Numerical simulation techniques for the efficient and accurate treatment of local fluidic transport processes together with chemical reactions

用于高效、准确地处理局部流体传输过程和化学反应的数值模拟技术

• 批准号: 256652799
• 负责人: Professor Dr. Stefan Turek
• 金额: --
• 依托单位: Lehrstuhl III: Angewandte Mathematik und Numerik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/256652799?language=en
• 关键词: Numerical; simulation; techniques; efficient; accurate

This project is concerned with the development and software realization of numerical simulation techniques which allow a detailed analysis of the local hydrodynamics of (multiphase) flow problems and their interplay with chemical reactions. Since the scientific challenges regarding the modeling and detailed analysis of the fluidic transport processes in chemically reactive (bubble) flows are mainly related to the interaction of processes with very different scales in space and time, special approaches and techniques from chemistry (reaction mechanisms and kinetics of the chemical reaction networks), chemical engineering (experimental design regarding flow and mass transfer measurements and operational conditions of the reactors regarding selectivity and yield) and mathematics (numerical simulations) and their interactions are required. The validation of the new simulation tools using benchmark computations and experimental data w.r.t.realistic parameters and flow conditions, which are being provided by the cooperation partners from chemistry and chemical engineering in this SPP, is one of the central points of the project.While in the first period of the project we were mainly focused on the fluidic behavior of the so-called `Superfocus Mischer' (Leading Experiment I) as an example for a geometrically complex configuration dealing with miscible fluids and species undergoing chemical reactions, the developed single-phase methods are currently being extended towards gas-liquid flows (including also aspects of electromobility). We have established a robust and highly accurate numerical framework governing the hydrodynamics, which is an inevitable component determining the overall performance and accuracy of the corresponding computational approach and its practical realization. Combination of the so far achieved developments into a common framework and its application for the Leading Experiment II `Taylor Flow Capillary' are the main highlights for the second period of the project.

该项目涉及数值模拟技术的开发和软件实现，这些技术可以详细分析（多相）流动问题的局部流体动力学及其与化学反应的相互作用。由于化学反应（气泡）流中流体传输过程的建模和详细分析的科学挑战主要与空间和时间尺度非常不同的过程的相互作用有关，因此化学的特殊方法和技术（化学反应网络的反应机理和动力学），需要化学工程（关于流动和质量传递测量的实验设计以及关于选择性和产率的反应器操作条件）和数学（数值模拟）及其相互作用。使用基准计算和实验数据对新的模拟工具进行验证，这些数据是由来自化学和化学工程的合作伙伴在本SPP中提供的真实参数和流动条件，是该项目的中心点之一。在项目的第一阶段，我们主要关注所谓的“超聚焦Mischer”的流体行为。（主导实验I）作为处理可混溶流体和经历化学反应的物质的几何复杂配置的示例，所开发的单相方法目前正被扩展到气液流（也包括电迁移率的方面）。我们已经建立了一个强大的和高精度的数值框架管理的流体力学，这是一个不可避免的组成部分，确定相应的计算方法的整体性能和精度及其实际实现。将迄今取得的进展合并为一个共同框架，并将其应用于第二个主要实验“泰勒流动毛细管”，是该项目第二阶段的主要亮点。