The objective of this project is to develop new models that will enhance the application range of group contribution approaches. Currently, we have two active projects in this area. The first is a PhD-level project whose objective is to develop a second-order model for estimation of liquid phase activity coefficients considering UNIFAC as the basic (first-order) model. The principal idea is that through the addition of a second-order term, some of the well-known limitations of the UNIFAC model can be overcome. Since the UNIFAC (first-order) groups are limited in terms of the molecular structural information they can provide, they are also limited to the contributions they can provide to the corresponding activity coefficient value of the molecule in a liquid mixture with other molecules. The second-order term, which is added to the original first order expression, has been derived through Taylor series expansion of the first-order model with respect to the group interaction parameters (second-order). The second project in this section deals with the development of a software library containing a large collection of activity coefficient models that can be used for various applications (in-house or external). Activity coefficient models suitable for mixtures with electrolyte systems are also being studied.
|Effective start/end date||01/05/1997 → …|