Bulk And Interfacial Properties Of Chain Fluids Pamies

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5 σCH2 , compared to GEMC results reported by Martin and Siepmann [97] and to experimental data [107]. Densities are given in mol/L. . . . . 116 Optimized influence parameter for the compounds studied. . . . . . 125 Chapter 1 Introduction In day to day life, we intuitively know how the world works. There are very basic laws of physics that we instinctively understand showing everywhere: gravity makes things fall to the ground, pushing something makes it move, two things cannot occupy the same place at the same time.

C) Double bonding between molecules is not allowed. Figure taken from [9]. no site on a molecule can bond simultaneously two sites on another molecule. Lastly, no double bonding between two molecules is allowed. 1 schematically depicts these approximations. In the first-order theory of Wertheim, the angle between bonding sites is not defined. Only the distance from the centre of the repulsive core and the short-range interaction potential of the bonding site must be specified. This means that the properties of the fluid will be independent of the angle between sites.

A soft-SAFT approach Application of the soft-SAFT EOS model to the correlation and prediction of phaseequilibria properties is presented. The systems considered include pure and binary mixtures of chainlike molecules within the n-alkane, 1-alkanol and n-perfluoroalkane series, and light gases, such as carbon dioxide, xenon, oxygen and hydrogen. We checked the performance of soft-SAFT on the prediction of vapour-liquid equilibria and critical properties of pure n-alkanes and mixtures of short and long n-alkanes, the dependence of the critical properties of homopolymers on chain length, the solubility of gases in n-alkanes and n-perfluoroalkanes, and the modelling of carbon dioxide binary mixtures with n-alkanes and 1-alkanols.

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