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

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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).