Molecular dynamics simulations of athermal polymer blends: Finite system size considerations
- Department of Materials and Metallurgical Engineering, 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 binary, athermal blends of chains consisting of 50 tangent sites were carried out over a range of compositions at liquidlike packing fractions. The sites interact with repulsive Lennard-Jones potentials and have effective hard sphere diameters of approximately 1.0 and 1.2 for the two site types. The intrachain and interchain correlation functions were found and, except for the single component systems, the interchain correlations were seen to be strongly dependent on system size. Trivial, long range correlations due to the finite system size can be approximated from simple physical arguments, and the coarse, interchain, radial distribution functions can be ``corrected`` for these effects. The resulting correlation functions are seen to behave at large separation as would be expected of interchain radial distribution functions in an infinite sized system, permitting meaningful comparisons with the predictions of liquid state theory. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- Research Organization:
- Sandia National Laboratory
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 69056
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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