- 1:18 PM
663d

Application of the Trappe Force Field to the Prediction of Solubility Parameters and Miscibilities

J. Ilja Siepmann1, Neeraj Rai1, and Richard B. Ross2. (1) University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2) Corporate Research Materials Laboratory, 3M Company, 201-2E-23, 3M Center, St. Paul, MN 55144

This presentation will assess the accuracy of the TraPPE (transferable potentials for phase equilibria) force field for the prediction of solubility parameters for a wide range of organic solvents as function of temperature. Comparisons will be made to predictions based on other force fields and to experimental data. Furthermore, results for the relative miscibilities of monomers and oligomers in siloxane/urea polymer blends will be presented.