Application of integral equation theory to polyolefin liquids and blends
The ability to model the packing of polymers in melts and blends is important in many polymer applications. One significant application is the development of new polymer blends. It would be exceedingly helpful to the materials chemist if molecular modeling could be employed to predict the thermodynamics and phase behavior of hypothetical polymer alloys before embarking on a time consuming and expensive synthesis program. The well known Flory-Huggins theory has been remarkably successful in describing many aspects of polymer mixing from a qualitative point of view. This theory is known, however, to suffer from several deficiencies which can be traceable to the fact that: (1) it is a lattice model requiring both monomer components to have the same volume; and (2) a mean field or random mixing approximation is made which effectively ignores chain connectivity. Because of these limitations the Flory-Huggins theory does not include packing effects and cannot be used to make quantitative molecular engineering calculations. Recently Curro and Schweizer developed a new approach for treating polymer liquids and mixtures which the authors call PRISM theory. This is an extension to polymers of the Reference Interaction Site Model (RISM Theory) developed by Chandler and Andersen to describe the statistical mechanics of small molecule liquids. The PRISM theory is a continuous space description of a polymer liquid, which includes chain connectivity and nonrandom mixing effects in a computationally tractable manner. The primary output from PRISM calculations is the average structure or packing of the amorphous liquid given by the radial distribution function denoted as g(r). This radial distribution function is employed to deduce thermodynamic or structural properties of interest. Here, the authors describe the theoretical approach and demonstrate its application to polyethylene, isotactic polypropylene, syndiotactic polypropylene, and polyisobutylene liquids and blends.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 633996
- Report Number(s):
- SAND--97-2905C; CONF-980314--; ON: DE98001384; BR: NN2690200
- Country of Publication:
- United States
- Language:
- English
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