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

摘要pi: Rodney O. Fox机构：爱荷华州立大学提案号：01125771信息技术在工程仿真中的应用可以在多个层面上取得重大进展。这些进步对化学过程工业（CPI）工业实践的最终影响将取决于它们对化学过程设计和优化的成功实施。特别是，多相化学反应器领域的进展将取决于可扩展亚网格尺度模型的开发和验证，该模型将具有广泛不同时空尺度的输运和化学过程整合到基于计算流体动力学（CFD）的宏观输运模型中。求解多流体CFD模型的计算成本非常高，复杂多相系统的建模工作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，可以将更详细的微观/中尺度现象的物理和化学包含在多相CFD模拟中。在这个项目中，多流体CFD代码将针对Alpha集群进行优化，以便运行完全解析的规范流模拟。这些高分辨率模拟将包括相间/相内传质的新模型和复杂化学的高效算法。研究结果将用于建立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立大学艾姆斯实验室可扩展计算实验室的计算机科学家合作进行。本实验室在应用集群计算机进行科学和工程问题的数值模拟方面具有丰富的经验。作为愿景2020计划的一部分，CPI已经将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年美国能源部报告《未来化学工业：计算流体动力学技术路线图》中确定的现有CFD模型的缺点。因此，项目结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.