Bulk and interfacial properties of chain fluidsa molecular modelling approach

Resumen

This work concerns the development of tools from molecular modelling, specifically Statistical Associating Fluid Theory (SAFT) and molecular simulation (both Monte Carlo and molecular dynamics), and their application in the modern molecular thermodynamics area. These tools have been used to study the behaviour of bulk properties of fluid systems at thermodynamic equilibrium, mainly vapour-liquid equilibria, but also liquid-liquid coexistence and critical behaviour. Properties of planar interfaces from a SAFT together with a density gradient approach are also subject of this work. The real systems treated include pure n-alkanes, 1-alkanols, n-perfluoroalkanes, hydrogen, oxygen, xenon, carbon dioxide and a number of mixtures of them. The thesis report contains an extended abstract.