Microscopic calculation of the energetics of ions in polyethylene

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11467-11474

  Eilmes, A ^a,b   Munn, R W ^b   Gora A ^c  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

^c INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; CALCULATIONS; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); ELECTRIC FIELDS; ELECTRON ENERGY LEVELS; IONS; MOLECULES; MONTE CARLO METHODS; POLARIZATION;

AMORPHOUS POLYETHYLENE; POLARIZATION ENERGY; SUBMOLECULES;

POLYETHYLENES;

EID: 0344581782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1623182     Document Type: Article

References (16)

1. A. Eilmes, R. W. Munn, V. G. Mavrantzas, D. N. Theodorou, and A. Góra, J. Chem. Phys. 119, 11458 (2003), preceding paper.
2. R. W. Munn, J. Chem. Phys. 114, 5404 (2001).
3. V. G. Mavrantzas and D. N. Theodorou, Comput. Theor. Polym. Sci. 10, 1 (2000), and references therein.
4. C. J. F. Böttcher, Theory of Electric Polarization (Elsevier Scientific, Amsterdam, 1973), Vol. 1.
5. E. A. Silinsh, Organic Molecular Crystals: Their Electronic States (Springer, Berlin, 1980).
6. D. B. Knowles and R. W. Munn, J. Mater. Sci.: Mater. Electron. 5, 89 (1994).
7. A. Eilmes, Synth. Met. 109, 129 (2000).
8. A. Eilmes, Chem. Phys. Lett. 326, 580 (2000).
9. A. J. Stone, C. Hättig, G. Jansen, and J. G. Angyán, Mol. Phys. 89, 595 (1996).
10. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
11. V. G. Mavrantzas and D. N. Theodorou, Macromolecules 31, 6310 (1998).
12. G. Dlubek, H. M. Fretwell and M. A. Alam, Macromolecules 33, 187 (2000).
13. G. Dlubek, J. Stejny, Th. Lüpke, D. Bamford, K. Petters, Ch. Hübner, M. A. Alam, and M. J. Hill, J. Polym. Sci., Part B: Polym. Phys. 40, 65 (2002).
14. G. Dlubek, T. Lüpke, H. M. Fretwell, M. A. Alam, A. Wutzler, and H.-J. Radusch, Acta Polym. 49, 236 (1998).
15. E. Zervopoulou, V. G. Mavrantzas, and D. N. Theodorou, J. Chem. Phys. 115, 2860 (2001).
16. S. Balijepalli and G. C. Rutledge, Comput. Theor. Polym. Sci. 10, 103 (2000).