Microchemical technology for future energy needs

PI：Dion Vlachos研究所：特拉华州大学提案编号：0651043题目：基于分层多尺度模型的过程工程反应器设计和催化剂发现分别是过程工程和产品工程的例子，这些工程传统上是以非共生的方式进行的。多尺度建模无缝地、动态地跨长度和时间尺度建立模型和现象，从量子尺度到宏观尺度。不同规模的模型的完全耦合可以使人们能够共生地进行过程和产品工程。然而，催化反应器的直接多尺度模拟目前受到其计算强度、模型参数和反应路径的不确定性以及催化过程固有的复杂性的困扰。智力上的功绩。PI一直致力于一个分层的多尺度建模框架，该框架仅在必要的尺度(按需)改进重要的模型和参数，以克服直接多尺度建模的主要挑战(计算强度和固有复杂性)。在这里，他建议扩展它，以实现基于模型的实验设计，目标是在整个实验参数空间中最大化反应和反应器模型的信息含量和保真度。全球验证的模型反过来可以实现基于多尺度模型的最优反应器和催化剂设计。在这个项目中，他将把多尺度模拟与微反应堆中的模型设计实验结合起来。要研究的具体系统是合成气生产氢气的水-气变换(WGS)反应和在可调微反应器中用于提纯氢气的富氢混合物中的CO优先氧化(PROX)。这些反应具有很大的商业价值，也是目前正在积极研究的氢基燃料电池的关键。除了反应器的设计和优化，所提出的框架将为基于多尺度模型的催化剂设计奠定基础。更广泛的影响。这项工作将展示多尺度模拟框架在过程(反应工程)优化中的应用。此外，它将为制定合理的催化剂设计策略这一最终目标迈出第一步。国际学生联合会在教育活动方面有着悠久的传统，包括参与研究生、本科生和代表性不足的学生，以及新课程的开发。PI的小组将多尺度模拟传播给不同的科学界群体(数学家、材料科学家和工程师)是一个持续的过程。例如，国际和平研究所于2005年在AIChE会议范围内共同组织了第一次多尺度模拟专题会议，将多个社区聚集在一起，并组织了专题会议的一次教程和一个关于多尺度建模和模拟的短期课程(可在网上查阅)。他计划继续这些教育和传播途径，并开设一个新的短期课程，内容涉及微型化学系统的多尺度建模，包括工艺和产品工程的概念。

PI: Dion Vlachos Institution: University of DelawareProposal Number: 0651043Title: HIERARCHICAL MULTISCALE MODEL-BASED PROCESS ENGINEERINGReactor design and catalyst discovery are examples of process and product engineering, respectively, which have traditionally been practiced in a non-symbiotic manner. Multiscale modeling links seamlessly and dynamically models and phenomena across length and time scales, spanning from the quantum to the macroscopic scales. The full coupling of models across scales can enable one to carry out symbiotically both process and product engineering. However, direct multiscale modeling of catalytic reactors is currently plagued by its computational intensity, the uncertainty in model parameters and reaction pathways, and the inherently complex nature of catalytic processes. Intellectual Merit. The PI has been working on a hierarchical, multiscale modeling framework that improves important models and parameters at necessary scales only (on-demand) to surmount major challenges (computational intensity and inherent complexity) of direct multiscale modeling. Here, he proposes its extension to enable model-based design of experiments with the objective of maximizing the information content and the fidelity of reaction and reactor models in the entire experimental parameter space. Globally validated models can in turn enable multiscale model-based optimal reactor and catalyst design. In this project he will combine multiscale simulation with model-designed experiments in microreactors. The specific systems to be investigated are the water-gas shift (WGS) reaction for H2 production from syngas and the preferential oxidation (PROX) of CO in H2-rich mixtures for H2 purification in 'tunable' microreactors. These reactions are of substantial commercial interest and a key to the actively researched hydrogen-based fuel cells. Aside from reactor design and optimization, the proposed framework will lay down the foundations for fundamental multiscale model-based catalyst design. Broader Impact. The work will demonstrate the application of multiscale simulation framework to process (reaction engineering) optimization. Furthermore, it will provide a first step toward the ultimate goal of developing strategies for rational catalyst design. The PI has a long tradition in educational activities including involvement of graduate, undergraduate, and underrepresented students, along with the development of new courses. Dissemination of multiscale simulation to a diverse group of scientific communities (mathematicians, materials scientists, and engineers) by the PI's group is an on-going process. As an example, the PI co-organized the first Topical Conference on Multiscale Simulation within the AIChE meeting in 2005, where multiple communities were brought together, as well as a tutorial in the Topical Conference and a short course on multiscale modeling and simulation (available via the web). He plans to continue these educational and dissemination routes and offer a new short course on multiscale modeling of microchemical systems including concepts on process and product engineering.