Thermodynamical Properties Related to Chemical Potentials of Chain Molecules in Solutions by Computer Simulation

Abstract

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.