Molecular dynamics simulation on ion-pair association of NaCl from ambient to supercritical water

Fluid Phase Equilibria

Volumn 297, Issue 2, 2010, Pages 227-235

  Yui, Kazuko ^a   Sakuma, Masaki ^a   Funazukuri, Toshitaka ^a  

^a CHUO UNIVERSITY   (Japan)

Author keywords

Ion pair association constant; MD simulation; NaCl; Water

Indexed keywords

AQUEOUS NACL SOLUTIONS; ASSOCIATION CONSTANT; CANONICAL ENSEMBLE; ENTROPY GAIN; FIRST HYDRATION SHELL; HYDRATION STRUCTURE; INTERIONIC DISTANCE; ION PAIRS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NACL; POTENTIAL OF MEAN FORCE; SUPERCRITICAL CONDITION; SUPERCRITICAL WATER; TEMPERATURE DERIVATIVES; TRANSITION STATE;

ENTROPY; IONS; MOLECULAR DYNAMICS; SODIUM CHLORIDE;

HYDRATION;

EID: 77956268140     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2010.05.012     Document Type: Article

References (58)

1. Marcus Y., Hefter G. Ion pairing. Chem. Rev. 2006, 106:4585-4621.
2. Berkowitz M., Karim O.A., McCammon J.A., Rossky P.J. Chem. Phys. Lett. 1984, 105:577-580.
3. Karim O.A., McCammon J.A. J. Am. Chem. Soc. 1986, 108:1762-1766.
4. Ciccotti G., Ferrario M., Hynes J.T., Kapral R. Chem. Phys. 1989, 129:241-251.
5. Dang L.X., Rice J.E., Kollman P.A. J. Chem. Phys. 1990, 93:7528-7529.
6. Guàrdia E., Rey R., Padró J.A. Chem. Phys. 1991, 155:187-195.
7. Smith D.E., Dang L.X. J. Chem. Phys. 1994, 100:3757-3766.
8. Fennell C.J., Bizjak A., Vlachy V., Dill K.A. J. Phys. Chem. B 2009, 113:6782-6791.
9. Tremaine P., Zhang K., Bénézeth P., Xiao C. Ionization equilibria of acids and bases under hydrothermal conditions. Aqueous Systems at Elevated Temperatures and Pressures, Physical Chemistry in Water, Steam and Hydrothermal Solutions 2004, Elsevier, Amsterdam. D.A. Palmer, R. Fernández-Prini, A.H. Harvey (Eds.).
10. Eigen M., Wicke E. J. Phys. Chem. 1954, 58:702-714.
11. Fogo J.K., Benson S.W., Copeland C.S. J. Chem. Phys. 1954, 22:212-216.
12. Pearson D., Copeland C.S., Benson S.W. J. Am. Chem. Soc. 1963, 85:1044-1047.
13. Quist A.V., Marshall W.L. J. Phys. Chem. 1968, 72:684-703.
14. Millero F.J. J. Phys. Chem. 1970, 74:356-362.
15. Helgeson H.C., Kirkham D.H., Flowers G.C. Am. J. Sci. 1981, 281:1249-1516.
16. Tanger J.C., Helgeson H.C. Am. J. Sci. 1988, 288:19-98.
17. Mesmer R.E., Marshall W.L., Palmer D.A., Simonson J.M., Holmes H.F. J. Sol. Chem. 1988, 17:699-718.
18. Oelkers E.H., Helgeson H.C. J. Phys. Chem. 1988, 92:1631-1639.
19. Shock E.L., Oelkers E.H., Johnson J.W., Sverjensky D.A., Helgeson H.C. J. Chem. Soc. Faraday Trans. 1992, 88:803-826.
20. Johnson J.W., Oelkers E.H., Helgeson H.C. Comput. Geosci. 1992, 18:899-947.
21. Ho P.C., Palmer D.A., Mesmer R.E. J. Sol. Chem. 1994, 23:997-1018.
22. Zimmerman G.H., Gruszkiewicz M.S., Wood R.H. J. Phys. Chem. 1995, 99:11612-11625.
23. Sverjensky D.A., Shock E.L., Helgeson H.C. Geochim. Cosmochim. Acta 1997, 61:1359-1412.
24. Gruszkiewicz M.S., Wood R.H. J. Phys. Chem. B 1997, 101:6549-6559.
25. Bešter-Rogač M., Neueder R., Barthel J. J. Sol. Chem. 1999, 28:1071-1086.
26. Ho P.C., Bianchi H., Palmer D.A., Wood R.H. J. Sol. Chem. 2000, 29:217-235.
27. Ibuki K., Ueno M., Nakahara M. J. Phys. Chem. B 2000, 104:5139-5150.
28. Sharygin A.V., Mokbel I., Xiao C., Wood R.H. J. Phys. Chem. B 2001, 105:229-237.
29. Oscarson J.L., Palmer B.A., Fuangswasdi S., Izatt R.M. Ind. Eng. Chem. Res. 2001, 40:2176-2182.
30. Sue K., Adschiri T., Arai K. Ind. Eng. Chem. Res. 2002, 41:3298-3306.
31. Sue K., Murata K., Matsuura Y., Tsukagoshi M., Adschiri T., Arai K. Fluid Phase Equilb. 2002, 194-197:1097-1106.
32. Sue K., Arai K. J. Supercrit. Fluids 2004, 28:57-68.
33. Sue K., Uchida M., Usami T., Adschiri T., Arai K. J. Supercrit. Fluids 2004, 28:287-296.
34. Oscarson J.L., Liu B., Izatt R.M. Ind. Eng. Chem. Res. 2004, 43:7635-7646.
35. Zimmerman G.H., Scott P.W., Greynolds W. J. Sol. Chem. 2007, 36:767-786.
36. Gao J. J. Phys. Chem. 1994, 98:6049-6053.
37. Cui S.T., Harris J.G. Chem. Eng. Sci. 1994, 49:2749-2763.
38. Chialvo A.A., Cummings P.T., Cochran H.D., Simonson J.M., Mesmer R.E. J. Chem. Phys. 1995, 103:9379-9387.
39. Chialvo A.A., Cummings P.T., Simonson J.M., Mesmer R.E. J. Chem. Phys. 1996, 105:9248-9257.
40. Chilavo A.A., Cummings P.T., Simonson J.M., Mesmer R.E. J. Mol. Liq. 1997, 73-74:361-372.
41. Chialvo A.A., Cummings P.T., Simonson J.M., Mesmer R.E. Fluid Phase Equilib. 1998, 150-151:107-115.
42. Fernández-Prini R. J. Phys. Chem. B 1998, 102:257-262.
43. Chialvo A.A., Cummings P.T., Simonson J.M. J. Chem. Phys. 2000, 113:8093-8100.
44. Chialvo A.A., Ho P.C., Palmer D.A., Gruszkiewicz M.S., Cummings P.T., Simonson J.M. J. Phys. Chem. B 2002, 106:2041-2046.
45. Liu W., Wood R.H., Doren D.J. J. Chem. Phys. 2003, 118:2837-2844.
46. Chialvo A.A., Simonson J.M. J. Chem. Phys. 2003, 118:7921-7929.
47. Zhang Z., Duan Z. Chem. Phys. 2004, 297:221-233.
48. Chialvo A.A., Simonson J.M. J. Phys. Chem. C 2007, 111:15569-15574.
49. Liu W., Wood R.H., Doren D.J. J. Phys. Chem. B 2008, 112:7289-7297.
50. Chialvo A.A., Gruszkiewicz M.S., Simonson J.M., Palmer D.A., Cole D.R. J. Sol. Chem. 2009, 38:827-841.
51. Balbuena P.B., Johnston K.P., Rossky P.J. J. Phys. Chem. 1996, 100:2706-2715.
52. Balbuena P.B., Johnston K.P., Rossky P.J. J. Phys. Chem. 1996, 100:2716-2722.
53. Johnston K.P., Bennett G.E., Balbuena P.B., Rossky P.J. J. Am. Chem. Soc. 1996, 118:6746-6752.
54. Takahashi H., Satou W., Hori T., Nitta T. J. Chem. Phys. 2005, 122:044504.
55. Berendsen H.J.C., Grigera J.R., Straatsma T.P. J. Phys. Chem. 1987, 91:6269-6271.
56. Plugatyr A., Svishchev I.M. Fluid Phase Equilib. 2009, 277:145-151.
57. Yu H.-A., Karplus M. J. Chem. Phys. 1988, 89:2366-2379.
58. Kubo M.M., Gallicchio E., Levy R.M. J. Phys. Chem. B 1997, 101:10527-10534.