CHAPTER 16. SAFT and Molecular Simulation Techniques: Application to Determination of Volumetric Excess Properties

Abstract

The theoretical estimation of excess properties of complex fluid mixtures has attracted considerable interest. The existence of very large experimental databases of excess properties has promoted the development of countless models aimed at estimating and predicting properties. Leaving aside correlation equations and empirical approaches, many thermodynamic models, equations of state, and fluid theories have been extensively applied to estimation of excess properties, in an attempt to identify the relationship between experimental trends and the characteristic molecular features of the fluids. Unfortunately, most approaches lack generality, effectiveness, or both, and excess property estimation is still a difficult challenge. In this chapter, the application of two of the nowadays most widely used fluid theories to this objective, namely SAFT molecular equations of state (EoS) and molecular simulation (MS) techniques, is reviewed.