1. Center for Nanophase
Materials Sciences, ‡Computer Science and Mathematics
Division, §National Center for Computational Sciences, and ∥Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
2. Department of Energy Science and Engineering and @Departments of Chemistry and Chemical and
Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States
3. Center for Computation and Technology and #Cain Department of Chemical
Engineering Louisiana State University, Baton Rouge, Louisiana 70803, United States