Neeraj and Surya publish paper on uranyl force field

Neeraj Rai and Surya Tiwari published a paper (Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects”, Journal of Physical Chemistry B, 2012, 116, 10885-10897) in which they showed how to develop a simple yet accurate pair potential for uranyl ions in water. Their approach uses explicitly solvated UO22+ ions along with MP2 energy scans to generate potential energy surfaces. These are then fit to a force field consisting of Lennard-Jones + partial charge terms. Condensed phase simulations show that the force field faithfully reproduces experimental liquid structure and solvation free energies.


Edward Maginn