On the estimation of water pure compound parameters in association theories

Andreas Grenner (1) , Georgios M. Kontogeorgis (1) , Michael L. Michelsen (2) , Georgios K. Folas (1)

1 Centre for Phase Equilibria and Separation Processes (IVC-SEP), Department of Chemical Engineering
2 Centre for Phase Equilibria and Separation Processes (IVC-SEP)

Determination of the appropriate number of association sites and estimation of parameters for association (SAFT-type) theories is not a trivial matter. Building further on a recently published manuscript by Clark et al. [1], this work investigates aspects in parameter estimation for water using two different association theories. Their performance for various properties as well as against the results presented by Clark et al. [1] is demonstrated.

Mots clés: Physical Sciences

Andreas Grenner, Georgios M. Kontogeorgis, Michael L. Michelsen, Georgios K. Folas. On the estimation of water pure compound parameters in association theories. Molecular Physics, 2007, 105 (13-14), pp.1797-1801. ⟨10.1080/00268970701416597⟩. ⟨hal-00513102⟩