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Thermodynamical properties related to chemical potentials of chain molecules in solutions by computer simulation

par Okamoto, Hiroshi;Bellemans, André
Référence Journal of the Physical Society of Japan, 47, 3, page (955-959)
Publication Publié, 1979-09

Article révisé par les pairs

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Résumé :

In this work, thermodynamical properties related to chemical potentials of chain molecules in solutions are studied by computer simulation. The systems studied are 16-mer and 30-mer solutions in a tetrahedral lattice roughly ranged from 0 to 0.5 in concentrations and cover several solvent conditions. A considerable deviation is found between the classical Flory's expression for chemical potentials and the simulation results. On the other hand, the Miller- Guggenheim's gives a better approximation. A finite deviation is, however, remained. The deviation is larger for longer chain solutions and under poorer solvent conditions. A main cause of the deviation is that the theories do not take account of the non-uniformity of chain element distributions.