Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics.

@article{Ikeda2007HydrationPO,
  title={Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics.},
  author={Takashi Ikeda and Mauro Boero and Kiyoyuki Terakura},
  journal={The Journal of chemical physics},
  year={2007},
  volume={127 7},
  pages={074503}
}
We studied the solvation structures of the divalent metal cations Mg(2+) and Ca(2+) in ambient water by applying a Car-Parrinello-based constrained molecular dynamics method. By employing the metal-water oxygen coordination number as a reaction coordinate, we could identify distinct aqua complexes characterized by structural variations of the first coordination shell. In particular, our estimated free-energy profile clearly shows that the global minimum for Mg(2+) is represented by a rather… CONTINUE READING

From This Paper

Topics from this paper.

Citations

Publications citing this paper.
Showing 1-10 of 14 extracted citations

Use of Fluidized Bed Combustion Residues and Alumina Powder as Components of Ettringite-Based Aerated Building Elements

Antonio Telescaa, Neluta Ibrisa, Milena Marroccolia, Michele Tomasuloa, Fabio Montagnarob
2015
View 2 Excerpts
Highly Influenced

Aqueous solutions: state of the art in ab initio molecular dynamics.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences • 2014
View 1 Excerpt

Network topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses.

Proceedings of the National Academy of Sciences of the United States of America • 2013
View 1 Excerpt

Similar Papers

Loading similar papers…