Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 4, 2010

Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations

Author affiliations

Abstract

We report first principles molecular dynamics simulations based on the density functional theory and the Car–Parrinello method to study the structures and dynamics of the hydrated Mg2+ ion and of the solvated MgHCO3+ and MgCO3 complexes in aqueous solution. According to these simulations, the first hydration shell of the hydrated magnesium ion consists of six water molecules, whereas in the solvated magnesium bicarbonate and magnesium carbonate complexes the Mg2+ is mostly five-coordinated, which indicates that when coordinated to magnesium the HCO3 and CO32− anions reduce its the coordination sphere. Our simulations show that the structures of the most stable monomers of magnesium bi-carbonate and magnesium carbonate in solution are Mg[η1-HCO3](H2O)4+ and Mg[η1-CO3](H2O)4, i.e. the preferred hydration number is four, while the (bi-)carbonate is coordinated to the magnesium in a monodentate mode. The analysis of the exchange processes of the water molecules in the first and second hydration shell of Mg2+ shows that the HCO3 or CO32− ligands affect the dynamics of the magnesium coordination spheres by making its hydration shell more “labile”. Furthermore, molecular dynamics simulations of the non-associated Mg2+/Cl pair in water suggest that, despite negligible differences in the coordination spheres of Mg2+, the chloride anion has a significant influence on the water exchange rates in the second hydration shell of Mg2+.

Graphical abstract: Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations

Supplementary files

Article information


Submitted
28 Jul 2009
Accepted
27 Oct 2009
First published
02 Dec 2009

Phys. Chem. Chem. Phys., 2010,12, 894-901
Article type
Paper

Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations

D. D. Tommaso and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2010, 12, 894 DOI: 10.1039/B915329B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements