Development of novel computational tools for catalysis research

点击翻译按钮获取中文摘要

The economic and scientific importance of catalysis can hardly be understated. It is estimated that 90% of all chemical and pharmaceutical manufacturing depends on underlying catalytic processes. The chemical and pharmaceutical industries are each $trillion/year industries (globally). Additionally, many important future technologies associated with clean energy (e.g. fuel cells), environmental protection (e.g. greenhouse gas reduction, CO2 sequestration), and conventional energy (e.g. oil sands refining), to name a few, will depend on as-yet developed innovations in catalyst technology. Therefore, the accelerated development of new catalyst technologies will be important to the competitiveness of Canadian pharmaceutical, chemical and high technology companies in the global marketplace. Computational chemistry and molecular scale simulation have evolved into a powerful research tool for a broad range of disciplines in which a detailed understanding of chemical phenomena at the atomic level is beneficial. Despite the proven success of computer modeling in many fields, the application of molecular simulation to study catalytic reactions still presents a challenge for established methods. The overall goals of this research program are to advance cutting-edge computational tools designed to accelerate the development of new catalysts. The approaches that will be developed will not be limited to traditional molecular modeling, but will also include more novel computer aided highthroughput catalyst screening tools. The research will take place at the Centre for Catalysis Research and Innovation (CCRI), the only academic centre in Canada fully dedicated to catalysis research. The CCRI holds an unique concentration of world renowned experts in catalysis and has the goal of acheiving excellence in catalysis research on a global scale. The proposed research program aims to fully integrate novel computational tools into the research programs of these experts in order to make a genuine impact in the development of new catalyst technologies.