| 초록 |
By combination of associated lattice cluster theory and Monte Carlo methods, a thermodynamic framework to predict the phase behavior of dendritic polymer solutions is suggested. Interaction energy parameters and coordination numbers are calculated by molecular simulation methods, without any experimental effort. With the calculated parameters, vapor-liquid equilibria of benzyl ether dendrimer/solvent systems are predicted by numerically integrated lattice cluster theory with specific interacting model. The simulation data gives energy distributions observed in general cases. The phase behavior predicted shows good agreement with experimental data. This approach provides an opportunity to test the LCT and Monte Carlo simulation for polymer molecules with structured monomers. The slight deviation from experimental data is due to unique coordination numbers |
