Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory

On the behaviour of solutions of xenon in liquid cycloalkanes: Solubility of xenon in cyclopentane

“…The soft-SAFT approach is a modified version of the SAFT by Blas and Vega [11,12] to describe associating and non-associating chains. The reference system is the Lennard-Jones fluid, instead of the hard-sphere fluid, which allows simplifying the theory since the dispersive and repulsive terms are taken into account simultaneously.…”

“…There are in the literature a number of approaches to predict the thermodynamic properties of complex substances and their mixtures. In this work we focus on the use of a molecular-based formalism, the so-called soft-SAFT equation of state proposed by Blas and Vega [11,12]. We suggest the book of Sengers et al [13] for readers interested on the details of this and other molecular theories.…”

The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

“…Although Wertheim's formalism was originally conceived for hard chains it soon realized that it could also be applied to LJ chains 7,8,9,10,11,12,13 . It has been shown that Wertheim's TPT1 provides a good description of the thermodynamic properties of the LJ chains in the fluid phase (including the description of the vapor-liquid equilibria).…”

Using Molecular Modelling Tools to Understand the Thermodynamic Behaviour of Ionic Liquids

“…Hence, a combination of molecular simulations for transport properties together with equations of state or models for phase and solubility data remains an excellent alternative for a quick description of the selected ionic liquids. As an illustration of the capabilities of modelling tools for understanding ionic liquids we present in the next sections some examples concerning their characterization within two different and complementary approaches: (1) the soft-SAFT equation of state (Blas & Vega, 1997), used to predict the solubility of several compounds in different families of alkylimidazolium ionic liquids, as well as interfacial properties, and (2) classical molecular dynamic simulations, used to study transport properties like self-diffusion, viscosity and electrical conductivity of ionic liquids. These tools help in getting additional insights into the underlying mechanisms governing the behaviour of these systems, which is the basic knowledge needed for a rational design previous to their use.…”

“…The superscripts ref, chain, assoc and polar refer to the contributions from the reference term, the formation of the chain, the association, and the polar interactions, respectively, depending on the system under study. In soft-SAFT (Blas & Vega, 1997;Blas & Vega, 1998a;1998b;Pàmies & Vega, 2001) the reference term is a Lennard-Jones (LJ) spherical fluid (a "soft" reference fluid), which accounts for both, the repulsive and attractive interactions of the monomers forming the chain. For the case of mixtures, the same equation is used by applying the van der Waals one-fluid theory, with generalized Lorentz-Berthelot mixing rules:…”