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Miscible Polymer Blends: Local interaction energy theories and simulations

Authors

  • Dr. Solomon H. Jacobson,

    1. Hoechst Celanese Research Division, 86 Morris Avenue, Summit, NJ 07901 (USA)
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    • Staff Scientist at Hoechst Celanese in the Advanced Computing Technologies section. Recent responsibilities include development and application of molecular modeling techniques to advanced materials research. He joined Hoechst Celanese in 1987. Prior to that time he was a consultant specializing in advanced materials research and computational chemistry. He also has worked for Xerox Corporation and Molecular Design Ltd., where he contributed to the development of computer-aided molecular design (CAMD). He has 14 publications related to computational chemistry, and has implemented predictive computational methods for several polymer research programs. Dr. Jacobson received his B.A. and M.A. degrees in chemistry from Brooklyn College, and the Ph.D. degree in Chemical Physics from Northwestern University.

  • Dr. Douglas J. Gordon,

    1. Hoechst Celanese Research Division, 86 Morris Avenue, Summit, NJ 07901 (USA)
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    • Senior Research Chemist at Hoechst Celanese in the Advanced Computing Technolgies section. Recent responsibilities include application of computer technologies to the molecular modeling of materials. Dr. Gordon has been with Hoechst Celanese since 1981. He has five publications in the area of computational chemistry. Dr. Gordon received the B.S. degree in chemistry and mathematics at the University of New Mexico, and a Ph.D. in Theoretical Inorgunic Chemistry from the University of Wisconsin, Madison.

  • Dr. Gregory V. Nelson,

    Corresponding author
    1. Hoechst Celanese Research Division, 86 Morris Avenue, Summit, NJ 07901 (USA)
    • Hoechst Celanese Research Division, 86 Morris Avenue, Summit, NJ 07901 (USA)
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    • Senior Research Associate at Hoechst Celanese and heads the Advanced Computing Technologies section. He is responsible for development of newer computing technologies applied to practical problems including molecular modeling, expert system development, visualization and parallel computing, and most recently, neural network analysis. Prior to coming to Hoechst Celanese he was Associate Professor of Chemistry at Drew University, Madison, New Jersey. He was guest professor at the University of Fribourg, Switzerland, from 1974–5. His 18 publications span the areas of spectroscopy, inorganic chemistry, quality improvement, research management, R & D computing, and chemical education. Dr. Nelson received his B.A. degree in chemistry and mathematics at St. Olaf College, Northfield, Minnesota, and a Ph.D. in inorganic chemistry from the University of California, Berkeley.

  • Prof. Anna Balazs

    1. Materials Science and Engineering Department, University of Pittsburgh, Pittsburgh,; PA 15261 (USA)
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    • Currently the Bicentennial Engineering Alumni Faculty Fellow and Assistant Professor in the Material Science Department at the University of Pittsburgh. She received her Ph.D. in Materials Science at Massachusetts Institute of Technology and was Research Associate in materials science in the Polymer Science and Engineering Department at the University of Massachusetts, Amherst. Her research involves using statistical mechanics and computer simulations to model polymeric systems. Her current research is focused on modeling the properties of polymer blends, the aggregation of associating polymers, and polymer–surface interactions.


  • [AMR117]

Abstract

Polymer blends of two components, in general, are not miscible. However, according to Karasz-MacKnight theory, intramolecular repulsion may outweigh intermolecular repulsion and cause two polymers to have a net interaction. Using a simple short chain molecular model incorporating both interand intramolecular interactions, estimates of net interaction energies for a series of polymeric imides, benzimidazoles and related high-performance polymers can be calculated and used to predict miscibility in excellent agreement with experimental results, thus providing a useful confirmation of theory and a focus for the direction of further experimental work.

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