CAREER: A Multiscale Hierarchical Approach to Reaction Processes and Its Integration Into the Curriculum

摘要 CTS-9702615 基于对分子现象的理解，设计和控制大规模化学过程的愿望，因此，从“第一原理”到为不同领域（如超导性，铁磁性，选择性催化和分离）微制造具有原子分辨率的新材料是化学工程的未来趋势之一。 这一新趋势发展的一个因素是计算能力的革命，它为纳米长度尺度和皮科到纳秒时间尺度的建模打开了视野。 尽管在不同的反应器长度尺度上有许多可用的模型，但不存在通用的工程策略来设计基于分子尺度控制策略的均相-非均相反应器，也不存在通用的工程策略来教导未来的工程师如何将分子与宏观尺度联系起来。 PI计划将最先进的连续流体相模型和多组分反应流的分子模拟相结合，并进行实验验证。 具体的研究目标包括：（1）开发有效的Monte Carlo模拟（更高层次的模型），可以处理多组分表面反应系统和表面不均匀性（例如，吸附物-吸附物相互作用和表面动力学）。 (2)通过将表面蒙特卡罗模拟与现有详细的连续介质流体力学-多组分输运-使用混合模型的详细气相动力学模型联系起来，将多个反应堆规模结合起来。 (3)通过精心设计的实验来验证所提出的方法。 新的方法将被应用到甲烷氧化和选定的子系统，同时考虑贵金属：选择性，安全性和环境方面。 这些问题对于部分氧化反应器（例如，天然气转化为合成气或甲醇，丙烯转化为环氧丙烷等）以及用于产生具有减少的污染物的能量的完全氧化反应器（例如，催化燃气轮机）。 该方法融入课程，通过一个新的课堂模式（由通用电气公司资助）的交互式计算和可视化，将培养未来的工程师与决策的设计技能多尺度过程。 具体的教育目标包括：（1）通过将研究多尺度分层策略融入现有课程，让学生参与研究活动，提高学生对现实生活中的开放性问题的设计决策技能。 (2)研究一种新的评估方法，并通过互动计算和可视化的新课堂模式提高学生的积极参与来改善教学技术。 (3)将研究方法应用于无机材料合成的新课程（为本科生和研究生一年级的选修课）。

Abstract CTS-9702615 The desire to design and control large scale chemical processes based on an understanding of molecular phenomena, and therefore, from "first principles" and to microfabricate new materials with atomic resolution for diverse areas such as superconductivity, ferromagnetism, selective catalysis, and separations is one of the future trends in chemical engineering. A factor in the development of this new trend is the revolution in computational capabilities which has opened the horizon to modeling of nanometer length scales and pico to nanosecond time scales. Despite the many available models at different reactor length scales, no general engineering strategies exist for designing homogeneous-heterogeneous reactors based on a molecular scale control strategy and for teaching future engineers how to link molecular with macroscopic scales. The PI plans a research program of integrating continuum state-of-the-art fluid-phase models and molecular simulations for multicomponent reacting flows and experimentally validating them. The specific research objectives include: (1) To develop efficient Monte Carlo simulations (higher hierarchical level models) which can handle multicomponent surface reaction systems and surface inhomogeneities (e.g., absorbate-adsorbate interactions and surface dynamics). (2) To integrate multiple reactor scales by linking surface Monte Carlo simulations with existing detailed continuum fluid mechanics -- multicomponent transport -- detailed gas-phase kinetic models using hybrid models. (3) To validate the proposed methodology with well-designed experiments. The new methodology will be applied to methane oxidation and selected subsystems over noble metals to consider simultaneously: selectivity, safety, and environmental aspects. Such problems are of significance to partial oxidation reactors )e.g., conversion of natural gas to synthesis gas or methanol, propylene to propylene oxide, etc.) and complete oxidation reactors for energy productio n with reduced pollutants (e.g., catalytic gas turbines). The integration of the methodology into the curriculum, through a new classroom model (funded by General Electric) of interactive computing and visualization, will train future engineers with decision making by design skills on multiscale processes. Specific educational objectives include: (1) To improve the decision making by design skill of students on real-life, open-ended problems by integrating the research multiscale hierarchical strategy into existing courses and engaging students in research activities. (2) To examine a new evaluation method and improve teaching techniques by increasing active participation of students through a new classroom model of interactive computing and visualization. (3) to employ the research methodology into a new course on the synthesis of inorganic materials (to be an elective for undergraduate and first-year graduate students).