Multiscale modeling of (bio)catalytic systems

近年来，复杂系统的建模在化学、物理、生物、材料科学及相关交叉学科中取得了长足的进步。在这项提议感兴趣的领域，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方面的进展正在合并。一种胚胎系统的方法正在出现。一些最有趣的前沿工作是跨学科和综合性的，需要跨越空间和时间尺度的大范围的理论和方法。我的研究计划的长期目标是促进这种多尺度建模方法的发展，促进它们在有效的计算机代码中的实施，并将它们应用于复杂生物和能源相关环境中的催化驱动过程。*成功将导致更好地理解生物系统，了解生化反应如何与细胞成分的更大尺度特性相耦合，以及它们如何协同工作。*这些方法也可以用来理解现实条件下的石油化学，如稠油矿床或油砂中的石油化学。新的超分散催化剂将通过计算-实验相结合的方法进行设计，以便一些重要的化学过程可以在地下进行，对环境的影响较小。*拟议的研究将扩大复杂催化体系领域的建模方法和相关软件的能力。我们的努力将以这样一种信念为指导：本着系统科学的精神，最有希望的机会将涉及跨学科、综合、模块化、多尺度和多技术的方法。成功将带来更强大的多尺度建模方法和软件套件，随时准备解决来自自然界和工业界的更现实的问题。

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.********