International Journal of Thermophysics

, Volume 28, Issue 2, pp 536–543 | Cite as

Solvation Structure of Ions in Water

  • Raymond D. Mountain

Molecular dynamics simulations of ions in water are reported for solutions of varying solute concentration at ambient conditions for six cations and four anions in 10 solutes. The solutes were selected to show trends in properties as the size and charge density of the ions change. The emphasis is on how the structure of water is modified by the presence of the ions and how many water molecules are present in the first solvation shell of the ions.


anion cation molecular dynamics potential functions solvation water 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Guàrdia E., Laria D., Marti J. (2006) J. Phys. Chem. B 110:6332CrossRefGoogle Scholar
  2. 2.
    Näslund L.-A., Edwards D.C., Wernet P., Bergmann U., Ogasawara H., Pettersson L.G.M., Mynei S., Nilsson A. (2005) J. Phys. Chem. A 109:5995CrossRefGoogle Scholar
  3. 3.
    Wahab A., Mahuiuddin S., Hefter G., Kunz W., Minorar B., Jungwirth P. (2005) J. Phys. Chem. B 109:24108CrossRefGoogle Scholar
  4. 4.
    Berendsen H.J.C., Grigera J.R., Straatsma T.P. (1987) J. Phys. Chem. 91:6269CrossRefGoogle Scholar
  5. 5.
    Mountain R.D., Thirumalai D. (2004) J. Phys. Chem. B 108:19711CrossRefGoogle Scholar
  6. 6.
    Pettit B.M., Rossky P.J., (1986) J. Chem. Phys. 84:5836CrossRefADSGoogle Scholar
  7. 7.
    Balbuena P.B., Johnston K.P., Rossky P.J. (1996) J. Phys. Chem. 100:2706CrossRefGoogle Scholar
  8. 8.
    Cannon W.R., Pettitt B.M., McCammon J.A. (1994) J. Phys. Chem. 98:6225CrossRefGoogle Scholar
  9. 9.
    Lyden-Bell R. M., Ferario M., McDonald I. R. (1989) J. Phys.: Condens. Matter 1:6523CrossRefADSGoogle Scholar
  10. 10.
    Weerasinghe S., Smith P.E. (2004) J. Chem. Phys. 121:2180CrossRefADSGoogle Scholar
  11. 11.
    Weerasinghe S., Smith P.E. (2003) J. Chem. Phys. 119:11342CrossRefADSGoogle Scholar
  12. 12.
    Hansen J.P., McDonald I.R. (1986) Theory of Simple Liquids. Academic Press, New York, p. 179Google Scholar
  13. 13.
    Schofield P. (1973) Comput. Phys. Comm. 5:17CrossRefADSGoogle Scholar
  14. 14.
    Beeman D. (1976) J. Comput. Phys. 20:130CrossRefGoogle Scholar
  15. 15.
    Evans D.J., Murad S. (1977) Mol. Phys. 34:327CrossRefGoogle Scholar
  16. 16.
    Sonnenschein R. (1985) J. Comput. Phys. 59:347MATHCrossRefGoogle Scholar
  17. 17.
    Rapaport D.C. (1985) J. Comput. Phys. 60:306MATHCrossRefGoogle Scholar
  18. 18.
    Allen M.P., Tildesley D.J. (1987) Computer Simulation of Liquids. Clarendon Press, Oxford, pp.158–162MATHGoogle Scholar
  19. 19.
    D. Frenkel and B. Smit, Understanding Molecular Simulation, from Algorithms to Applications, 2nd Ed. (Academic Press, New York, 2002), pp. 292–300.Google Scholar
  20. 20.
    Leberman R., Soper A. K. (1995) Nature 378:364CrossRefADSGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  1. 1.Physical and Chemical Properties Division, Chemical Science and Technology LaboratoryNational Institute of Standards and TechnologyGaithersburgU.S.A.

Personalised recommendations