Thermal analysis via molecular dynamics simulation

Journal of Thermal Analysis

Volumn 46, Issue 3-4, 1996, Pages 853-869

  Kreitmeier, S N ^a   Liang, G L ^b   Noid, D W ^c   Sumpter, B G ^c  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c NONE

Author keywords

Anharmonicity; Computer simulations; Crystal; Gauche defects; Heat capacity; Molecular dynamics; Paraffin; Polyethylene; Thermal analysis

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CONFORMATIONS; CRYSTAL DEFECTS; CRYSTALS; MELTING; MOLECULAR DYNAMICS; PARAFFINS; POLYETHYLENES; QUANTUM THEORY; SPECIFIC HEAT; STRAIN;

ANHARMONICITY; CLASSICAL MECHANICAL CALCULATIONS; GAUCHE DEFECTS;

THERMOANALYSIS;

EID: 0030102473     PISSN: 03684466     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF01983606     Document Type: Article

References (38)

1. D. N. Theodorou and U. W. Suter, Macromolecules, 19 (1986) 139.
2. S. Kreitmeier, M. Wittkop and D. Göritz, J. Comp. Phys., 112 (1994) 267.
3. A. Baumgärtner, J. Chem. Phys., 73 (1980) 2819.
4. I. Carmesin and K. Kremer, Macromolecules, 21 (1988) 2819.
5. J. J. De Pablo, M. Laso and U. W. Suter, J. Chem. Phys., 96 (1992) 2395.
6. M. Wittkop, J.-U. Sommer, S. Kreitmeier and D. Göritz, Phys. Rev. E., 49 (1994) 5472.
7. A. Baumgärtner and K. Binder, J. Chem. Phys., 75 (1981) 2994.
8. M. Bishop, D. Ceperley, H. L. Frisch and M. H. Kalos, J. Chem. Phys., 72 (1980) 3228.
9. T. A. Kavassalis and P. R. Sundararajan, Macromolecules, 26 (1993) 4144.
10. D. Rigby and R. J. Roe, Macromolecules, 22 (1989) 2259.
11. D. W. Noid, B. G. Sumpter and B. Wunderlich, Macromolecules, 23 (1990) 664.
12. D. W. Noid, B. G. Sumpter and B. Wunderlich, Macromolecules, 24 (1991) 4184.
13. G. L. Liang, D. W. Noid, B. G. Sumpter and B. Wunderlich, J. Polymer Sci.: Part B Polymer Phys., 31 (1993) 1909.
14. G. L. Liang, D. W. Noid, B. G. Sumpter and B. Wunderlich, Makromol. Chem., Theory Simul., 2 (1993) 245.
15. C. W. Bunn, Trans. Farad. Soc., 35 (1939) 482.
16. B. G. Sumpter, D. W. Noid and B. Wunderlich, Macromolecules, 25 (1992) 7247.
17. D. W. Noid, B. G. Sumpter and B. Wunderlich, Anal. Chim. Acta, 235 (1990) 143.
18. B. G. Sumpter, D. W. Noid, B. Wunderlich and S. Z. D. Cheng, Macromolecules, 23 (1990) 4671.
19. R. H. Boyd and S. M. Breitling, Macromolecules, 7 (1974) 855.
20. D. Brown and J. H. R. Clarke, J. Chem. Phys., 84 (1986) 2858.
21. D. W. Noid, B. G. Sumpter, B. Wunderlich and G. A. Pfeffer, J. Comp. Chem., 11 (1990) 236.
22. L. F. Shampine and M. K. Gordon, Computer solutions of ordinary differential equations: the initial value problem, Freeman, San Francisco 1975.
23. G. L. Liang, D. W. Noid, B. G. Sumpter and B. Wunderlich, Comput. Poly. Sci., 3 (1993) 101.
24. G. L. Liang, D. W. Noid, B. G. Sumpter and B. Wunderlich, Acta Polymer., 44 (1993) 219.
25. M. G. Broadhurst, J. Res. Natl. Stand., 66A (1962) 241.
26. Y. Jin and B. Wunderlich, J. Phys. Chem., 95 (1991) 9000.
27. Yu. V. Cheban, S.-F. Lau and B. Wunderlich, Coll. & Polymer Sci., 260 (1982) 9.
28. M. Varma-Nair and B. Wunderlich, J. Phys. Chem. Ref. Data, 20 (1991) 349.
29. B. G. Sumpter, D. W. Noid and B. Wunderlich, Polymer, 31 (1990) 1254.
30. D. J. Lacks and G. C. Rutledge, J. Chem. Phys., 98 (1994) 1222.
31. S. N. Kreitmeier, G. L. Liang, D. W. Noid and B. Wunderlich, Polymer International, 36 (1995) 155.
32. B. Wunderlich, Thermal Analysis, Academic Press, New York, London, Toronto, Sydney, San Francisco 1990.
33. B. G. Sumpter, D. W. Noid and B. Wunderlich, J. Chem. Phys., 93 (1990) 6875.
34. D. W. Noid, B. G. Sumpter, M. Varma-Nair and B. Wunderlich, Makromol. Chem., Rapid Commun., 10 (1989) 1989.
35. Y. Kim, H. L. Strauss and R. G. Snyder, J. Chem. Phys., 93 (1989) 7520.
36. S. N. Kreitmeier, G. L. Liang, D. W. Noid and B. Wunderlich, J. Chem. Soc. Faraday Trans., 91 (1995) 2601.
37. D. H. Reneker and J. Mazur., Polymer 29 (1988) 3.
38. G. Herzberg, Molecular Spectra and Molecular Structure, D. Van Nostrand Company, Princeton NJ, Toronto, New York, London 1950.