Polymer thermodynamics: Leverage modeling results for industrial applications
May 10-15, 2015
Information on phase equilibria is indispensable for polymer-solvent processing applications. Because of the broad range of conditions and the large number of reactive components encountered in industrial applications there is often no access to the full scope of required experimental data. This fact underlines the importance of thermodynamic models which, with a limited amount of available information, can reliably predict thermodynamic properties of the systems of interest. The first part of this presentation reviews systematic improvements of the PC-SAFT equation of state which are results of cooperation with TU Dortmund (Prof. Sadowski). We will present the current capabilities of the developed approach to describe systems containing polyelectrolytes, polar and associating components. Additionally, it is discussed how a sustainable transfer and access to the gained Know-How was achieved. Examples will be given, how it was possible to contribute in solving problems regarding industrially relevant products and processes using this model. The second part of the presentation highlights the observed advantages on use of the COSMO-RS method to predict thermodynamic data for reactive species. Also a new workflow to model reactive multiphase mixtures is proposed. Finally, we will outline some aspects of our running thermodynamic methods development activities as well point out on current industrial requirements to polymer thermodynamics.
Yuri Orlov, "Polymer thermodynamics: Leverage modeling results for industrial applications" in "Polymer Reaction Engineering IX", E. Vivaldo-Lima, UNAM; J. Debling, BASF; F. Zaldo-Garcia, CP-COMEX; J. Tsavalas, Univ. of New Hampshire Eds, ECI Symposium Series, (2015). http://dc.engconfintl.org/polymer_rx_eng_IX/28