COMPUTER MODELING OF POLYMERIC MATERIALS Sandia National Laboratories has developed a system for predicting macroscopic properties and miscibility characteristics of polymer liquids and polymer alloys from a knowledge of the molecular architecture of the polymer constituents. Predictions of equilibrium properties (solubility, adhesion, X-ray defraction, etc.) are made from PRISM theory developed and continually advanced at SNL, including proprietary dynamic codes run on SNL massively parallel computers with demonstrated calculations in the tereflop range. Important applications include: molecular design of new polymer alloys. Computer modeling of synthetic efforts to control polymer architecture through new metalloce catalysts. Developing polymer blends of commodity polymers (polyolefins). Modeling gas solubilities in polymers. Polymers near interfaces. Potential Benefits Sandia has the most current technology and the best understanding and experience in the application of PRISM to the development of polymers with significantly improved properties. While PRISM theory is commercially available, the effective and productive application of the theory and tools to reducing development time of polymer synthesis is enhanced through the utilization of Sandia's in-depth services, including the flexibility to tailor PRISM calculations to meet special customer needs. Demonstrated Achievements Successfully predicted the miscibility and phase behavior of a range of polyolefin blends. Successfully predicted the solubility and diffusion of gases in a range of polymers. Several major corporate research organizations are implementing the initial modeling software to develop advanced products. References Over 50 publications and 30 invited presentations at national meetings and universities on PRISM modeling and theory. 1992 R&D 100 Award for PRISM. 1996 DOE Basic Energy Sciences award for excellence in Materials Chemistry for PRISM theory. This proprietary Sandia capability may be applied to solve challenging problems in the field of polymer and other organic sciences. Sandia has the flexibility to form specific teams of technical experts from any or all of the above capabilities to focus expertise on specific technical challenges. We are interested in making this technology available to companies responsive to partnering with Sandia to develop near/term and/or future applications via licensing or cooperative development agreements. For further information, please respond by mail or fax to Joanne Trujillo no later than December 7, 1998 at: Sandia National Laboratories, MS 1380, P. O. Box 5800, Albuquerque, New Mexico 87185-1380. Fax: (505) 843-4163. Please indicate the date and title of this CBD notice. E-MAIL: Joanne Trujillo, jmtruji@sandia.gov. Posted 11/23/98 (W-SN274014).

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