Abstract
A method of calculating interaction parameters used in
phaseequilibrium calculations has been extended for predicting
solventactivities of polymer solutions. A pair of interaction
parameters aredetermined by calculating interaction energies
between all pairs ofmolecules in the solution of interest with a
molecular mechanicsmethod called the Consistent Force Field (CFF).
The conformationalspace of a pair of molecules is sampled with a
Monte Carlo algorithmfollowed by energy minimizations. The method
is used to calculatesolvent activities for the
diethylketone/polypropylene system, givingresults in good
agreement with experimental values. Furthermore,solvent activities
are predicted for the diethylketone/polyethylenesystem for which
no experimental data are available. The method isfully predictive,
as no fitting to experimental phase-equilibrium datais carried out.
| Original language | English |
|---|---|
| Journal | Computational and Theoretical Polymer Science |
| Volume | 8 |
| Pages (from-to) | 75-81 |
| Publication status | Published - 1998 |