Direct calculation of interfacial properties of fluids close to the critical region by a molecular-based equation of state

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.…”

Using a New Proposed Influence Parameter of Gradient Theory for CH4/n-alkane Binary Systems: What Advances Can Be Achieved?

“…The optimum values of binary interaction coefficient are −0.0261 and 0.0307 for C 1 /nC 5 and C 1 /nC 6 , respectively. The AADs% of phase equilibrium are 3.31 and 0.77 for C 1 /nC 5 and C 1 /nC 6 systems, respectively.…”

“…The experimental [30,31] 5 and nC 6 are considered as reference fluids. For C 1 /nC 5 binary system, the AAD σ % of surface tension is 13.85 when gradient theory is used in combination with Eq.…”

“…According to the previous investigations, the preferential adsorption in the vapor-liquid interface depends on the size and interactions of the molecules; therefore, the models combining density (or volume) with the surface tension are more successful than the models utilizing only surface tension. The gradient theory of fluid interfaces [3][4][5] is one of the prediction models combining density (or volume) with the surface tension. The gradient theory has two inputs containing the Helmholtz free energy density and the influence parameter for the homogeneous and the inhomogeneous fluids, respectively.…”