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

Iowa State University, Ames IA

Investigators

Abstract

ABSTRACT PI: Rodney O. Fox Institution: Iowa State University Proposal Number: 0112571 Major 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.