Understanding the effects of concentration on the solvation structure of Ca 2+ in aqueous solution. II: Insights into longer range order from neutron diffraction isotope substitution

Journal of Physical Chemistry A

Volumn 108, Issue 52, 2004, Pages 11819-11827

  Badyal, Yaspal S ^a   Barnes, Adrian C ^b   Cuello, Gabriel J ^c   Simonson, John M ^d  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c INSTITUT LAUE LANGEVIN   (France)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

NEAREST-NEIGHBOR INTERACTIONS; NEUTRON DIFFRACTION ISOTOPE SUBSTITUTION (NDIS); PAIR DISTRIBUTIONS; WATER COORDINATION NUMBERS;

BENCHMARKING; CELLS; COMPUTER SIMULATION; DIFFRACTOMETERS; HYDRATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MUSCLE; NEUTRON SCATTERING; SOLVENT EXTRACTION; WATER;

CALCIUM;

EID: 11344267060     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046476c     Document Type: Article

References (26)

1. Fraústo da Silva, J. J. R.; Williams, R. J. P. The Biological Chemistry of the Elements; Clarendon Press: Oxford, UK, 1991.
2. See, e.g., Figure 1 and associated references in: Spàngberg, D.; Hermansson, K.; Lindqvist-Reis, P.; Jalilehvand, F.; Sandström, M.; Persson, I. J. Phys. Chem. B 2000, 104, 10467-10472.
3. Ohtaki, H.; Radnai, R. Chem. Rev. 1993, 93, 1157-1204.
4. Guàrdia, E.; Sesé, G.; Padró, J. A.; Kalko, S. G. J. Sol. Chem. 1999, 28, 1113-1126.
5. Obst, S.; Bradaczek, H. J. Phys. Chem. 1996, 100, 15677-15687.
6. Probst, M. M.; Radnai, T.; Heinzinger, K.; Bopp, P.; Rode, B. M. J. Phys. Chem. 1985, 89, 753-759.
7. Naor, M. M.; Nostrand, K. V.; Dellago, C. Chem. Phys. Lett. 2003, 369, 159-164.
8. Bako, I.; Hutter J.; Palinkas, G. J. Chem. Phys. 2002, 117, 9838-9843.
9. Hewish, N. A.; Neilson, G. W.; Enderby, J. E. Nature 1982, 297, 138-139.
10. Fulton, J. L.; Badyal, Y. S.; Simonson, J. M.; Heald, S. M. J. Phys. Chem. A 2003, 107, 4688-4696.
11. Phutela, R. C.; Pitzer, K. S. J. Sol. Chem. 1983, 12, 201-207.
12. Jalilehvand, F.; Spangberg, D.; Lindqvist-Reis, P.; Hermansson, K.; Persson, I.; Sandström, M. J Am. Chem. Soc. 2001, 123, 431-441.
13. Powell, D. H.; Neilson, G. W.; Enderby, J. E. J. Phys.: Condens. Matter 1989, 1, 8721-8733.
14. Broadbent, R. D.; Neilson, G. W.; Sandstrøm, M. J. Phys.: Condens. Matter 1992, 4, 639-648.
15. Sears, V. F. Neutron News 1992, 3 (3), 29-37.
16. Badyal, Y. S.; Simonson, J. M.: Annis, B.; Londono, J. D. J. Neutron Res. 2002, 10 (1), 19-29.
17. Fischer, H. E.; Cuello, G. J.; Palleau, P.; Feltin, D.; Barnes, A. C.; Badyal, Y. S.; Simonson, J. M. Appl. Phys. A: Mater. Sci. Process. 2002, 74, S160-S162.
18. Howe, M. A.; McGreevy, R. L.; Zetterström, P. CORRECT: A correction program for neutron diffraction data (version 2.23) 1998; http:// www.studsvik.uu.se/Software/correct.htm.
19. Neilson, G. W.; Enderby, J. E. J. Phys. Chem. 1996, 100, 1317-1322.
20. Badyal, Y. S.; Simonson, J. M. J. Chem. Phys. 2003, 119, 4413-4418.
21. 2O), which has the Ca atom surrounded by two Cl atoms and four water molecules, as determined by: Leclaire, P. A.; Borel, M. M.; Monier, J. C. Acta Crystallogr. 1980, B36, 2757-2759.
22. Szász, Gy. I.; Dietz, W.; Heinzinger K.; Pálinkas, G.; Radnai, T. Chem. Phys. Lett. 1982, 92 (4), 388-392.
23. Powell, D. H.; Neilson, G. W. J. Phys.: Condens. Matter 1990, 2, 3871-3878.
24. Katz, A. K.; Glusker, J. P.; Beebe, S. A.; Bock, C. W. J. Am. Chem. Soc. 1996, 118, 5752-5763.
25. Yamaguchi, T.; Hayashi, S.; Ohtaki, H. Inorg. Chem. 1989, 28, 2434-2439.
26. CODATA Thermodynamic Tables, Selections for Some Compounds of Calcium and Related Mixtures: A Prototype Set of Tables; Gavin D., Parker, V. B., White, H. J., Jr., Eds.; Hemisphere Publishing Corp.: Washington, DC, 1987.