An accurate characterization of complex fluid mixtures. A collaborative approach based on Molecular Simulations and the Statistical Associating Fluid Theory.

Abstract

A rational guide able to qualitatively predict the thermo-physical properties in terms of state variables ( temperature, pressure, composition) becomes relevant in various technological applications. As part of a global approach where theory and Molecular Simulations (MS) collaborate in characterizing phase and interface behaviors, it has been well established the need of a unequivocal guidance for estimating initial guesses of conditions able to generate stable MS experiments devoted to predict specific phenomena, where due to extreme conditions, experimental measurements have a limited capability to accurately predict all the properties of complex fluids. Molecular based Equation of State (EoS) models and MS provide key pieces of such an approach since, on the one hand, they are closely related in terms of the underlying molecular model the force potential field- and, on the other hand, they directly depend on the interactions exerted by unlike molecules, so we claim in this thesis that an approach based on Global Phase Diagrams (GDP) a parametric map where phase behaviors may be delimited in terms of molecular parameters- is useful to rationally guide molecular simulations.