Simultaneous prediction of phase equilibria, interfacial tension and concentration profiles

Interfacial tensions of systems comprising water, carbon dioxide and diluent gases at high pressures: Experimental measurements and modelling with SAFT-VR Mie and square-gradient theory

“…An overview of the published modelling studies for the systems of interest in this paper is presented in Table 1. Previous modelling studies of (H 2 O + CO 2 ) cover a wide range of pressures up to 60 MPa, within a more limited temperature range from 287 K to 398.15 K [14,25,26,[28][29][30][31][32][33][34][35][36], exempting the study of [28] in which the system was considered, but no results presented. These ranges of temperature and pressure cover both vapour-liquid equilibrium (VLE) and liquid-liquid equilibrium (LLE) between H 2 O and a compressed CO 2 -rich phase.…”

High-pressure densities and interfacial tensions of binary systems containing carbon dioxide+n-alkanes: (n-Dodecane, n-tridecane, n-tetradecane)

“…Invoking the SGT, the interfacial tension of a binary mixture, γ, is given by the following integral expression: [23][24][25][26][27][28][29][30][31][32][33][34][35]66,67]…”

“…On the other hand, theoretical descriptions of these mixtures have been made by employing Density Functional Theory (DFT) [13,14,22], Density Gradient Theory (DGT) or Square Gradient Theory (SGT) [23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38]. Furthermore, molecular simulations based either on Molecular Dynamics or Monte Carlo schemes have also been employed [19,30,31,39,40,41] to garner information on the interfacial properties of these systems.…”

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

“…At about the same time, Poser and Sanchez 27 combined a lattice theory with DGT to describe the interfacial tension of hydrocarbon mixtures and polymeric systems. Peters and collaborators have made extensive use of the density gradient approach with the PR EOS or with the Associating-Perturbed-Anisotropic-Chain Theory (APACT) to study binary and ternary mixtures of carbon dioxide + butane + decane 28,29 , water + benzene 30,31 , water + ethanol + hexane 31,32 , and gas condensates of n-alkane mixtures 33 . Similar studies with cubic EOSs have been made to describe the interfacial tension of a wide variety of mixtures including: light gases (carbon dioxide, nitrogen or methane) and hydrocarbons [34][35][36] ; refrigerants, nitrogen, argon, alkanes and carbon dioxide 37 ; and associating and non-associating mixtures 38,39 .…”