helmholtz energy functional is suitable for inhomogeneous fluid phases and is here applied to vapor–liquid systems. The attractive branch of the van der Waals attractions are treated with a perturbation theory of first order in a nonmean field approach. The radial distribution function is considered in the Percus–Yevick closure for chain fluids with a three-fluid theory approach. This perturbation term is brought to consistency with the PCP-SAFT equation of state using the approach of Gloor et al. [Gloor, G. J.; Jackson, G.; Blas, F. J.; del Rio, E. M.; de Miguel, E. J. Chem. Phys. 2004, 121, 12740]. The approach is applied to vapor–liquid interfaces of mixtures and the resulting surface tension is compared to experimental data. Binary mixtures with two subcritical components as well as mixtures with one species above its critical point, for the considered temperature...

A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Abstract PUMA, antiProton Unstable Matter Annihilation, is a nuclear-physics experiment at CERN aiming at probing the surface properties of stable and rare isotopes by use of low-energy antiprotons. Low-energy antiprotons offer a very unique sensitivity to the neutron and proton densities at the annihilation site, i.e. in the tail of the nuclear density. Today, no facility provides a collider of low-energy radioactive ions and low-energy antiprotons: while not being a collider experiment, PUMA aims at transporting one billion antiprotons from ELENA, the Extra-Low-ENergy Antiproton ring, to ISOLDE, the rare-isotope beam facility of CERN. PUMA will enable the capture of low-energy antiprotons by short-lived nuclei and the measurement of the emitted radiations. In this way, PUMA will give access to the so-far largely unexplored isospin composition of the nuclear-radial-density tail of radioactive nuclei. The motivations, concept and current status of the PUMA experiment are presented. 

/pdf/puma-antiproton-unstable-matter-annihilation-1f1biesl.pdf

PUMA, antiProton unstable matter annihilation

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Analysis of Interfacial Transport Resistivities of Pure Components and Mixtures Based on Density Functional Theory

A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

PUMA, antiProton unstable matter annihilation