This award provides support for a proposal submitted to the 2007 OISE Partnerships for International Research and Education (PIRE) competition. It involves a collaboration on the US side between Texas Tech and Yale Universities and the University of Santiago da Compostela in Spain, the University of Pisa in Italy, and the University of Vienna in Austria.
Intellectual Merit. The collaborative partners propose to address electronic non-adiabatic transitions between multiple potential energy surfaces in chemical reactions with organic macromolecules. The research partners have combined expertise in multiple theoretical methods required to address this problem. The US and European partners have developed software for chemical dynamics simulations. They will unify and expand this software to develop the "leading" software package to simulate electronic non-adiabatic transitions for complex chemical reactions in condensed phases and in the gas phase. The second element of the project is to apply the software to the following problems: reaction of oxygen molecules with liquid hydrocarbon fields; reaction of energetic oxygen atoms with polymer surfaces, and collisions of projectile ions with organic surfaces in ion implantation and surface-induced dissociation processes. The Pisa and Vienna groups are part of a larger, related, pan-European project supported by the European Science Foundation, which provides the US side access to the larger ESF project.
Broader Impacts. The project will train a diverse group of undergraduate and graduate students in "cutting edge" research within a multidisciplinary, collaborative, and international environment. Attracting women and under-represented groups will be a priority. The PI has developed mechanisms for working with high school students as well. The project will develop new, cutting edge software, and develop a model for scientific computing involving international collaboration. The project's dissemination efforts will include a summer institute to educate a broader community in the use of the developed algorithms and software. The project's results may have an impact on other fields such as materials processing and molecular biology.
