Alexander Breitholz and Wolfgang Arlt and Ki-Pung Yoo
Group Contribution Parameters for Nonrandom Lattice Fluid Equation of State involving COSMORS
7 - 10
2008
2
1
International Journal of Nuclear and Quantum Engineering
https://publications.waset.org/pdf/10466
https://publications.waset.org/vol/13
World Academy of Science, Engineering and Technology
Group contribution based models are widely used in
industrial applications for its convenience and flexibility. Although a
number of group contribution models have been proposed, there were
certain limitations inherent to those models. Models based on group
contribution excess Gibbs free energy are limited to low pressures and
models based on equation of state (EOS) cannot properly describe
highly nonideal mixtures including acids without introducing
additional modification such as chemical theory. In the present study
new a new approach derived from quantum chemistry have been used
to calculate necessary EOS group interaction parameters. The
COSMORS method, based on quantum mechanics, provides a
reliable tool for fluid phase thermodynamics. Benefits of the group
contribution EOS are the consistent extension to hydrogenbonded
mixtures and the capability to predict polymersolvent equilibria up to
high pressures. The authors are confident that with a sufficient
parameter matrix the performance of the lattice EOS can be improved
significantly.
Open Science Index 13, 2008