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.
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.