| 초록 |
A new group-contribution model based on the modified double-lattice theory is developed and applied to describe vapor-liquid equilibria (VLE) of polymer solutions. The proposed model includes the combinatorial energy contribution that is responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, polar force and the specific energy contribution from hydrogen bonding. The interaction energy parameters are obtained by the pairs method [1] including Monte Carlo simulation technique with excluded volume constraint. In the pairs method, we do not simulate the whole molecule as in molecular dynamics or molecular mechanics, but only monomer segments interacting with solvent molecules. In general, those parameters are determined by fitting experimental data. Our results show that the specific interactions between the endgroup and the solvent molecule play an important role in determining phase behaviors of the given systems. |
