Hydration of NaHCO3, KHCO3, (HCO3 - )2, HCO3- and CO2-3 from molecular dynamics simulation and speed of sound measurements

Chemical Physics Letters

Volumn 507, Issue 1-3, 2011, Pages 89-95

  Dopieralski, Przemysław D ^a   Burakowski, Andrzej ^a   Latajka, Zdzisław ^a   Olovsson, Ivar ^b  

^a UNIVERSITY OF WROC AW   (Poland)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ACOUSTIC METHOD; AQUEOUS SOLUTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS; DENSITY MEASUREMENTS; HYDRATION NUMBER; MOLECULAR DYNAMICS SIMULATIONS; SPEED OF SOUNDS;

ACOUSTIC WAVE VELOCITY; ARCHITECTURAL ACOUSTICS; DIMERS; HYDRATION;

MOLECULAR DYNAMICS;

EID: 79955376454     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.03.065     Document Type: Article

References (50)

1. M.E. Tuckerman, D. Marx, and M. Parrinello Nature 417 2002 925
2. A. Botti, F. Bruni, S. Imberti, M.A. Ricci, and A.K. Soper J. Chem. Phys. 119 2003 5001
3. S. Imberti, A. Botti, F. Bruni, G. Cappa, M.A. Ricci, and A.K. Soper J. Chem. Phys. 122 2005 194509:1
4. C.D. Cappa, J.D. Smith, B.M. Messner, R.C. Cohen, and R.J. Saykally J. Phys. Chem. A 111 2007 4776
5. T. Megyes, S. Balist, T. Grosz, T. Radnai, I. Bako, and P. Sipos J. Chem. Phys. 128 2008 044501:1
6. R. Vacha, T. Megyes, I. Bako, L. Pusztai, and P. Jungwirth J. Phys. Chem A 113 2009 4022
7. M. Smiechowski, and J. Stangret J. Phys. Chem. A 111 2007 2889
8. S.B. Rempe, and L. Pratt Fluid Phase Equilib. 183 2001 121
9. L.M. Ramaniah, M. Bernasconi, and M. Parrinello J. Chem. Phys. 111 1999 1587
10. Y. Liu, H. Lu, Y. Wu, T. Hu, and Q. Li J. Chem. Phys. 132 2010 124503:1
11. M.M. Naor, K. Van Nostrand, and Ch. Dellago Chem. Phys. Lett. 369 2003 159
12. A.P. Lyubartsev, K. Laasonen, and A. Laaksonen J. Chem. Phys. 114 2001 3120
13. F.C. Lightsone, E. Schwegler, R.Q. Hood, F. Gygi, and G. Galli Chem. Phys. Lett. 343 2001 549
14. D. Marx, M. Sprik, and M. Parrinello Chem. Phys. Lett. 273 1997 360
15. M.I. Lubin, E.J. Bylaska, and J.H. Weare Chem. Phys. Lett. 322 2000 447
16. D. Di Tommaso, and N.H. de Leeuw J. Phys. Chem. B 112 2008 6965
17. D. Di Tommaso, and N.H. de Leeuw Phys. Chem. Chem. Phys. 12 2010 894
18. P.P. Kumar, A.G. Kalinichev, and R.J. Kirkpatrick J. Phys. Chem. B 113 2009 794
19. W.W. Rudolph, D. Fischer, and G. Imer Appl. Spectr. 60 2006 130
20. J.O. Thomas, R. Tellgren, and I. Olovsson Acta Cryst. B 30 1974 1155
21. J.T. Hynes, J.P. Klinman, and H.-H. Limbach R.L. Schowen, Hydrogen Transfer Reactions 2007 Wiley-VCH Verlag GmbH Weinhein, Germany 1171 1205
22. A. Warshel Biochemistry 20 1981 3167
23. A. Warshel Acc. Chem. Res. 35 2002 385
24. P. Dopieralski, Z. Latajka, and I. Olovsson Chem. Phys. Lett. 476 2009 223
25. P. Dopieralski, Z. Latajka, and I. Olovsson Acta Cryst. B 66 2010 222
26. A.G. Pasynski Acta Physicochim. URSS 8 1938 385
27. A.G. Pasynski Acta Physicochim. URSS 22 1947 137
28. W.P. Mason Physical Acoustics, Principles and Methods, Part A vol. II 1965 Academic Press New York-London 351 462
29. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
30. CPMD, version 3.13.2, < www.cpmd.org >, Copyright IBM Research Division, MPI Festkorperforschung Stuttgart, 1990-2008.
31. HyperChem(TM) Professional 7.51, Hypercube, Inc., 1115 NW 4th Street, Gainesville, Florida 32601, USA.
32. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
33. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
34. A.D. Becke Phys. Rev. A 38 1988 3098
35. C. Lee, W. Yang, and R.C. Parr Phys. Rev. B 37 1988 785
36. S. Nose Mol. Phys. 52 1984 255
37. G.J. Martyna, M. Tuckerman, and M.L. Klein J. Chem. Phys. 97 1992 2635
38. P.H.-L. Sit, and N. Marziari J. Chem. Phys. 122 2005 2004510
39. H. Ushiyama, and K. Takatsuka J. Chem. Phys. 115 2001 5903
40. W. Humphrey, A. Dalke, and K. Schulten J. Molec. Graph. 14 1996 33
41. D.S. Allam, and W.H. Lee J. Chem. Soc. A: Inorg. Phys. Theor. 1966 5
42. D.S. Allam, and W.H. Lee J. Chem. Soc. A: Inorg. Phys. Theor. 1966 426
43. A. Burakowski, and J. Gliński Chem. Phys. Lett. 468 2009 184
44. T. Yasunaga J. Chem. Soc. Jpn. 72 1951 87 (Pure Chemistry Section (Nippon Kagaku Zasshi))
45. T. Sasaki, T. Yasunaga, and H. Fujiwara J. Chem. Soc. Jpn. 73 1952 181 (Pure Chemistry Section (Nippon Kagaku Zasshi))
46. K. Tamura, and T. Sasaki Bull. Chem. Soc. Jpn. 36 1963 975
47. T. Yasunaga, Y. Hirata, Y. Kawano, and M. Miura Bull. Chem. Soc. Jpn. 37 1964 867
48. K. Leung, I.M.B. Nielsen, and I. Kurtz J. Phys. Chem. B 111 2007 4453
49. E. Garand, T. Wende, D.J. Goebbert, R. Bergmann, G. Meijer, D.M. Neumark, and K.R. Asmis J. Am. Chem. Soc. 132 2010 849
50. M.J. Wójcik, W. Tatara, and S. Ikeda J. Mol. Struct. 614 2002 109