Molecular dynamics simulations of athermal polymer blends: Comparison with integral equation theory
- New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801 (United States)
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Molecular dynamics simulations of a binary, athermal blend of chains consisting of 50 sites were carried out over a range of compositions at an overall packing fraction of 0.465. The species in the blend interact with Lennard-Jones repulsive interactions chosen to give effective hard core diameters of 1.015 and 1.215 for the {ital A} and {ital B} sites, respectively. The intramolecular structure of the chains was seen to be weakly dependent on composition, with the mean-square end-to-end distance of the minority component at low volume fractions tending towards that of the host component. The three intermolecular radial distribution functions {ital g}{sub {ital AA}}({ital r}), {ital g}{sub {ital BB}}({ital r}), and {ital g}{sub {ital AB}}({ital r}) were observed to increase with increasing concentrations of the {ital A} chains. Polymer reference interaction site model (PRISM) calculations were performed on this same blend and very good agreement was found between the theory and the simulation over a range of compositions. Significant nonrandom mixing was observed from the molecular dynamics simulations on local length scales; PRISM theory was able to accurately predict these nonrandom local features in the packing. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 69057
- Journal Information:
- Journal of Chemical Physics, Vol. 103, Issue 3; Other Information: PBD: 15 Jul 1995
- Country of Publication:
- United States
- Language:
- English
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