Multiscale modeling of (bio)catalytic systems

（生物）催化系统的多尺度建模

• 批准号: RGPIN-2019-03976
• 负责人: Salahub, Dennis
• 金额: $ 3.5万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=714174
• 关键词: Multiscale; modeling; bio; catalytic; systems

The modeling of complex systems in chemistry, physics, biology, materials science and related interdisciplines has taken great strides in recent years. In the areas of interest to this proposal, advances in quantum chemistry, in molecular mechanics and molecular dynamics, in statistical and stochastic methodologies, in the treatment of kinetic networks and in machine learning are merging. And an embryonic systems approach is emerging. Some of the most interesting frontier work is interdisciplinary and integrative in nature and requires theories and methodologies that span large ranges on spatial and temporal scales. The long-term goal of my research program is to contribute to the development of such multi-scale modeling methodologies, to their implementation in efficient computer codes, and their application to catalytically-driven processes in complex biological and energy-related environments. Success would lead to better understanding of biological systems, of how biochemical reactions are coupled to larger scale properties of cellular components and of how they work together. The methods can also be used to understand petroleum chemistry under realistic conditions, such as those in heavy oil deposits or in the oil sands. New ultradispersed catalysts will be designed by a combined computational-experimental approach so that some of the important chemistry can be done underground, with less impact on the environment. The proposed research will extend the capabilities of modeling methodologies and associated software in the area of complex catalytic systems. Our efforts will be guided by the belief that the most promising opportunities will involve an interdisciplinary, integrative, modular, multi-scale and multi-technique approach, in the spirit of systems science. Success will lead to a far more powerful suite of multiscale modeling methodologies and software, ready to address ever more realistic questions from the natural world and from industry.

近年来，化学、物理、生物、材料科学及相关交叉学科的复杂系统建模取得了长足的进步。在本提案感兴趣的领域，量子化学、分子力学和分子动力学、统计和随机方法、动力学网络处理和机器学习等方面的进展正在融合。一种胚胎系统方法正在出现。一些最有趣的前沿工作本质上是跨学科和综合的，需要在空间和时间尺度上跨越大范围的理论和方法。我的研究计划的长期目标是为这种多尺度建模方法的发展做出贡献，以高效的计算机代码实现它们，并将它们应用于复杂的生物和能源相关环境中的催化驱动过程。