“Cluster free energies from simple simulations of small numbers of aggregants: Nucleation of liquid MTBE from vapor and aqueous phases” by Patel and Kindt will appear in the ACS Journal of Chemical Theory and Computation. link  This is the first publication from our group to apply a new statistical treatment of aggregation, in which results from a series of small simulations (in this case, of saturated vapors or aqueous solutions of methyl t-butyl ether) are combined using a global fitting strategy to yield the free energy of aggregation of clusters of increasing size.  Congratulations to Ph.D. student Lara Patel for developing the global fitting methods and demonstrating their application!

(Look for further progress in this area from Lara and the rest of the Emory Working Group on Number Theory and Molecular Simulation.)