Hostname: page-component-586b7cd67f-t7czq Total loading time: 0 Render date: 2024-11-24T07:52:04.529Z Has data issue: false hasContentIssue false
  • English
  • Français

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

Published online by Cambridge University Press:  11 February 2015

Maria L. Sushko  and
Kevin M. Rosso
Maria L. Sushko*
Affiliation:
Physical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, U.S.A.
Kevin M. Rosso
Affiliation:
Physical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, U.S.A.
*
*Email: [email protected]
Get access

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.

Keywords

liquidsimulationion-solid interactions
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1753: Symposium NN – Mathematical and Computational Aspects of Materials Science , 2015 , mrsf14-1753-nn02-01
Copyright
Copyright © Materials Research Society 2015 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Ford, I. J., P I Mech Eng C-J Mec, 2004, 218, 883–899.CrossRefGoogle Scholar
Roth, R., Journal of Physics-Condensed Matter, 2010, 22, 063102.CrossRefGoogle Scholar
Wu, J. Z. and Li, Z. D., Annu. Rev. Phys. Chem., 2007, 58, 85–112.CrossRefGoogle Scholar
Yu, Y. X. and Wu, J. Z., J. Chem. Phys., 2002, 117, 10156–10164.CrossRefGoogle Scholar
Blum, L., Mol. Phys., 1975, 30, 1529–1535.CrossRefGoogle Scholar
Hoye, J. S. and Blum, L., Mol. Phys., 1978, 35, 299–300.CrossRefGoogle Scholar
Kjellander, R. and Marcelja, S., J. Chem. Phys., 1985, 82, 2122–2135.CrossRefGoogle Scholar
Meng, D., Zheng, B., Lin, G. and Sushko, M. L., Comm. Comp. Phys., 2014, 16, 1298–1322.CrossRefGoogle Scholar
CRC handbook of chemistry and physics :, 2014.Google Scholar
Tobias, D. J., Stern, A. C., Baer, M. D., Levin, Y. and Mundy, C. J., Annu Rev Phys Chem, 2013, 64, 339–359.CrossRefGoogle Scholar
Horinek, D., Herz, A., Vrbka, L., Sedlmeier, F., Mamatkulov, S. I. and Netz, R. R., Chem. Phys. Lett., 2009, 479, 173–183.CrossRefGoogle Scholar
Stern, A. C., Baer, M. D., Mundy, C. J. and Tobias, D. J., J. Chem. Phys., 2013, 138, 114709.CrossRefGoogle Scholar
Tuma, L., Jenicek, D. and Jungwirth, P., Chem. Phys. Lett., 2005, 411, 70–74.CrossRefGoogle Scholar
Medasani, B., Ovanesyan, Z., Thomas, D. G., Sushko, M. L. and Marucho, M., J. Chem. Phys., 2014, 140, 204510.CrossRefGoogle Scholar
Liu, Y. C., Wang, Q. and Lu, L. H., Chem. Phys. Lett., 2003, 381, 210–215.CrossRefGoogle Scholar