Applying Association Theories to Polar Fluids

Nicolas von Solms, Michael L. Michelsen, Georgios M. Kontogeorgis
2004 Industrial & Engineering Chemistry Research  
The question of whether acetone can be treated as self-associating is considered. Motivations for considering ketones as self-associating are given, based partially on some of their purecomponent physical properties but especially on their phase behavior. It is shown that good vapor-liquid equilibria predictions can be obtained for the mixtures acetone-pentane and acetone-water by considering acetone as self-associating. The justification for this approach is the existence of a vast body of
more » ... rature and experience in the modeling of associating fluids. Thus, we are able to use existing tools, methods, and models to predict phase behavior in fluids with complex behavior (although traditionally considered nonassociating) without resorting to the development of new models and extra terms. Figure 4. Log of the association strength (∆ AB from eq 2, excluding the radial distribution function gij) as a function of reciprocal temperature for ethanol (solid line), 2-propanol (dotdashed line), acetone (dashed line), and methyl ethanoate (dotted line) in the temperature range 220-500 K.
doi:10.1021/ie034243m fatcat:w44htz2mirg3tbzhtrg5iiu2nq