Chapter 9
Concluding Remarks
This dissertation presents the development of molecular models to predict the
phase behavior and microstructure of bulk and inhomogeneous polymer systems.
Based on Wertheim’s perturbation theory (TPTl), the models expand the range of
concentrations, chain structure, and chemical nature of polymer systems over which
their thermodynamics and microstructure can be theoretically predicted with reason-
able accuracy.
For bulk polymeric systems, a new equation of state (EOS) called SAFT-D is
developed that predicts the phase behavior accurately over the whole range of polymer
concentrations. For long chain alkanes, the EOS gives better estimates of the liquid
densities, and critical points. The EOS improves the prediction of the phase behavior
of asymmetric mixtures of long and short chain alkanes in comparison to the previous
EOSs based on TPTl. The improvement is significant especially near the critical
region. However, SAFT-D is not able to model low molecular weight components
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