A set of molecular models for alkaline-earth cations in aqueous solution

Journal of Physical Chemistry B

Volumn 116, Issue 18, 2012, Pages 5448-5457

  Deublein, Stephan ^a   Reiser, Steffen ^a   Vrabec, Jadran ^b   Hasse, Hans ^a  

^a University of Koblenz Landau   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI HALIDES; ALKALINITY; ELECTRIC CONDUCTIVITY; HYDRATION; POSITIVE IONS; QUANTUM CHEMISTRY;

ALKALINE EARTH; ALKALINE EARTH CATIONS; DYNAMIC PROPERTY; EXPERIMENTAL DATA; FORCE FIELDS; HALIDE IONS; HALIDE SALT SOLUTIONS; HALIDE SOLUTIONS; HYDRATION DYNAMICS; HYDRATION NUMBER; LENNARD JONES; LIQUID SOLUTION; MICROSCOPIC PROPERTIES; MOLECULAR MODELS; POINT CHARGE MODELS; QUANTUM CHEMICAL; RADIAL DISTRIBUTION FUNCTIONS; SELF-DIFFUSION COEFFICIENTS;

SOLUTIONS;

EID: 84861038888     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3013514     Document Type: Article

References (54)

1. Debye, P.; Huckel, E. Phys. Z. 1923, 24, 185-206
2. Chen, C. C.; Britt, H. I.; Boston, J. F.; Evans, L. B. AIChE J. 1982, 28, 588-596
3. Chen, C. C.; Evans, L. B. AIChE J. 1986, 32, 444-454
4. Pitzer, K. S. J. Phys. Chem. 1973, 77, 268-277
5. Pitzer, K. S.; Mayorga, G. J. Phys. Chem. 1973, 77, 2300-2308
6. Pitzer, K. S.; Mayorga, G. J. Solution Chem. 1974, 3, 539-546
7. Sambriski, E. J.; Schwartz, D. C.; de Pablo, J. J. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 18125-18130
8. Shi, W.; Inamdar, M. V.; Sastry, A. M.; Lastoskie, C. M. J. Phys. Chem. C 2007, 111, 15642-15652
9. Dietz, W.; Riede, W. O.; Heinzinger, K. Z. Naturforsch., A: Phys Sci. 1982, 37, 1038-1048
10. Probst, M. M.; Radnai, T.; Heinzinger, K.; Bopp, P.; Rode, B. M. J. Phys. Chem. 1985, 89, 753-759
11. Guardia, E.; Robinson, A.; Padro, J. A. J. Chem. Phys. 1993, 99, 4229-4230
12. Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J. Phys. Chem. B 1998, 102, 4193-4204
13. Aqvist, J. J. Phys. Chem. 1990, 94, 8021-8024
14. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197
15. Ponder, J. W.; Case, D. A. Protein Simul. 2003, 66, 27-85
16. Spangberg, D.; Hermansson, K. J. Chem. Phys. 2004, 120, 4829-4843
17. Jiao, D.; King, C.; Grossfield, A.; Darden, T. A.; Ren, P. Y. J. Phys. Chem. B 2006, 110, 18553-18559
18. Megyes, T.; Bako, I.; Balint, S.; Grosz, T.; Radnai, T. J. Mol. Liq. 2006, 129, 63-74
19. Gavryushov, S.; Linse, P. J. Phys. Chem. B 2006, 110, 10878-10887
20. Towhee; http://www.towhee.sourceforge.org. 2008.
21. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
22. Deublein, S.; Vrabec, J.; Hasse, H. J. Chem. Phys. 2012, 136, 0884501
23. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
24. Lorentz, H. Annal. Phys. 1881, 248, 127-136
25. Berthelot, D. C. R. Acad. Sci. 1898, 126, 1703-1706
26. Christen, M.; Hunenberger, P. H.; Bakowies, D.; Baron, R.; Burgi, R.; Geerke, D. P.; Heinz, T. N.; Kastenholz, M. A.; Krautler, V.; Oostenbrink, C.; Peter, C.; Trzesniak, D.; Van Gunsteren, W. F. J. Comput. Chem. 2005, 26, 1719-1751
27. Deublein, S.; Reiser, S.; Vrabec, J.; Hasse, H. in preparation, 2012
28. Allen, M.; Tildesley, D. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
29. Robinson, R. A.; Stokes, R. H. Electrolyte Solutions, 2 nd ed.; Butterworth: London, 1955.
30. Impey, R. W.; Madden, P. A.; McDonald, I. R. J. Phys. Chem. 1983, 87, 5071-5083
31. Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. J. Chem. Phys. 1990, 93, 7137-7147
32. Rey, R.; Hynes, J. T. J. Phys. Chem. 1996, 100, 5611-5615
33. Gubbins, K. Statistical Mechanics; The Chemical Society Burlington House: London, 1972; Vol. 1.
34. Hansen, J. P.; McDonald, I. Theory of Simple Liquids; Academic Press: Amsterdam, 1986.
35. Del Popolo, M. G.; Voth, G. A. J. Phys. Chem. B 2004, 108, 1744-1752
36. Chandrasekhar, J.; Jorgensen, W. L. J. Chem. Phys. 1982, 77, 5080-5089
37. Riedel, E. Allgemeine und Anorganische Chemie, 10 th ed.; Gruyter: Berlin, 2010.
38. Weast, R. Handbook of Chemistry and Physics, 68 th ed.; CRC Press: Boca Raton, 1987.
39. Marcus, Y. Chem. Rev. 1988, 88, 1475-1498
40. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157-1204
41. Azam, S. S.; Hofer, T. S.; Bhattacharjee, A.; Lim, L. H. V.; Pribil, A. B.; Randolf, B. R.; Rode, B. M. J. Phys. Chem. B 2009, 113, 9289-9295
42. Masia, M.; Rey, R. J. Chem. Phys. 2005, 122, 094502
43. Caminiti, R.; Licheri, G.; Piccaluga, G.; Pinna, G. J. Appl. Crystallogr. 1979, 12, 34-38
44. Tongraar, A.; Rode, B. M. Chem. Phys. Lett. 2005, 409, 304-309
45. Smirnov, P. R.; Trostin, V. N. Russ. J. Gen. Chem. 2008, 78, 1643-1649
46. Schwenk, C. F.; Rode, B. M. Pure Appl. Chem. 2004, 76, 37-47
47. Caminiti, R.; Musinu, A.; Paschina, G.; Pinna, G. J. Appl. Crystallogr. 1982, 15, 482-487
48. Hofer, T. S.; Randolf, B. R.; Rode, B. M. J. Phys. Chem. B 2006, 110, 20409-20417
49. Persson, I.; Sandstroem, M.; Yokoyama, H.; Chaudhry, M. Z. Naturforsch., A: Phys. Sci. 1995, 50, 21-37
50. Hofer, T. S.; Rode, B. M.; Randolf, B. R. Chem. Phys. 2005, 312, 81-88
51. Mills, R.; Lobo, V. Self-Diffusion in Electrolyte Solutions; Elsevier: New York, 1989.
52. Than, A.; Amis, E. J. Inorg. Nucl. Chem. 1969, 31, 1685-1695
53. Deublein, S.; Eckl, B.; Stoll, J.; Lishchuk, S. V.; Guevara-Carrion, G.; Glass, C. W.; Merker, T.; Bernreuther, M.; Hasse, H.; Vrabec, J. Comput. Phys. Commun. 2011, 182, 2350-2367
54. Ewald, P. P. Annal. Phys. 1921, 64, 253-287