Supercritical fluid reactions for coal processing. Quarterly progress report, October 1, 1995--December 31, 1995

The goal of this work is to design benign solvent/cosolvent systems for reactions which will achieve optimum desulfurization and/or denitrogenation in the pre-treatment of coal or coal liquids. Supercritical fluids present excellent opportunities for the pre- treatment of coal, hence we shall utilize supercritical fluids (SCF) as a reaction medium. The specific objectives of this work are three fold. The first objective is the quantification of the intermolecular interactions affecting reaction transition states in SCF`s via kinetic measurements using well characterized Diels-Alder reactions. The second objective is the characterization of the thermodynamics of the reacting systems. From the thermodynamics of the reacting species detailed information about the transition state may be determined. The third objective is the development of molecular level mathematical models using the results from the first two objectives. The models shall be developed using both an equation of state approach and linear solvation energy relationships with solvatochromic parameters. During this quarter, the solubility of the nitrogen bearing dienophile 4-phenyl-1,2,4-triazoline-3,5-dione (PTAD) has been measured as a function of pressure at 40 C, with the exception of points at 2500 psig and 3000 psig. When collection of these last points has been accomplished, the collection of all preliminary data needed to begin kinetic studies of the Diels-Alder reaction between PTAD and anthracene at 40 C in supercritical CO{sub 2} will be complete