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

减少产品选择性差造成的污染和有毒副产品是开发环保、可持续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学加工行业的工艺设计的潜力。 然而，使用 CFD 减少由于产品选择性差而造成的污染和有毒副产品的最终效用取决于微混合模型的开发和验证，该模型需要描述子网格尺度下湍流混合和化学反应之间的复杂相互作用。 迄今为止，还没有液相化学反应器内湍流场和浓度场的详细实验数据可用于模型验证。 在该研究项目中，PI 计划通过使用粒子图像测速 (PIV) 和平面激光诱导荧光 (PLIF) 在严格控制的操作条件下获取明确的反应器几何形状（即通道流反应器）的此类数据来解决这一重大缺陷。 此外，为了提取无法通过PIV/PLIF轻松测量的流量统计数据，将对相同的反应器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传输和化学源项的 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，陶氏化学已将 CFD 验证确定为先进化学反应器设计的重要长期目标。 一位 PI 自 1992 年起就与陶氏化学合作开展化学反应器 CFD 建模，该项目直接解决了早期工业合作中发现的现有 CFD 模型的缺陷。 因此，该项目将对与源头污染预防和避免相关的工业相关问题产生影响。

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.