ITR/AP (ENG) Simulation of Multiphase Chemical Reactors using Multi-Fluid Models with Interphase Mass Transport and Complex Chemistry

罗德尼·O·福克斯研究所：爱荷华州立大学提案编号：0112571信息技术在工程模拟中的应用有望在多个层面上取得重大进展。这些进步对化工过程工业实践(CPI)的最终影响将取决于它们在化工过程设计和优化方面的成功实施。特别是，多相化学反应器领域的进展将取决于可伸缩亚网格尺度模型的开发和验证，该模型将具有很大不同时间和空间尺度的输送和化学过程整合到基于计算流体动力学(CFD)的宏观输送模型中。求解多流体CFD模型的计算成本很高，而复杂多相系统的建模工作一直受到现有计算资源和数值算法的限制。多处理器计算机现在有足够的内存、带宽和处理器速度，允许在多相CFD模拟中包括更详细的微/中尺度现象的物理和化学。在这个项目中，多流体CFD代码将针对Alpha集群进行优化，以便运行典型流动的完全解析模拟。这些高分辨率的模拟将包括新的相间/相内传质模型和复杂化学的有效算法。这些结果将被用来开发基于雷诺平均多流体模型的“宏观”CFD模型，该模型将适用于全尺寸化学反应器。代码优化将与爱荷华州大学校园艾姆斯实验室的可伸缩计算实验室的计算机科学家合作进行。这个实验室在将集群计算机应用于科学和工程问题的数值模拟方面具有经验。作为2020年远景计划的一部分，CPI已将CFD确定为先进化学反应器设计和优化的重要工具。该项目直接解决了1999年能源部报告《未来的化学工业：计算流体动力学的技术路线图》中确定的现有CFD模型的缺陷。因此，项目成果将对与多相反应堆设计和优化有关的工业相关问题产生直接影响。

ABSTRACTPI: Rodney O. Fox Institution: Iowa State University Proposal Number: 0112571Major advances in the application of information technology to engineering simulation can be expected at a number of levels. The ultimate impact of such advances on industrial practice in the chemical process industry (CPI) will depend on their successful implementation for chemical process design and optimization. In particular, progress in the field of multiphase chemical reactors will depend on the development and validation of scalable subgrid-scale models that integrate transport and chemical processes with widely different temporal and spatial scales into macroscopic transport models based on computational fluid dynamics (CFD). The computational cost of solving multi-fluid CFD models is very high and modeling efforts for complex multiphase systems have been limited by the available computing resources and numerical algorithms. Multiprocessor computers now have sufficient memory, bandwidth, and processor speed to permit more detailed physics and chemistry of micro/mesoscale phenomena to be included in multiphase CFD simulations. In this project, multi-fluid CFD codes will be optimized for an Alpha cluster in order to run fully-resolved simulations of canonical flows. These high-resolution simulations will include new models for inter/intraphase mass transfer and efficient algorithms for complex chemistry. The results will then be employed to develop "macroscopic" CFD models based on Reynolds-averaged multi-fluid models that will be applicable to full-scale chemical reactors. Code optimization will be carried out in collaboration with computer scientists at the Scalable Computing Laboratory at Ames Laboratory on the Iowa Sate university campus. This laboratory has experience in the application of cluster computers to the numerical simulation of scientific and engineering problems. As part of the Vision 2020 initiative, the CPI has identified CFD as an important tool for advanced chemical reactor design and optimization. This project directly addresses shortcoming of existing CFD models that were identified in the 1999 DOE report Chemical Industry of the Future: Technology Roadmap for Computational Fluid Dynamics. The project results will thus have a direct impact on industrially-relevant issues related to multiphase reactor design and optimization.