Structural studies of an organic liquid through the glass transition

Journal of Chemical Physics

Volumn 105, Issue 17, 1996, Pages 7783-7794

  Leheny, Robert L ^a   Menon, Narayanan ^a   Nagel, Sidney R ^b   Price, David Long ^a   Suzuya, Kentaro ^c   Thiyagarajan, P ^d  

^a UNIVERSITY OF CHICAGO   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; COOLING; DENSITY (SPECIFIC GRAVITY); GLASS TRANSITION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; NEUTRON DIFFRACTION; THERMAL EFFECTS;

DEUTERATED PROPYLENE GLYCOL; INELASTIC SCATTERING; INTERATOMIC POTENTIALS; PAIR CORRELATION FUNCTION; STRUCTURE FACTOR;

GLYCOLS;

EID: 0030289867     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472561     Document Type: Article

References (34)

1. P. K. Dixon, L. Wu, S. R. Nagel, B. D. Williams, and J. P. Carini, Phys. Rev. Lett. 65, 1108 (1990).
2. For a review see M. D. Ediger, C. A. Angell, and S. R. Nagel, J. Phys. Chem. 100, 13200 (1996).
3. See, e.g., L. Busse and S. R. Nagel, Phys. Rev. Lett. 47, 1848 (1981).
4. M. Soltwisch and B. Steffan, Z. Naturforsch Teil A 36, 1045 (1981).
5. D. C. Champeney, R. N. Joarder, and J. C. Dore, Mol. Phys. 58, 337 (1986).
6. H. J. M. Hanley, G. C. Straty, C. J. Glinka, and J. B. Hayter, Mol. Phys. 62, 1165 (1987).
7. E. W. Fischer, Physica A 201, 183 (1993).
8. See, e.g., N. Menon and S. R. Nagel, Phys. Rev. Lett. 74, 1230 (1995).
9. E. Donth, J. Non-Cryst. Sol. 53, 325 (1982).
10. F. Garwe, A. Schönhals, M. Beiner, K. Schröter, and E. Donth, J. Non-Cryst. Solid 172-174, 191 (1994).
11. M. T. Cicerone, F. R. Blackbum, and M. D. Ediger, J. Chem. Phys. 102, 471 (1995).
12. S. A. Kivelson, X. Zhao, D. Kivelson, T. M. Fischer, and C. M. Knobler, J. Chem. Phys. 101, 2391 (1994).
13. A. I. Mel'cuk, R. A. Ramos, H. Gould, W. Klein, and R. D. Mountain, Phys. Rev. Lett. 75, 2522 (1995).
14. D. Kivelson, S. A. Kivelson, X. Zhao, Z. Nussinov, and G. Tarlus, Physica A 219, 27 (1995).
15. We purchased the sample from Isotec Inc, who estimated its isotopic enrichment at 99.0%. Because propylene glycol is hygroscopic, we handled the sample strictly in dry nitrogen or helium atmospheres.
16. 0)]; R. L. Leheny and S. R. Nagel (unpublished).
17. P. Thiyagarajan, J. E. Epperson, R. K. Crawford, J. M. Carpenter, and D. G. Wozniak (submitted).
18. G. O. Curme and F. Johnston, Glycols (Reinhold, New York, 1952).
19. G. S. Parks and H. M. Huffman, J. Phys. Chem. 31, 1842 (1927).
20. V. F. Sears, Neutron News 3, 26 (1992).
21. 3]/T+(B/T)).
22. A. K. Schulz, J. Chim. Phys. 51, 324 (1954).
23. A. J. G. Ellison, R. K. Crawford, D. G. Montague, K. J. Volin, and D. L. Price, J. Neutron Res. 1, 61 (1993).
24. D. L. Price, IPNS Note 19 (unpublished);
25. A. J. G. Ellison (unpublished)
26. A. K. Soper and A. Luzar, J. Chem. Phys. 97, 1320 (1993).
27. The simulated liquid was undeuterated propylene glycol. Therefore, we replace each hydrogen with deuterium for all calculations of structure factors and pair correlation functions. In addition, propylene glycol molecules occur as two possible isomers, while the simulated systems contained purely one isomer. However, we performed additional simulations with equal numbers of both isomers and found no changes in any of the results we present.
28. Discover User Guide, version 2.9.5 and 94.0 (Biosym Technologies, San Diego, 1994).
29. L. C. E. Struik, Physical Aging in Amorphous Polymers and Other Malerials (Elsevier, Amsterdam, 1978).
30. L. Pauling, General Chemistry (Dover, New York, 1970).
31. 99.9% of the deuterium atoms which contribute to pairs in this peak are part of hydroxyl groups.
32. One might try to highlight hydrogen bonding and its consequences for orientational correlations through selective protonating of the hydroxyl groups in the deuterated propylene glycol. Neutron diffraction studies using similar strategies have been performed for other hydrogen-bonded liquids [e.g., methanol:
33. D. G. Montague, J. C. Dore, and S. Cummings, Mol. Phys. 53, 1049 (1984)]
34. C. A. Angell, in Hydrogen-Bonded Liquids, edited by J. C. Dore and J. Teixeira (Kluwer, Boston, 1991), p. 59.