Skip to main content
SpringerLink
Log in

Hydration structure of Na+ and Cl− ions in Tip3P water model

  • Published:
Lobachevskii Journal of Mathematics Aims and scope Submit manuscript

Abstract

We used the TIP3P model in the simulation of Na+ and Cl− ions in liquid water. The radial distribution function was computed to analyze the structure of water and the hydration shells formed around of the Na+ and Cl− ions. We performed simulations with the molecular dynamics package LAMMPS. The main aspects of the physical properties of water related to its atomic structure were also studied. Analysis of the values of the radial distribution function, showed the presence of two peaks, indicating short-range order for liquid water. Through computer experiments the dependence were obtained of the structure of the hydration shells on the temperature.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. V. P. Voloshin and Yu. I. Naberukhin, “Proper and improper hydrogen bonds in liquid water,” J. Struct. Chem. 57, 497–506 (2016).

    Article  Google Scholar 

  2. G. G. Malenkov, “Liquid water and ices: understanding the structure and physical properties,” J. Struct. Chem. 47, 1–31 (2006).

    Article  Google Scholar 

  3. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, “The missing term in effective pair potentials,” J. Phys. Chem. 91, 6269–6271 (1987).

    Article  Google Scholar 

  4. B. Hribar, N. T. Southall, V. Vlachy, and K. A. Dill, “How ions affect the structure of water,” J. Am. Chem. Soc. 124, 12302–12311 (2002).

    Article  Google Scholar 

  5. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, “Comparison of simple potential functions for simulating liquid water,” J. Chem. Phys. 79, 926–935 (1983).

    Article  Google Scholar 

  6. A. K. Soper and M. G. Phillips, “A new determination of the structure of water at 25C,” Chem. Phys. 107, 47–60 (1986).

    Article  Google Scholar 

  7. P. Mark and L. Nilsson, “Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K,” J. Phys. Chem. A 105, 9954–9960 (2001).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. National Research University Higher School of Economics, Moscow, 123458, Russia

    E. F. Shiriaeva & V. V. Stegailov

  2. Joint Institute for High Temperatures of Russian Academy of Sciences, Moscow, 125412, Russia

    E. F. Shiriaeva & V. V. Stegailov

Authors
  1. E. F. Shiriaeva
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. V. Stegailov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to E. F. Shiriaeva.

Additional information

Submitted by L. N. Shchur

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Shiriaeva, E.F., Stegailov, V.V. Hydration structure of Na+ and Cl− ions in Tip3P water model. Lobachevskii J Math 38, 971–973 (2017). https://doi.org/10.1134/S1995080217050328

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1995080217050328

Keywords and phrases

Search

Navigation