GOALI: Integrating Micro-scale Physical Chemistry, Fluid-Flow and Process Control for Conceptual Design of a New Aluminum Process

摘要：B.研究机构：卡内基梅隆大学提案编号：0457026题目：GOALI：集成微观尺度、物理化学、流体流动和过程控制的新型铝加工工艺的概念设计集成流动、化学反应和相变的工艺在工业中用于生产和加工各种材料。过程模拟可以帮助设计和优化这些过程，以降低成本并改善环境影响参数。然而，为了推进这一工具的应用，有必要找到新的方法，以稳定和一致的方式将中尺度流体流动、微观尺度化学反应和相变与宏观尺度设计和控制方法相结合。PI希望开发一种计算架构，将分布式集群计算机上的现有软件和新软件结合起来。集群计算允许开发过程模块，并通过网络计算以并行方式集成这些模块。本研究的具体目标是开发一种适用于碳热法生产铝的高能化学反应器的建模、放大、设计和控制的计算体系结构。该反应器具有多相、颗粒和复杂的流体流动。该方法通过利用热力学第二定律产生的物理系统的对称性来实现稳定性和计算可扩展性。这种性质适用的其他例子包括流化床反应器、结晶、化学气相沉积、生物反应器、浆料反应器和大量依赖于颗粒处理的工艺。这将是多学科工业/大学计划的一部分，该计划旨在为碳热铝工艺开发一种连贯的设计方法，以便在10年内将其商业化。卡内基梅隆大学的研究人员和ALCOA技术中心的工业研究人员将参与开发工作。智力优势：多尺度建模和分布式计算是当前的研究热点，因为它们有望解决过程设计、气象学、生物医学和工业中的问题。这一领域的进步可以缩短新工艺和新产品开发的准备时间。这项研究是独一无二的，因为它结合了物理定律的行为约束与数学系统理论和并行计算的工具，以一种新颖的方式。通用的结果和理论，从这项研究可以用来设计计算工具，集成新的软件和传统的代码在一个分布式的多尺度simulationsystem.Broader影响：铝是一种重要的包装和运输材料，因为它的耐用性和高强度重量比。这项研究将有助于设计一种新的原铝生产工艺，相对于目前的Hall-Heroult技术，该工艺可将资本、能源和运营成本降低不少于25%。它还将消除含氟气体的排放。铝在汽车应用中由于其重量轻，相对于钢降低了运输成本。

ABSTRACTPI: B. Erik Ydstie and David Roha Institution: Carnegie Mellon UniversityProposal Number: 0457026Title: GOALI: Integrating Micro-scale, Physical Chemistry, Fluid-Flow and Process Control for Conceptual Design of a New Aluminum ProcessProcesses with integrated flow, chemical reaction and phase transition are used in industry to produce and process a variety of materials. Process simulation can help design and optimize such processes to reduce cost and improve environmental impact parameters. To advance application of this tool however, it is necessary to find new ways to integrate meso-scale fluid flow, micro-scale chemical reactions and phase transformations with macro-scale design and control methods in a stable and consistent manner. The PIs want to develop a computational architecture that combines existing and new software on a distributed cluster computer. Cluster computing allows one to develop process modules and integrate these through network computing in a parallel manner. The specific goal of this research is to develop a computational architecture suitable for modeling, scale-up, design and control of a high-energy chemical reactor for carbothermic production of Aluminum. This reactor has multiple phases, particulates and complex fluid flow. The approach achieves stability and computational scalability by exploiting a symmetry property of physical systems that arises from the second law of thermodynamics. Other examples where this property holds include fluid bed reactors, crystallization, chemical vapor deposition, bio-reactors, slurry reactors, and a large number of processes that rely on particulate processing. This will be part of a multi-disciplinary industry/university program, which aims to develop a coherent design methodology for the carbothermic aluminum process in order to bring it to commercialization within 10 years. Researchers at Carnegie Mellon University and industrial researchers at the ALCOA Technical Center will be involved in the development effort. Intellectual Merit: Multi-scale modeling and distributed computation is of great current interest since they promises to address problems in process design, meteorology, bio-medicine and industry. Advances in this area can give shorter lead times in the development of new processes and products. This research is unique since it combines behavioral constraints imposed by the laws of physics with tools from mathematical systems theory and parallel computing in a novel way. Generic results and theory from this research can be used to design computational tools for integrating new software and legacy code in a distributed multi-scale simulation system.Broader Impacts: Aluminum is an important material for packaging and transportation because of its durability and high strength to weight ratio. This research will help design a new process for making primary aluminum, which reduces the combined capital, energy and operating costs relative to current Hall-Heroult technology by no less than 25%. It will also eliminate the emission of fluoride containing gases. Aluminum in automotive applications reduces transportation costs, relative to steel, due to its low weight.