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Free Volume Distribution in Polymer Liquid and Glass Evaluated by Molecular Dynamics Simulation

Published online by Cambridge University Press:  16 February 2011

R. J. Roe  and
D. Rigby
R. J. Roe
Affiliation:
Department of Materials Science and Engineering, University of Cincinnati, Cincinnati, OH 45221
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Abstract

Molecular dynamics simulation has been performed with dense systems of alkane-like chain molecules. Distribution of occupied and unoccupied space in the system was then evaluated by the technique of Voronoi tessellation of space and by enumeration of the cavities formed when hard spheres of diameter D were assumed placed on atomic centers. The distribution of cavity volumes is extremely broad and often exhibits a bimodal or trimodal character. These cavities change shape and size with time even at temperatures much below Tg.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 215: Symposium R2 – Structure, Relaxation and Physical Aging of Glassy Polymers , 1990 , 181
Copyright
Copyright © Materials Research Society 1991

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References

1. Doolittle, A. K., J. Appl. Phys. 22, 1471 (1971).CrossRefGoogle Scholar
2. Fox, T. G. and Flory, P. J., J. Appl. Phys. 21, 581 (1950).CrossRefGoogle Scholar
3. Simha, R. and Boyer, R. F., J. Chem. Phys. 37, 1003 (1962).Google Scholar
4. Struik, L. C. E., “Physical Aging in Amorphous Polymers and Other Materials”, Elsevier, New York, 1978.Google Scholar
5. Kovacs, A. J., Fortschr. Hochpolym.-Forsch. 3, 394 (1964).Google Scholar
6. Kobayashi, Y., Zheng, W., Meyer, E. F., McGervey, J. D., Jamieson, A. M., and Simha, R., Macromolecules 22, 2302 (1989).CrossRefGoogle Scholar
7. Yu, W. C., Sung, C. S. P., and Robertson, R. E., Macromolecules 21, 355 (1988); 21, 365 (1988).Google Scholar
8. Victor, J. G. and Torkelson, J. M., Macromolecules 20, 2241 (1987); 20, 2951 (1987); 21, 3490 (1988).CrossRefGoogle Scholar
9. Rigby, R. and Roe, R. J., (a) J. Chem. Phys. 87, 7285 (1987); (b) J. Chem. Phys. 89, 5280 (1988); (c) Macromolecules 22, 2259 (1989); (d) in “Computer Simulation of Polymers”, R. J. Roe Ed., Prentice Hall, 1990, p. 79.Google Scholar
10. Voronoi, G. F., Z. Reine Angew. Math. 134, 198 (1908).Google Scholar