Theoretical treatment of the thermophysical properties of fluids containing chain-like molecules. Final technical report, June 1, 1994--May 31, 1997

The author has been engaged in a research program aimed at enhancing the understanding of the thermo-physical properties of fluids containing long, flexible, chain-like molecules. She has been working on four main fronts: (1) the development of an equation of state that is capable of predicting the experimentally observed thermodynamic properties, including phase equilibria, of fluids containing chain-like molecules ranging in length from alkanes to polymers; (2) computer simulation studies of the transport properties of chain fluids, with special focus on the role played by entanglements in the dynamical properties of polymer melts, (3) computer simulation studies and theoretical treatment of the static and dynamic properties of polymer networks and gels, and (4) computer simulation studies of the permeation of penetrants in polymer membranes. The theories resulting from this research could eventually serve as the foundation upon which to build correlations of petroleum and natural gas, as well as of polymer solutions, melts, blends, networks, and gels. In this progress report the author summarizes work accomplished under DOE sponsorship of the period December 1993 to December 1996. In section 2, she summarizes the stated objectives of their previous (1993) proposal, indicating which work has been accomplished, which work is continuing, and which work has been discontinued. In section 3, she summarizes the three new objectives that were added after December 1993. In section 4, she provides a detailed description of the work accomplished, omitting those descriptions that appear in the accompanying proposal. In section 5, she describes their human resource development efforts. Finally, in section 6 she lists the publications resulting from this work. Abstracts of these papers are presented in the appendix