Thermodynamics and local structure of vinyl polymer melts
- Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
- Advanced Materials Laboratory, University of New Mexico, Albuquerque, New Mexico 87106 (United States)
Monte Carlo simulation results are reported for the site-site pair correlations and equation of state of model vinyl polymer melts. The molecules are freely jointed hard chains with a hard sphere side-group attached to every other backbone bead. The local structure and pressure are investigated as a function of the diameter of the side group for melt-like densities. The intramolecular correlation functions are well represented by a single chain model where excluded volume interactions are included for beads separated by four bonds or less and neglected otherwise. The intermolecular correlation functions show interesting packing effects. The side group shields the backbone beads from approaching each other, to a degree that increases with increasing diameter of the side group. The polymer reference interaction site model integral equation theory is in good agreement with the simulation results for the pair correlation functions. At fixed volume fraction, the pressure is found to be a non-monotonic function of the size of the side group. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- OSTI ID:
- 78676
- Journal Information:
- Journal of Chemical Physics, Vol. 103, Issue 6; Other Information: PBD: 8 Aug 1995
- Country of Publication:
- United States
- Language:
- English
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