| dc.description.abstract | Developing reliable methods to predict the thermodynamic properties and phase behavior of complex fluids is essential for accurate process modeling. Specifically, process modeling of greener alternatives to traditional fluids is a high priority to address ever changing environmental concerns and new regulations. Complex fluorinated molecules, such as hydrofluoroethers, tend to possess highly desirable physical properties and have a wide range of possible environmental applications, including as greener refrigerants. While fluorinated molecules have been successfully modelled, current approaches are not extensive and focus heavily on simple molecules, leaving out a wide range of more complex fluorinated molecules and their mixtures. Similarly, fatty acid methyl esters and sulfur molecules have promising environmental applications, specifically in making greener fuel sources. In order to implement these fluids to lower pollution and greenhouse gas emissions, more must be known about their phase behavior and thermodynamic properties. The statistical associating fluid theory (SAFT) has been successful in predicting the phase behavior and thermodynamic properties of a wide range of fluids and their mixtures. The addition of a group contribution (GC) approach to SAFT for these systems, as proposed herein, has provided a set of transferable parameters that are able to model a wide range of molecules. Additionally, a simple analytical theory for the thermodynamic properties of multicomponent liquid mixtures in bulk and adsorbed in porous media is developed. The mixture is modeled by an n-component fluid of hard-sphere Morse (HSM) particles and the media is represented by the matrix of HSM obstacles randomly distributed in a configuration of HS fluid quenched at equilibrium. We combine scaled particle theory and the corresponding version of the second-order Barker-Henderson perturbation theory to describe the thermodynamics of confined systems. | |
