CFD Simulation of Chemical Reactors: Development and Experimental Validation of Micromixing Models for Product Selectivity (TSE99-F)

减少因产品选择性差而造成的污染和有毒副产品是发展环境友好、可持续的化学工艺的关键一步。 基于计算流体动力学（CFD）的宏观模型具有改进化工过程工业中的过程设计的潜力。 然而，使用计算流体动力学减少污染和有毒副产品所造成的不良产品的选择性的最终效用取决于微观混合模型的开发和验证需要描述的湍流混合和化学反应之间的复杂的相互作用在亚网格尺度。 迄今为止，没有详细的实验数据的湍流场和浓度场的液相化学反应器内的模型验证。 在该研究项目中，PI计划通过获得明确定义的反应堆几何结构（即，通道流反应器）在仔细控制的操作条件下，使用粒子图像测速（PIV）和平面激光诱导荧光（PLIF）。 此外，为了提取PIV/PLIF无法轻易测量的流量统计数据，将对相同的反应堆几何形状进行直接数值模拟（DNS）和大涡模拟（LES）。 这些数据将用于验证湍流输送和化学源项的CFD模型。 如果成功，该项目将为液相化学反应器的CFD模型验证提供详细的数据。该实验设施将与陶氏化学公司的研究人员合作设计和建造。 作为Vision 2020计划的一部分，陶氏已将CFD验证确定为先进化学反应器设计的重要长期目标。 一个PI自1992年以来一直与陶氏化学合作进行化学反应器的CFD建模，该项目直接解决了在早期工业合作中发现的现有CFD模型的缺点。 因此，该项目将对与源头预防和避免污染有关的工业问题产生影响。

The reduction of pollution and toxic byproducts caused by poor product selectivity is a critical step towards the development of environmentally-friendly, sustainable chemical processes. Macroscopic models based on computational fluid dynamics (CFD) have potential for improving process design in the chemical process industry. However, the ultimate utility of using CFD for reducing pollution and toxic byproduct caused by poor product selectivity depends on the development and validation of micromixing models needed to describe the complex interactions between turbulent mixing and chemical reactions at the sub-grid scale. To date, no detailed experimental data for both the turbulent flow field and the concentration fields inside of a liquid-phase chemical reactor are available for model validation. In this research project, the PI's plan to address this significant shortcoming by obtaining such data for a well-defined reactor geometry (i.e., a channel-flow reactor) under carefully controlled operating conditions using particle-image velocimetry (PIV) and planar laser-induced fluorescence (PLIF). In addition, in order to extract flow statistics that cannot easily be measured with PIV/PLIF, direct numerical simulations (DNS) and large-eddy simulations (LES) will be performed for the same reactor geometry. These data will be employed to validate CFD models for turbulent transport and the chemical source term. If successful, the project will provide detailed data for CFD model validation of liquid-phase chemical reactors.The experimental facility will be designed and built in collaboration with researchers at The Dow Chemical Company. As part of the Vision 2020 initiative, Dow has identified CFD validation as an important long-term goal towards advanced chemical reactor design. One PI has collaborated with Dow since 1992 on CFD modeling of chemical reactors and this project directly addresses shortcomings of existing CFD models that were identified in earlier industrial collaborations. The project will thus have an impact on industrially relevant issues related to pollution prevention and avoidance at the source.