Collaborative Research: Development of a Predictive Multiphysics Computational Model for Nanoparticle Synthesis Using Flame-Spray Pyrolysis

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Award AbstractProposal Number: CBET-0730612 / CBET-0730369Principal Investigator: Raman, Venkatramanan / Fox, Rodney O.Affiliation: University of Texas at Austin / Iowa State UniversityProposal Title: Collaborative Research: Development of a Predictive Multiphysics Computational Model for Nanoparticle Synthesis Using Flame-Spray PyrolysisAn important goal for nanotechnology and for industry in general is the large-scale production of nanoparticles, whose ultimate uses are many and potentially revolutionary with respect to materials processing and material properties. The investigators in this collaborative research program will study flame spray pyrolysis (FSP) numerically as a means of manufacturing doped metal-oxide nanoparticles, developing a predictive modeling tool. The project involves several elements - turbulent flame, spray dynamics, pyrolysis reaction and their mutual interactions and five institutions the University of Texas Austin, Iowa State University, Ames Research Laboratory, Millennium Inorganic Chemicals, Inc., and the Swiss Federal Institute of Technology Zurich (ETH Zurich). Five sub-tasks (chemical mechanism, particle evolution, flame/particle interaction, model validation and data access tool) are divided among the three lead investigators. The participants will interact through a cyberinfrastructure collaboratory that has intellectually interesting elements in itself. The proposed model will use a unified Large Eddy Simulation / Filtered Density Function approach with a goal of optimizing FSP production routes for manufacture of doped zirconia and titanium dioxide nanoparticles, specifically prediction of final particle size distribution in FSP reactors. The filtered density function concept is a very promising approach to combustion LES, and the proposed work is an excellent example of complementary studies.The success of this project is also expected to have a significant impact on combustion-turbulence modeling, applicable to fields such as fire dynamics and soot modeling, and to expand understanding in an area where the research can benefit many diverse technological disciplines. Research results will be integrated into graduate and undergraduate curricula, and the project will train graduate and undergraduate research students. Recruitment of women and under-represented minority is a goal in both institutions, leveraging university assets for recruitment and employment of students from traditionally underrepresented groups.