Reorientation of Nitrate in Water

Computational studies into the nitrate anion, using molecular dynamics simulations and computational chemistry calculations.

For the research part of my masters at Stockholm I studied reorientation of the nitrate anion in water. Using computational models we explained a remarkable broken symmetry in the anion’s vibrational modes.

Thesis and Paper

These theoretical studies are described in the following paper and thesis.

Hydration Dynamics of Aqueous Nitrate
Jan Thøgersen, Julien Réhault, Michael Odelius, Tom Ogden, Naresh K. Jena, Svend J. Knak Jensen, Søren R. Keiding, and Jan Helbing
The Journal of Physical Chemistry B 2013 117 (12), 3376-3388

Reorientation Dynamics of Nitrate in Water
Thomas P Ogden
Master’s Thesis, Stockholm University, 2011.

Simulation Video

The following video shows the simulated dynamics of a nitrate anion within a hydration shell.

The water molecules form hydrogen bonds with the nitrate, and the motion of the hydration shell jostles the nitrate. The frames are 50 femtoseconds apart, the whole video simulates ~50 picoseconds.