Integral equation theory of polymer melts and blends
- Sandia National Labs., Albuquerque, NM (United States)
- Univ. of New Mexico, Albuquerque, NM (United States)
In this U.S. DOE supported contract, a molecular modeling approach, based on RISM theory, is developed for polymer alloys. This polymer RISM or PRISM theory gives good agreement with computer simulations for the intermolecular radial distribution functions in athermal polymer blends over the complete composition range. Based on a Roational Isomeric State description of the intramolecular structure, we applied PRISM theory to model the intermolecular structure of athermal polyolefin mixtures. These athermal radial distribution functions were then used to estimate the free energy and miscibility behavior from a first order perturbation expansion about the athermal reference blend. In the case of the polyethylene/isotactic polypropylene blend, we find that the athermal mixture is miscible, but the polyethylene chains show a tendency to cluster at high concentrations of the polypropylene. When the attractive interactions are turned on, however, we find a strong tendency for phase separation in accordance with experiment.
- OSTI ID:
- 126842
- Report Number(s):
- CONF-950402--
- Country of Publication:
- United States
- Language:
- English
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