Chemistry Reference
In-Depth Information
Modeling of Polymer Phase Equilibria
Using Equations of State
Gabriele Sadowski
Abstract The most promising approach for the calculation of polymer phase
equilibria today is the use of equations of state that are based on perturbation
theories. These theories consider an appropriate reference system to describe the
repulsive interactions of the molecules, whereas van der Waals attractions or the
formation of hydrogen bonds are considered as perturbations of that reference
system. Moreover, the chain-like structure of polymer molecules is explicitly
taken into account. This work presents the basic ideas of these kinds of models. It
will be shown that they (in particular SAFT and PC-SAFT) are able to describe and
even to predict the phase behavior of polymer systems as functions of pressure,
temperature, polymer concentration, polymer molecular weight, and polydispersity
as well as
in case of copolymers
copolymer composition.
Keywords Copolymers
Equation of state
Modeling
Polymers
Solubility
Sorption
Thermodynamics
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 392
2 Equations of State . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 392
3 Estimation of Model Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 399
4 Modeling of Homopolymer Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401
5 Extension to Copolymers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 405
6 Accounting for the Influence of Polydispersity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408
7 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 414
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 416
