Ron Duchovic of Indiana University-Purdue University at Fort Wayne is supported by the Chemistry Division under the Information Technology Research program to extend his recently created computational chemistry library (POTLIB 2001) and to convert it to a Common Component Architecture. This library of potential energy surfaces will allow searching and fetching with a common source and standard interface, and will facilitate input of potential energy surfaces into chemical dynamic and kinetic software programs. Collaborators from Argonne and Oak Ridge National Labs will assist with language interoperability and algorithm re-use.
This research will contribute to the scientific infrastructure through its design of a general protocol that insures theoretical integrity and security as well as its conversion of the resulting library into a dynamic research tool. While the specific audience for this project is the chemical kinetics/chemical dynamics research community, the creation of a wider selection of tools will affect research activities in other areas of computational modeling and simulation. Lastly, this project provides student training at an undergraduate institution.
