Molecular dynamics prediction of elastic and plastic deformation of semicrystalline polyethylene

International Journal for Multiscale Computational Engineering

Volumn 9, Issue 1, 2011, Pages 119-136

  Queyroy, Séverine ^a   Monasse, Bernard ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

Cavitation; Elastic deformation; Molecular dynamics; Plastic deformation; Polyethylene; Semicrystalline polymer; Void

Indexed keywords

CAVITATION; CHAINS; CRYSTALLINE MATERIALS; ELASTIC DEFORMATION; ELASTOPLASTICITY; PLASTIC DEFORMATION; POLYETHYLENES; POLYMERS; STRAIN RATE; TENSILE TESTING;

AMORPHOUS AND CRYSTALLINE PHASIS; ELASTIC AND PLASTIC DEFORMATION; ELASTIC-PLASTIC DEFORMATION; LARGE PLASTIC DEFORMATION; MOLECULAR DYNAMICS SIMULATIONS; SEMI-CRYSTALLINE POLYMER; SEMICRYSTALLINE POLYETHYLENES; VOID;

MOLECULAR DYNAMICS;

EID: 79959900482     PISSN: 15431649     EISSN: None     Source Type: Journal    
DOI: 10.1615/IntJMultCompEng.v9.i1.90     Document Type: Article

References (32)

1. Argon, A. S., Bartczak, Z., Cohen, R. E., Galeski, A., Lee, B. J., and Parks, D. M., Deformation Induced Texture Development in Polyethylene: Computer Simulation and Experiments, Ed. S. Fakirov, Oriented Polymer Materials, vol. 11, pp. 265-301, Huthig & Wepf Scientific Pub., Basel, Heidelberg, New York, 1996.
2. Balijepalli, S. and Rutledge, G. C., Conformational statistics of polymer chains in the interphase of semi-crystalline polymers, Comput. Theor. Polym. Sci., vol. 10, pp. 103-113, 2000.
3. B ́edoui, F., Diani, J., and R ́egnier, G., Micromechanical modeling of elastic properties in polyolefins, Polymer, vol. 45, pp. 2433-2442, 2004.
4. Brandrupt, J., Immergut, E. H., and Grulke, E. A., Polymer Handbook, 4th ed., Wiley, New York, 1999.
5. Brown, D. and Clarke, J. H. R., Molecular dynamics computer simulation of polymer fibre microstructure, J. Chem. Phys., vol. 84, pp. 2858-2865, 1986.
6. Bunn, C. W., The crystal structure of long-chain paraffin hydrocarbons, Trans. Faraday Soc., vol. 35, pp. 482-491, 1939.
7. Butler, M. F., Donald, A. M., and Ryan, A. J., Time resolved simultaneous small- and wide-angle X-ray scattering during polyethylene deformation: 1. Cold drawing of ethylene-alpha-olefin copolymers, Polymer, vol. 38, pp. 5521-5538, 1997.
8. Dehaudt, E., Fusion et cristallisation des paraffines et polyéthylénes, Prédiction par dynamique mol ́eculaire, Ecole Nationale Sup ́erieure des Mines de Paris, 2001.
9. Flory, P. J., On the morphology of the crystalline state in polymers, J. Am. Chem. Soc., vol. 84, pp. 2857-2867, 1962.
10. Flory, P. J., Statistical Mechanics of Chain Molecules, Interscience Publishers, John Wiley & Sons, 1969.
11. Flory, P. J., Yoon, D. Y., and Dill, K. A., The interphase in lamellar semicrystalline polymers, Macromolecules, vol. 17, pp. 862-868, 1984.
12. Geil, P. H., Polymer Single Crystals, Wiley Interscience, New York, 1964.
13. G'Sell, C. and Dahoun, A., Evolution of microstructure in semi-crystalline polymers under large plastic deformation, Mater. Sci. Eng., A, vol. 175, pp. 138-199, 1994.
14. G'Sell, C. and Jonas, J. J., Determination of the plastic behavior of solid polymers at constant true strain rate, J. Mater. Sci., pp. 583-591, 1979.
15. Guttman, C. M., DiMarzio, E. A., and Hoffman, J. D., Modeling the amorphous phase and the fold surface of a semicrystalline polymer-The Gambler's Ruin method, Polymer, vol. 22, pp. 1466-1479, 1981.
16. Hoffman, J. D. and Lauritzen, J. I., Crystallization of bulk polymers with chain folding: Theory of growth of lamellar spherulites, J. Res. Natl. Bur. Stand., vol. 65A, pp. 297-336, 1961.
17. Hoffman, J. D., Davis, G. T., and Lauritzen, J. I., Treatise on Solid State Chemistry, Ed. N.B. Hannay, pp. 497-614, Plenum Press, New York, -976.
18. HyperChem(TM) Professional 5.1, Hypercube, Inc., 1115 NW 4th Street, Gainesville, FL 32601, USA.
19. Karasawa, N., Dasgupta, S., and Goddard III W. A., Mechanical properties and force field for polyethylene crystal, J. Phys. Chem., vol. 95, pp. 2260-2272, 1991.
20. Lee, B., Parks, D., and Ahzi, S., Micromechanical modeling of large plastic deformation and texture evolution in semicrystalline polymers, J. Mech. Phys. Solids, vol. 41, pp. 1651-1687, 1993.
21. Marqusee, J. A. and Dill, K. A., Chain configurations in lamellar semicrystalline interphases, Macromolecules, vol. 19, pp. 2420-2426, 1986.
22. Mayo, S. L., Barry, B. D., Olafson, D., and Goddard III W. A., DREIDING: A generic force field for molecular simulations, J. Phys. Chem., vol. 94, pp. 8897-8909, 1990.
23. Meinel, G. and Peterlin, A., Plastic deformation of polyethylene II: Change of mechanical properties during drawing, J. Polym. Sci., vol. A2, no. 9, pp. 67-83, 1971.
24. Meyer, H. and M̈uller-Plathe, F., Formation of chain-folded structures in supercooled polymer melts examined by MD simulations, Macromolecules, vol. 35, pp. 1241-1252, 2002.
25. Michler, G. H. and Godehardt, R., Deformation mechanisms of semi-crystalline polymers on the submicron scale, Crys. Res. Technol., vol. 35, pp. 863-875, 2000.
26. Monasse, B. and Haudin, J. M., Growth transition and morphology change in polypropylene, Coll. Polym. Sci., vol. 263, no. 10, pp. 822-831, 1985.
27. Muthukumar, M. and Welch, P., Modeling polymer crystallization from solutions, Polymer, vol. 41, pp. 8833-8837, 2000.
28. Scḧurmann, B. L., Niebergall, U., Severin, N., Burger, Ch., Stocker, W., and Rabe, J. P., Polyethylene (PEHD)/polypropylene (iPP) blends: Mechanical properties, structure and morphology, Polymer, vol. 39, pp. 5283-8291, 1998.
29. Smith, W. and Forester, T. R., DL POLY: Molecular simulation routines, The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory, Daresbury, Warrington, 1996.
30. Weynant, E., Haudin, J. M., and G'Sell, C., In-situ observation of the spherulite deformation in polybutene-1 (Modification I), J. Mater. Sci., vol. 15, pp. 2677-2692, 1980.
31. Wunderlich, B., Macromolecular Physics, Volume I: Crystal Structure, Morphology, Defects, Academic Press, New York, 1973.
32. Yoon, D. Y. and Flory, P. J., Small-angle neutron scattering by semicrystalline polyethylene, Polymer, vol. 18, pp. 509-513, 1977.