Molecular dispersion energy parameters for alkali and halide ions in aqueous solution

Journal of Chemical Physics

Volumn 140, Issue 4, 2014, Pages

  Reiser, S ^a   Deublein, S ^a   Vrabec, J ^b   Hasse, H ^a  

^a University of Koblenz Landau   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI HALIDES; DIFFUSION IN LIQUIDS; DISTRIBUTION FUNCTIONS; HYDRATION; MOLECULES; THERMODYNAMIC PROPERTIES;

ENERGY PARAMETERS; ENTHALPY OF HYDRATIONS; FORCE FIELD PARAMETERS; HYDRATION DYNAMICS; MOLECULAR DISPERSIONS; MOLECULAR SIMULATIONS; RADIAL DISTRIBUTION FUNCTIONS; SELF-DIFFUSION COEFFICIENTS;

IONS;

EID: 84902183455     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4858392     Document Type: Article

References (63)

1. P. Debye and E. Hückel, Phys. Z. 24, 185-206 (1923).
2. P. Debye and E. Hückel, Phys. Z. 24, 305-325 (1923).
3. C. C. Chen, H. I. Britt, J. F. Boston, and L. B. Evans, AIChE J. 28, 588-596 (1982). 10.1002/aic.690280410
4. C. C. Chen and L. B. Evans, AIChE J. 32, 444-454 (1986). 10.1002/aic.690320311
5. K. S. Pitzer, J. Phys. Chem. 77, 268-277 (1973). 10.1021/j100621a026
6. K. S. Pitzer and G. Mayorga, J. Phys. Chem. 77, 2300-2308 (1973). 10.1021/j100638a009
7. K. S. Pitzer and G. Mayorga, J. Sol. Chem. 3, 539-546 (1974). 10.1007/BF00648138
8. C. Vega and J. L. F. Abascal, Phys. Chem. Chem. Phys. 13, 19663-19688 (2011). 10.1039/c1cp22168j
9. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, Intermolecular Forces (D. Reidel Publishing Company, Dordrecht, 1981).
10. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269-6271 (1987). 10.1021/j100308a038
11. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926-935 (1983). 10.1063/1.445869
12. J. W. Ponder and D. A. Case, Protein Simul. 66, 27-85 (2003). 10.1016/S0065-3233(03)66002-X
13. B. R. Brooks, C. L. Brooks III, A. D. Mackerell Jr., L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Im, W. Hodoscek, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus, J. Comput. Chem. 30, 1545-1614 (2009). 10.1002/jcc.21287
14. M. Christen, P. H. Hünenberger, D. Bakowies, R. Baron, R. Burgi, D. P. Geerke, T. N. Heinz, M. A. Kastenholz, V. Krautler, C. Oostenbrink, C. Peter, D. Trzesniak, and W. F. van Gunsteren, J. Comput. Chem. 26, 1719-1751 (2005). 10.1002/jcc.20303
15. S. H. Lee and J. C. Rasaiah, J. Chem. Phys. 101, 6964-6974 (1994). 10.1063/1.468323
16. S. H. Lee and J. C. Rasaiah, J. Phys. Chem. 100, 1420-1425 (1996). 10.1021/jp953050c
17. S. Koneshan, J. C. Rasaiah, R. M. Lynden-Bell, and S. H. Lee, J. Phys. Chem. B 102, 4193-4204 (1998). 10.1021/jp980642x
18. Z. W. Peng, C. S. Ewig, M. J. Hwang, M. Waldman, and A. T. Hagler, J. Phys. Chem. A 101, 7243-7252 (1997). 10.1021/jp964080y
19. J. Fabricius, S. B. Engelsen, and K. Rasmussen, New J. Chem. 19, 1123-1137 (1995).
20. S. Weerasinghe and P. E. Smith, J. Chem. Phys. 119, 11342-11349 (2003). 10.1063/1.1622372
21. S. Weerasinghe and P. E. Smith, J. Chem. Phys. 121, 2180-2186 (2004). 10.1063/1.1768938
22. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 19, 774-777 (1951). 10.1063/1.1748352
23. B. Klasczyk and V. Knecht, J. Chem. Phys. 132, 024109 (2010). 10.1063/1.3273903
24. M. B. Gee, N. R. Cox, Y. F. Jiao, N. Bentenitis, S. Weerasinghe, and P. E. Smith, J. Chem. Theory Comput. 7, 1369-1380 (2011). 10.1021/ct100517z
25. M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011). 10.1063/1.3567022
26. D. Horinek, S. I. Mamatkulov, and R. R. Netz, J. Chem. Phys. 130, 124507 (2009). 10.1063/1.3081142
27. M. Fyta, I. Kalcher, J. Dzubiella, L. Vrbka, and R. R. Netz, J. Chem. Phys. 132, 024911 (2010). 10.1063/1.3292575
28. M. Fyta and R. R. Netz, J. Chem. Phys. 136, 124103 (2012). 10.1063/1.3693330
29. D. R. Wheeler and J. Newman, J. Phys. Chem. B 108, 18353-18361 (2004). 10.1021/jp047850b
30. S. Deublein, J. Vrabec, and H. Hasse, J. Chem. Phys. 136, 084501 (2012). 10.1063/1.3687238
31. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon, J. Chem. Phys. 120, 9665-9678 (2004). 10.1063/1.1683075
32. I. S. Joung and T. E. Cheatham, J. Phys. Chem. B 112, 9020-9041 (2008). 10.1021/jp8001614
33. S. Koneshan and J. C. Rasaiah, J. Phys. Chem. B 113, 8125-8137 (2000). 10.1063/1.1314341
34. S. Chowdhuri and A. Chandra, J. Chem. Phys. 115, 3732-3741 (2001). 10.1063/1.1387447
35. H. Du, J. C. Rasaiah, and J. D. Miller, J. Phys. Chem. B 111, 209-217 (2007). 10.1021/jp064659o
36. R. M. Lynden-Bell and J. C. Rasaiah, J. Chem. Phys. 105, 9266-9280 (1996). 10.1063/1.472757
37. C. Peter and G. Hummer, Biophys. J. 89, 2222-2234 (2005). 10.1529/biophysj.105.065946
38. H. Lorentz, Ann. Phys. 248, 127-136 (1881). 10.1002/andp.18812480110
39. D. Berthelot, C. R. Acad. Sci. 126, 1703-1706 (1898).
40. T. Schnabel, J. Vrabec, and H. Hasse, J. Mol. Liq. 135, 170-178 (2007). 10.1016/j.molliq.2006.12.024
41. S. Deublein, B. Eckl, J. Stoll, S. Lishchuk, G. Guevara-Carrion, C. Glass, T. Merker, M. Bernreuther, H. Hasse, and J. Vrabec, Comput. Phys. Commun. 182, 2350-2367 (2011). 10.1016/j.cpc.2011.04.026
42. A. P. Lyubartsev, A. A. Martinovski, S. V. Shevkunov, and P. N. Vorontsowelyaminov, J. Chem. Phys. 96, 1776-1783 (1992). 10.1063/1.462133
43. I. Nezbeda and J. Kolafa, Mol. Simul. 5, 391-403 (1991). 10.1080/08927029108022424
44. A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Phys. 82, 455-471 (1994). 10.1080/00268979400100344
45. J. Vrabec and H. Hasse, Mol. Phys. 100, 3375-3383 (2002). 10.1080/00268970210153772
46. K. Gubbins, Statistical Mechanics (The Chemical Society, Burlington House, London, 1972), Vol. 1.
47. J. P. Hansen and I. McDonald, Theory of Simple Liquids (Academic Press, Amsterdam, 1986).
48. M. G. Del Popolo and G. A. Voth, J. Phys. Chem. B 108, 1744-1752 (2004). 10.1021/jp0364699
49. R. A. Robinson and R. H. Stokes, Electrolyte Solutions, 2nd ed. (Butterworths, London, 1955).
50. M. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
51. R. W. Impey, P. A. Madden, and I. R. McDonald, J. Phys. Chem. 87, 5071-5083 (1983). 10.1021/j150643a008
52. G. Ciccotti, M. Ferrario, J. T. Hynes, and R. Kapral, J. Chem. Phys. 93, 7137-7147 (1990). 10.1063/1.459437
53. R. Rey and J. T. Hynes, J. Phys. Chem. 100, 5611-5615 (1996). 10.1021/jp953429z
54. J. Chandrasekhar and W. L. Jorgensen, J. Chem. Phys. 77, 5080-5089 (1982). 10.1063/1.443682
55. R. Mills and V. Lobo, Self-Diffusion in Electrolyte Solutions (Elsevier, New York, 1989).
56. H. Ohtaki and T. Radnai, Chem. Rev. 93, 1157-1204 (1993). 10.1021/cr00019a014
57. J. L. Fulton, D. M. Pfund, S. L. Wallen, M. Newville, E. A. Stern, and J. Ma, J. Chem. Phys. 105, 2161-2166 (1996). 10.1063/1.472089
58. S. Reiser, J. Vrabec, and H. Hasse, " Temperature dependence of the density of aqueous alkali halide solutions by experiment and molecular simulation " (unpublished).
59. H. Dunsmore, S. Jalota, and R. Paterson, J. Chem. Soc. A 1969, 1061-1065. 10.1039/j19690001061
60. E. Riedel, Allgemeine und Anorganische Chemie, 10th ed. (Gruyter, Berlin, 2010).
61. H. Flyvbjerg and H. Petersen, J. Chem. Phys. 91, 461 (1989). 10.1063/1.457480
62. P. P. Ewald, Ann. Phys. 369, 253-287 (1921). 10.1002/andp.19213690304
63. G. Guevara-Carrion, J. Vrabec, and H. Hasse, J. Chem. Phys. 134, 074508 (2011). 10.1063/1.3515262