On the hydration structure of LiCl aqueous solutions: A reverse Monte Carlo based combination of diffraction data and molecular dynamics simulations

Journal of Molecular Liquids

Volumn 158, Issue 1, 2011, Pages 61-67

  Harsanyi I ^a   Bopp, Ph A ^b,c,e   Vrhovsek A ^a,d   Pusztai, L ^a  

^a INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^b UPPSALA UNIVERSITY   (Sweden)

^c MAX PLANCK INSTITUTE FOR MATHEMATICS IN THE SCIENCES   (Germany)

^d UNIVERSITY OF LJUBLJANA   (Slovenia)

^e UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

Aqueous solutions; Lithium chloride; Molecular Dynamics; Reverse Monte Carlo

Indexed keywords

AQUEOUS SOLUTIONS; DIFFRACTION DATA; EXPERIMENTAL DATA; HIGH CONCENTRATION; HIGH SALT CONCENTRATION; HYDRATION SHELL; HYDRATION STRUCTURE; LITHIUM CHLORIDE; MOLECULAR DYNAMICS SIMULATIONS; PAIR POTENTIAL; PARTIAL RADIAL DISTRIBUTION FUNCTIONS; POTENTIAL MODEL; REVERSE MONTE CARLO; WATER MOLECULE; WATER-WATER; X-RAY AND NEUTRON DIFFRACTION; X-RAY DIFFRACTION DATA;

CHLORINE COMPOUNDS; COMPUTER SIMULATION; DIFFRACTION; DYNAMICS; HYDRATION; IONS; LITHIUM; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SOLUTIONS; X RAY DIFFRACTION;

DISTRIBUTION FUNCTIONS;

EID: 78650517880     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2010.10.010     Document Type: Article

References (40)

1. G.W. Brady, and T.J. Krause J. Chem. Phys. 27 1957 304
2. G.W. Brady J. Chem. Phys. 28 1958 464
3. K. Heinzinger, and P.C. Vogel Z. Naturforsch. A 29 1974 1164
4. V. Mile, L. Pusztai, H. Dominguez, and O. Pizio J. Phys. Chem. 113 2009 10760
5. J. Barthel, H. Krienke, and W. Kunz M.C. Bellisent-Funel, G.W. Neilson, The Physics and Chemistry of Aqueous Ionic Solutions NATO ASI Series C 205 1987 Reidel Dordrect, Netherlands Physical Chemistry of Electrolyte Solutions: Modern Aspects 1998 Springer Verlag Darmstadt
6. R.A. Robinson, and R.H. Stokes Electrolyte Solutions 2nd ed 2002 Dover Publications, Inc Mineola, New York
7. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 2003 Oxford University Press Inc New York
8. R.L. McGreevy, and L. Pusztai Molec. Simul. 1 1988 359
9. R.L. McGreevy J. Phys. Condens. Matter 13 2001 R877
10. L. Pusztai, I. Harsányi, H. Dominguez, and O. Pizio Chem. Phys. Letts. 457 2008 96
11. L. Pusztai, O. Pizio, and S. Sokolowski J. Chem. Phys. 129 2008 184103
12. P.A. Doyle, and P.S. Turner Acta Cryst. A24 1968 390
13. R.H. Tromp, G.W. Neilson, and A.K. Soper J. Chem. Phys. 96 1992 8460
14. A.H. Narten, F. Vaslow, and H.A. Levy J. Chem. Phys. 58 1973 5017
15. J.F. Jal J. Phys. Condens. Matter 3 1991 551
16. J.E. Cummings, J.E. Enderby, G.W. Neilson, J.R. Newsome, R.A. Howe, W.S. Howells, and A.K. Soper Nature 87 1980 714
17. K. Ischikawa, Y. Kameda, T. Matsumoto, and M. Misawa J. Phys. C Solid State Phys. 17 1984 L725
18. J.R. Newsome, G.W. Neilson, and J.E. Enderby J. Phys C Solid St. Phys. 13 1980 L923
19. A.P. Copestake J. Phys. C Solid St. Phys. 18 1985 4211
20. B. Prével, J.F. Jal, J. Dupuy-Philon, and A.K. Soper J. Chem. Phys. 103 1995 1886
21. I. Harsányi, and L. Pusztai J. Chem. Phys. 122 2005 124512
22. K. Ibuki, and Ph.A. Bopp J. Mol. Liq. 147 2009 56
23. S.B. Rempe, L.R. Pratt, G. Hummer, J.D. Kress, R.L. Martin, and A. Redondo J. AM. Cehm. Soc. 122 2000 966
24. A.V. Egorov, A.V. Komolkin, V.I. Chizik, P.V. Yushamov, A.P. Lyubartsev, and A. Laaksonen J. Phys. Chem. B 107 2003 3234
25. H.H. Loeffler, and M.R. Rode J. Chem. Phys. 117 2002 110
26. T. Yamaguchi, H. Ohzono, M. Yamagami, K. Yamanaka, K. Yoshida, and H. Wakita J. Mol. Liq. 153 2010 2
27. A.A. Chialvo, and J.M. Simonson J. Chem. Phys. 124 2006 154509
28. S. Bouzazi, and S. Nasr J. Mol. Struc. 206 2007 837
29. L. Degréve, and F.M. Mezze Mol Pyhs 101 2003 1443
30. W.M. Bartczak, J. Kroh, M. Zapalowski, and K. Pernal Phyl. Trans. R Soc. Lond. 359 2009 1539
31. M. Kotbi, and H. Xu Mol. Phys. 94 1998 373
32. F.J. Vogrin, P.S. Knapp, W.L. Flint, A. Anton, G. Highberger, and E.R. Malinowski J. Chem. Phys. 54 1971 178
33. R.H. Tromp, G.W. Neilson, and A.K. Soper J. Chem. Phys. 96 1992 8460
34. L. Pusztai, H. Dominguez, O. Pizio, and S. Sokolowski J. Mol. Liq. 147 2009 52
35. G. Evrard, and L. Pusztai J. Phys. Condens. Matter 17 2005 S1
36. O. Gereben, P. Jóvári, L. Temleitner, and L. Pusztai J. Optoel. Adv. Matter. 9 2007 3021
37. P.A. Bopp, G. Jancsó, and K. Heinzinger Chem. Pyhs. Lett. 98 1983 129
38. L.X. Dang J. Chem. Phys. 96 1992 6970
39. L. Fu, A. Bienestock, and S. Brennan J. Chem. Phys. 131 2009 234702
40. I. Harsányi, and l Pusztai J. Phys. Cond. Matt. 19 2007 335208