Skip to main content Accessibility help
×
×
Home

Role of hydration forces in the properties of electrolyte solutions in the bulk and at interfaces

  • Maria L. Sushko (a1) and Kevin M. Rosso (a1)

Abstract

We present a theoretical approach for modeling electrolyte solutions at interfaces that reaches into the mesoscale while retaining molecular detail. The total Hamiltonian of the system includes interactions arising from density and charge density (ion correlation) fluctuations, direct Coulomb interactions between ions, and at interfaces the image interactions, ion-solid and ion-water dispersion interactions. The model was validated against its ability to reproduce ion activity in 1:1 and 2:1 electrolyte solutions in the 0-2 M concentration range, its ability to capture the ion-specific effect in 1:1 electrolytes at the air-water interface, and solvent structure in a confined environment between hydrophobic surfaces, revealing the central role of ion hydration interactions in specific ion thermodynamic properties in the bulk solutions and at interfaces. The model is readily extensible to treat electrolyte interactions and forces across charged solid-water interfaces.

Copyright

Corresponding author

References

Hide All
1. Ford, I. J., P I Mech Eng C-J Mec, 2004, 218, 883899.
2. Roth, R., Journal of Physics-Condensed Matter, 2010, 22, 063102.
3. Wu, J. Z. and Li, Z. D., Annu. Rev. Phys. Chem., 2007, 58, 85112.
4. Yu, Y. X. and Wu, J. Z., J. Chem. Phys., 2002, 117, 1015610164.
5. Blum, L., Mol. Phys., 1975, 30, 15291535.
6. Hoye, J. S. and Blum, L., Mol. Phys., 1978, 35, 299300.
7. Kjellander, R. and Marcelja, S., J. Chem. Phys., 1985, 82, 21222135.
8. Meng, D., Zheng, B., Lin, G. and Sushko, M. L., Comm. Comp. Phys., 2014, 16, 12981322.
9. CRC handbook of chemistry and physics :, 2014.
10. Tobias, D. J., Stern, A. C., Baer, M. D., Levin, Y. and Mundy, C. J., Annu Rev Phys Chem, 2013, 64, 339359.
11. Horinek, D., Herz, A., Vrbka, L., Sedlmeier, F., Mamatkulov, S. I. and Netz, R. R., Chem. Phys. Lett., 2009, 479, 173183.
12. Stern, A. C., Baer, M. D., Mundy, C. J. and Tobias, D. J., J. Chem. Phys., 2013, 138, 114709.
13. Tuma, L., Jenicek, D. and Jungwirth, P., Chem. Phys. Lett., 2005, 411, 7074.
14. Medasani, B., Ovanesyan, Z., Thomas, D. G., Sushko, M. L. and Marucho, M., J. Chem. Phys., 2014, 140, 204510.
15. Liu, Y. C., Wang, Q. and Lu, L. H., Chem. Phys. Lett., 2003, 381, 210215.
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Keywords

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed