Number theory and molecular simulation

EMORY WORKING GROUP ON NUMBER THEORY AND MOLECULAR SIMULATION

From left to right: Robert Schneider, Olivia Beckwith, Xiaokun Zhang, Lara Patel, James Kindt

Beginning in June 2016, members of the Kindt group and graduate students from the Number Theory group (headed by Ken Ono) in the Department of Mathematics and Computer Science have been meeting regularly to discuss how number theory can be applied to computational chemistry. The methods we have developed together are being used to interpret the results of simulations of charged micelle aggregation and the formation of sodium chloride clusters from aqueous and methanol solution. More generally, we have been working to define formally the limits of the Law of Mass Action for small systems with fixed numbers of particles and to find approximate correction terms.

The first manuscript to come out of this collaboration is appearing in the Journal of Chemical Theory and Computation,   “Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles” by X. Zhang, L. A. Patel, O. Beckwith, R. Schneider, C. J. Weeden, and J. T. Kindt.  link