(147c) Interfacial Tensions from SAFT: Connecting Equations of State to Molecular Simulations
AIChE Annual Meeting
2017
2017 Annual Meeting
Computational Molecular Science and Engineering Forum
Fundamental, Theory, and Model Development - In Honor of Keith Gubbins' 80th Birthday II (Invited Talks)
Monday, October 30, 2017 - 1:20pm to 1:45pm
A further theoretical framework is developed based on scaling arguments applied to the influence parameter of the van der Waals theory of inhomogeneous fluids. The molecular model stems from the application of the square gradient theory to the SAFT-γ Mie equation of state. The theory is validated against computer simulation results for homonuclear pearl-necklace linear chains made up to six Mie (λ-6) beads with repulsive exponents spanning λ = 8 to 44 by combining the theory with a corresponding states correlation to determine the intermolecular potential parameters. We show how this can be employed to provide a predictive tool to determine interfacial tensions for a wide range of molecules including hydrocarbons, fluorocarbons, polar molecules, among others. The proposed methodology is tested against comparable existing correlations in the literature, proving to be vastly superior, exhibiting an average absolute deviation of 2.2%