Development of novel computational tools for catalysis research

催化在经济和科学上的重要性不容小觑。据估计，90%的化工和制药生产依赖于基本的催化过程。化学工业和制药业都是每年万亿美元的行业(全球)。此外，与清洁能源(例如燃料电池)、环境保护(例如温室气体减排、二氧化碳封存)和常规能源(例如油砂精炼)相关的许多重要未来技术将依赖于迄今开发的催化剂技术创新。因此，新催化剂技术的加速发展将对加拿大制药、化工和高科技公司在全球市场上的竞争力至关重要。计算化学和分子尺度模拟已经发展成为广泛学科的强大研究工具，在原子水平上详细了解化学现象是有益的。尽管计算机模拟在许多领域已被证明是成功的，但应用分子模拟来研究催化反应仍然是对现有方法的挑战。这项研究计划的总体目标是推进旨在加速新催化剂开发的尖端计算工具。将开发的方法将不仅限于传统的分子建模，还将包括更新的计算机辅助高通量催化剂筛选工具。这项研究将在催化研究和创新中心(CCRI)进行，这是加拿大唯一完全致力于催化研究的学术中心。CCRI拥有世界知名催化专家的独特集中度，并以在全球范围内实现催化研究的卓越为目标。拟议的研究计划旨在将新的计算工具充分整合到这些专家的研究计划中，以便在新催化剂技术的开发中产生真正的影响。

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.