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

项目编号：CBET-0730612 / cbet -0730369项目负责人：Raman， Venkatramanan / Fox, Rodney o .合作单位：德克萨斯大学奥斯汀分校/爱荷华州立大学纳米技术和工业的一个重要目标是大规模生产纳米粒子，纳米粒子的最终用途是多种多样的，并且在材料加工和材料性能方面具有潜在的革命性。在这个合作研究项目中，研究人员将研究火焰喷雾热解（FSP）作为一种制造掺杂金属氧化物纳米粒子的数值方法，并开发一种预测建模工具。该项目涉及几个要素-湍流火焰，喷雾动力学，热解反应及其相互作用和五个机构：德克萨斯大学奥斯汀分校，爱荷华州立大学，艾姆斯研究实验室，千年无机化学品公司和瑞士联邦理工学院苏黎世（ETH Zurich）。五个子任务（化学机制，粒子演化，火焰/粒子相互作用，模型验证和数据访问工具）分为三个主要研究者。参与者将通过网络基础设施合作实验室进行互动，该实验室本身具有有趣的智力元素。该模型将使用统一的大涡模拟/过滤密度函数方法，目标是优化FSP生产路线，以制造掺杂氧化锆和二氧化钛纳米颗粒，特别是预测FSP反应器中的最终粒径分布。过滤密度函数的概念是一个非常有前途的方法来燃烧LES，提出的工作是互补研究的一个很好的例子。该项目的成功也有望对燃烧湍流建模产生重大影响，适用于诸如火灾动力学和烟尘建模等领域，并扩大对该领域的理解，该研究可以使许多不同的技术学科受益。研究成果将纳入研究生和本科生课程，该项目将培养研究生和本科生研究生。招收妇女和代表性不足的少数民族是这两个机构的目标，利用大学资产招收和就业传统上代表性不足的群体的学生。

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.