Molecular dynamics study of salt-solution interface: Solubility and surface charge of salt in water

Journal of Chemical Physics

Volumn 140, Issue 14, 2014, Pages

  Kobayashi, Kazuya ^a   Liang, Yunfeng ^a   Sakka, Tetsuo ^a   Matsuoka, Toshifumi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL; ELECTROPHORESIS; MOLECULAR DYNAMICS; MOLECULES; SOLUBILITY;

FREE-ENERGY CALCULATIONS; INTERFACIAL WATER MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; POSITIVELY CHARGED; SATURATED SOLUTIONS; SOLUTION SYSTEM; THERMODYNAMIC APPROACHES; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

EID: 84898993790     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4870417     Document Type: Article

References (50)

1. H. Ohtaki and T. Radnai, Chem. Rev. 93, 1157 (1993). 10.1021/cr00019a014
2. Y. Marcus and G. Hefter, Chem. Rev. 106, 4585 (2006). 10.1021/cr040087x
3. Y. Marcus, Chem. Rev. 109, 1346 (2009). 10.1021/cr8003828
4. J. D. Miller, M. R. Yalamanchili, and J. J. Kellar, Langmuir 8, 1464 (1992). 10.1021/la00041a036
5. H. O. Yildiz and N. R. Morrow, J. Pet. Sci. Eng. 14, 159 (1996). 10.1016/0920-4105(95)00041-0
6. P. Zhang, M. T. Tweheyo, and T. Austad, Colloids Surf., A 301, 199 (2007). 10.1016/j.colsurfa.2006.12.058
7. S. Fathi, T. Austad, and S. Strand, Energy Fuels 24, 2514 (2010). 10.1021/ef901304m
8. V. A. Tabrizy, A. A. Hamouda, and R. Denoyel, Energy Fuels 25, 1667 (2011). 10.1021/ef200039m
9. V. A. Tabrizy, R. Denoyel, and A. A. Hamouda, Colloids Surf., A 384, 98 (2011). 10.1016/j.colsurfa.2011.03.021
10. T. Hassenkam, C. S. Pedersen, K. Dalby, T. Austad, and S. L. S. Stipp, Colloids Surf., A 390, 179 (2011). 10.1016/j.colsurfa.2011.09.025
11. T. Hassenkam, A. C. Mitchell, C. S. Pedersen, L. L. Skovbjerg, N. Bovet, and S. L. S. Stipp, Colloids Surf., A 403, 79 (2012). 10.1016/j.colsurfa.2012. 03.058
12. M. Hovland, H. Rueslatten, H. Johnsen, B. Kvamme, and T. Kuznetsova, Mar. Pet. Geol. 23, 855 (2006). 10.1016/j.marpetgeo.2006.07.002
13. J. Arsic, D. M. Kaminski, N. Radenovic, P. Poodt, W. S. Graswinckel, H. M. Cuppen, and E. Vlieg, J. Chem. Phys. 120, 9720 (2004). 10.1063/1.1712971
14. A. Verdaguer, G. M. Sacha, M. Luna, D. F. Ogletree, and M. Salmeron, J. Chem. Phys. 123, 124703 (2005). 10.1063/1.1996568
15. H. Shinto, T. Sakakibara, and K. Higashitani, J. Phys. Chem. B 102, 1974 (1998). 10.1021/jp972795a
16. H. Du and J. D. Miller, J. Phys. Chem. C 111, 10013 (2007). 10.1021/jp071702e
17. S. Yamanaka, A. Shimosaka, Y. Shirakawa, and J. Hidaka, J. Nanopart. Res. 12, 831 (2010). 10.1007/s11051-009-9713-z
18. L. Liu, M. Krack, and A. Michaelides, J. Am. Chem. Soc. 130, 8572 (2008). 10.1021/ja8014296
19. L. Liu, M. Krack, and A. Michaelides, J. Chem. Phys. 130, 234702 (2009). 10.1063/1.3152845
20. H. Shinto, T. Sakakibara, and K. Higashitani, J. Chem. Eng. Jpn. 31, 771 (1998). 10.1252/jcej.31.771
21. E. Oyen and R. Hentschke, Langmuir 18, 547 (2002). 10.1021/la011269e
22. Y. Yang and S. Meng, J. Chem. Phys. 126, 044708 (2007). 10.1063/1.2431363
23. K. Kadota, Y. Shirakawa, M. Wada, A. Shimosaka, and J. Hidaka, J. Mol. Liq. 166, 31 (2012). 10.1016/j.molliq.2011.11.009
24. L. Degrève and F. da Silva, J. Chem. Phys. 111, 5150 (1999). 10.1063/1.479783
25. H. Ohtaki, N. Fukushima, E. Hayakawa, and I. Okada, Pure Appl. Chem. 60, 1321 (1988). 10.1351/pac198860081321
26. L. Liu, A. Laio, and A. Michaelides, Phys. Chem. Chem. Phys. 13, 13162 (2011). 10.1039/c1cp21077g
27. S. Cui and J. Harris, J. Phys. Chem. 99, 2900 (1995). 10.1021/j100009a054
28. M. Ferrario, G. Ciccotti, E. Spohr, T. Cartailler, and P. Turq, J. Chem. Phys. 117, 4947 (2002). 10.1063/1.1498820
29. A. S. Paluch, S. Jayaraman, J. K. Shah, and E. J. Maginn, J. Chem. Phys. 133, 124504 (2010). 10.1063/1.3478539
30. E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007). 10.1063/1.2397683
31. J. L. Aragones, E. Sanz, and C. Vega, J. Chem. Phys. 136, 244508 (2012). 10.1063/1.4728163
32. M. Lisal, W. R. Smith, and J. Kolafa, J. Phys. Chem. B 109, 12956 (2005). 10.1021/jp0507492
33. F. Moucka, M. Lisal, J. Skvor, J. Jirsak, I. Nezbeda, and W. R. Smith, J. Phys. Chem. B 115, 7849 (2011). 10.1021/jp202054d
34. F. Moucka, I. Nezbeda, and W. R. Smith, J. Chem. Phys. 138, 154102 (2013). 10.1063/1.4801322
35. I. S. Joung and T. E. Cheatham III, J. Phys. Chem. B 113, 13279 (2009). 10.1021/jp902584c
36. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
37. H. J. C. Berendsen, J. Grigera, and T. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
38. J. Alejandre, D. Tildesley, and G. Chapela, J. Chem. Phys. 102, 4574 (1995). 10.1063/1.469505
39. J. Klauda, B. Brooks, A. MacKerell Jr., R. Venable, and R. Pastor, J. Phys. Chem. B 109, 5300 (2005). 10.1021/jp0468096
40. I. S. Joung and T. E. Cheatham III, J. Phys. Chem. B 112, 9020 (2008). 10.1021/jp8001614
41. M. Kunieda, K. Nakaoka, Y. Liang, C. R. Miranda, A. Ueda, S. Takahashi, H. Okabe, and T. Matsuoka, J. Am. Chem. Soc. 132, 18281 (2010). 10.1021/ja107519d
42. R. Schmid, A. M. Miah, and V. N. Sapunov, Phys. Chem. Chem. Phys. 2, 97 (2000). 10.1039/a907160a
43. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993). 10.1063/1.464397
44. S. Nose, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
45. M. Parrinello and A. Rahman, J. Chem. Phys. 76, 2662 (1982). 10.1063/1.443248
46. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984). 10.1063/1.448024
47. J. Kolafa and I. Nezbeda, Fluid Phase Equilib. 100, 1 (1994). 10.1016/0378-3812(94)80001-4
48. See supplementary material at http://dx.doi.org/10.1063/1.4870417 E-JCPSA6-140-044414 for details.
49. D. R. Lide, Handbook of Chemistry and Physics, Internet Version, 87th ed. (Taylor and Francis, Boca Raton, FL, 2007).
50. M. W. Chase Jr., " NIST-JANAF thermochemical tables," J. Phys. Chem. Ref. Data Monogr. No. 9 (American Institute Physics, Woodbury, NY, 1998).