Molecular simulation study of structure and dynamical properties of nitrate anion in sodium chloride aqueous solution

Abstract

The molecular dynamics simulations have been performed for the sodium nitrate solution at various concentrations in the 1.1 mol% sodium chloride aqueous solution, which is a model of the sea water. The structure, the velocity correlation functions and the frequency-dependent diffusion coefficients have been obtained. The share viscosity has also been obtained at various concentrations using the Green–Kubo formula, which agrees well with the experimental data. The complex formation and the microscopic charge neutrality in the solution have been discussed in relation to the ionic conductivity estimated by the Nernst–Einstein relation.

Keywords::

• molecular dynamics
• sodium nitrate
• seawater
• share viscosity
• ionic conductivity

Acknowledgements

The author thanks Professor S. Tamaki for his helpful comments and encouragement during this study. Part of the results in this study were obtained using the supercomputing facilities at Research Institute for Information Technology, Kyushu University.

Additional information

Funding

This study was supported by the Grant-in-Aid for Scientific Research of the Ministry of Education and Culture.