David Freeman of the University of Rhode Island along with co-PIs Jimmie Doll of Brown University and Emanuele Curotto of Arcadia University are supported by an award from the Theoretical and Computational Chemistry program for research which is developing theoretical methods for the study of hydrogen clathrate hydrates, new materials proposed for the storage of hydrogen. The research involves the development of path integral Monte Carlo methods for studying the thermodynamic properties of hydrogen in the clathrate cages. Recent experimental evidence has generated controversy concerning the occupancy level of these cages, and the work being carried out in this project is expected to clarify the situation. The PIs have contributed to recent advances in developing the quantum path integral Monte Carlo methodology, and are now applying this method to the hydrogen storage system in question. The theoretical method being developed allows the incorporation of constraints so that degrees of freedom having disparate timescales can be treated effectively. In addition, the partial averaging method which the PIs are using has been shown to be especially effective in handling model potentials containing coulomb singularities, a characteristic of most models of water. The work is having a broader impact through improving our understanding of important hydrogen storage materials, and is contributing to the education and training of undergraduate and graduate students. One of the co-PIs, Professor Curotto, is at a predominantly undergraduate institution, and is involving his undergraduate students in the research project.
