Theoretical treatment of the bulk and surface properties of fluids containing long, flexible molecules.

摘要

Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC)