Constant-volume and constant-pressure Monte Carlo simulation of crystalline polyethylene

Journal of Computer-Aided Materials Design

Volumn 4, Issue 1, 1997, Pages 9-18

  Martonak R ^a,b,c   Paul, W ^a   Binder, K ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^c SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

Elastic constants; Monte Carlo methods; Polyethylene; Polymer crystals; Thermal expansion

Indexed keywords

EID: 2342626537     PISSN: 09281045     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008605617551     Document Type: Article

References (17)

1. Sumpter, B.G., Noid, D.W., Liang, G.L. and Wunderlich, B., In Monnerie, L. and Suter, U.W. (Eds.) Atomistic Modeling of Physical Properties, Advances in Polymer Science, Vol. 116, Springer, Berlin, Germany, 1994, pp. 27-72.
2. Lacks, D.J. and Rutledge, G.C., J. Phys. Chem., 98 (1994) 1222.
3. Ryckaert, J.P. and Klein, M.L., J. Chem. Phys., 85 (1986) 1613.
4. Gusev, A.A., Zehnder, M.M. and Suter, U.W., In Mattice, W.L. (Ed.) Molecular Modeling of Polymers, ACS Short Courses, 1996.
5. a. Yamamoto, T., J. Chem. Phys., 82 (1985) 3790.
6. b. Yamamoto, T., J. Chem. Phys., 89 (1988) 2356.
7. Martoňák, R., Paul, W. and Binder, K., Comput. Phys. Commun., 99 (1996) 2.
8. Wunderlich, B., Möller, M., Grebowicz, J. and Baur, H., Conformational Motion and Disorder in Low and High Molecular Mass Crystals, Advances in Polymer Science, Vol. 87, Springer, Berlin, Germany, 1988.
9. Sorensen, R.A., Liau, W.B., Kesner, L. and Boyd, R.H., Macromolecules, 21 (1988) 200.
10. Allen, M.P. and Tildesley, D.J., Computer Simulation of Liquids, Clarendon Press, Oxford, U.K., 1990.
11. Gusev, A.A., Zehnder, M.M. and Suter, U.W., Phys. Rev., B54 (1996) 1.
12. Parrinello, M. and Rahman, A., J. Chem. Phys., 76 (1982) 2662.
13. Ryckaert, J.P., In Binder, K. and Ciccotti, G. (Eds.) Monte Carlo and Molecular Dynamics of Condensed Matter Systems, SIF, Bologna, Italy, 1996, pp. 725-746.
14. Wunderlich, B., Macromolecular Physics, Vol. I, Academic Press, New York, NY, U.S.A., 1973.
15. Tadokoro, H., Structure of Crystalline Polymers, Wiley, New York, NY, U.S.A., 1979.
16. Yemni, T. and McCullough, R.L., J. Polym. Sci. Polym. Phys., 11 (1973) 1385.
17. Kobayashi, M. and Tadokoro, H., Macromolecules, 8 (1975) 897.