Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range

Journal of Molecular Liquids

Volumn 147, Issue 1-2, 2009, Pages 56-63

  Ibuki, Kazuyasu ^a   Bopp, Philippe A ^b  

^a DOSHISHA UNIVERSITY   (Japan)

^b UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

Aqueous LiCl solutions; Molecular dynamics

Indexed keywords

AQUEOUS LICL SOLUTIONS; CONCENTRATION RANGES; HYDRATION SHELLS; IDENTICAL CONDITIONS; INTERACTION MODELS; MOLECULAR DYNAMICS SIMULATIONS; RADIAL PAIR DISTRIBUTION FUNCTIONS; RESIDENCE TIME; ROOM TEMPERATURES; WATER MOLECULES;

DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; STRUCTURAL PROPERTIES;

DYNAMICS;

EID: 67349180659     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2008.08.005     Document Type: Article

References (48)

1. Szász G.I., Heinzinger K., and Pálinkás G. Chem. Phys. Lett. 78 (1981) 194
2. Radnai T., Pálinkás G., Szász G.I., and Heinzinger K. Z. Naturforsch. 36 a (1981) 1076
3. Migliore M., Corongiu G., Clementi E., and Lie G.C. J. Chem. Phys. 88 12 (1988) 7766
4. Dang L.X. J. Chem. Phys. 96 9 (1992) 6970
5. Lyubartsev A.P., Laasonen K., and Laaksonen A. J. Chem. Phys. 114 7 (1981) 3120
6. Dang L.X., and Pettitt B.M. J. Am. Chem. Soc. 109 (1987) 5531
7. Meier W., Bopp P.A., Probst M.M., Spohr E., and Lin J.l. J. Phys. Chem. 94 (1990) 4672
8. Kiselev M., and Heinzinger K. J. Chem. Phys. 105 2 (1996) 650
9. Bopp P.A., Okada I., Ohtaki H., and Heinzinger K. Z. Naturforsch. 40 a (1985) 116
10. Tanaka K., Ogita N., Tamura Y., Okada I., Ohtaki H., Pálinkás G., Spohr E., and Heinzinger K. Z. Naturforsch. 42 a (1987) 29
11. Tamura Y., Tanaka K., Spohr E., and Heinzinger K. Z. Naturforsch. 43 a (1988) 1103
12. Chialvo A.A., and Simonson J.M. J. Chem. Phys. 124 (2006) 154509
13. Harsányi I., and Pusztai L. J. Chem. Phys. 122 (2005) 124512
14. Fedorov M.V., and Kornyshev A.A. Mol. Phys. 105 1 (2007) 1
15. Degrève L., and Mazzé F.M. Mol. Phys. 101 (2003) 1443
16. P. Jungwirth, P. Mason, personal communication, 2007.
17. Lyubartsev A.P., and Laaksonen A. J. Phys. Chem. 100 4 (1996) 16410
18. Chowdhuri S., and Chandra A. J. Chem. Phys. 115 8 (2001) 3732
19. Harsányi I., Pusztai L., Soetens J.-C., and Bopp P.A. J. Mol. Liq. 129 (2006) 80
20. Chialvo A.A., and Simonson J.M. J. Chem. Phys. 119 15 (2003) 8052
21. Hofer T.S., Tran H.T., Schwenk C.F., and Rode B.M. J. Comp. Chem. 25 2 (2004) 211
22. Probst M.M., Spohr E., Heinzinger K., and Bopp P.A. Mol. Simul. 1-2 (1991) 43
23. Bakker A., Hermansson K., Lindgren J., Probst M.M., and Bopp P.A. Int. J. Quant. Chem. 75 (1999) 659
24. Lauenstein A., Hermansson K., Lindgren J., Probst M.M., and Bopp P.A. Int. J. Quant. Chem. 80 (2000) 892
25. Soetens J.-C., and Millot C. Chem. Phys. Lett. 235 1 (1995) 22
26. Guillot B. J. Mol. Liq. 101 1-3 (2002) 219
27. Soetens J.-C., Martins-Costa M.T.C., and Millot C. Mol. Phys. 94 3 (1996) 577
28. Sanz E., Vega C., Abascal J.L.F., and MacDowell L.G. Phys. Rev. Lett. 92 (2004) 255701
29. Marx D., Sprik M., and Parrinello M. Chem. Phys. Lett. 273 5-6 (1997) 360
30. Jungwirth P., and Tobias D.J. J. Chem. Phys. 106 25 (2002) 6361
31. Janscó G., Heinzinger K., and Bopp P.A. Z. Naturforsch. 40 a (1985) 1235
32. Probst M.M., Radnai T., Heinzinger K., Bopp P.A., and Rode B.M. J. Phys. Chem. 89 (1985) 753
33. Spohr E., Pálinkás G., Heinzinger K., Bopp P.A., and Probst M.M. Z. Naturforsch. 40 a (1985) 1235
34. Bopp P.A., Jancsó G., and Heinzinger K. Chem. Phys. 85 (1984) 377
35. Kritayakornupong C., Plankensteiner K., and Rode B.M. J. Comp. Chem. 25 (2004) 1576
36. Shaha S.A.A., Hofera T.S., Fatmia M.Q., Randolfa B.R., and Rode B.M. Chem. Phys. Lett. 426 4-6 (2006) 301
37. Bopp P.A., Kornyshev A.A., and Sutmann G. Phys. Rev. Lett. 76 (1996) 1280
38. Bopp P.A., Kornyshev A.A., and Sutmann G. J. Chem. Phys. 109 (1998) 1939
39. Bopp P.A., Jancsó G., and Heinzinger K. Chem. Phys. Lett. 98 (1983) 129
40. Yamaguchi T., Ohtaki H., Spohr E., Pálinkás G., Heinzinger K., and Probst M.M. Z. Naturforsch. 41 a (1986) 1175
41. Kast S.M., Nicklas K., Bär H.J., and Brickmann J. J. Chem. Phys. 100 1 (1994) 566
42. Abdulagatov I.M., and Azizov N.D. Chem. Geol. 230 (2006) 22
43. Testemale D., Coulet M.V., Hazemann J.-L., Simon J.-P., Bley F., Geaymond O., and Argoud R. J. Chem. Phys. 122 (2005) 194505
44. J.-L. Hazemann, D. Testemale, personal communication, 2008.
45. Soetens J.-C., Millot C., Chipot C., Jansen G., Ángyán J.G., and Maigret B. J. Chem. Phys. 101 (1997) 10910
46. Ahlström P., Wallqvist A., Engström S., and Jönsson B. Mol. Phys. 68 3 (1989) 563
47. Dietz W., Riede W.O., and Heinzinger K. Z. Naturforsch. 37 a (1982) 1038
48. Roberts J.E., and Schnitker J. J. Phys. Chem. 99 (1995) 1322