Transport and Reactions in Complex Heterogeneous Multiphase Systems

该项目的目标是基于数学、物理和热力学原理，为复杂的多相多相系统中的传输和反应建立一个可靠的、理论的和计算的框架。该项目由两个主题组成，贯穿始终：1.燃料电池催化剂的新的、有效的宏观传输配方的建模和分析，与完全分辨微观尺度的模型相比，该模型允许可靠、高效和低维的计算方案。2.发展了复杂多相多相体系中输运和反应的多尺度计算框架。该项目应用了严格的数学和物理模型，采用了最先进的方法，例如基于变分、梯度流、统计力学和热力学的变分、物理和热力学分析，以及允许可靠和有效地离散复杂的多相系统的新的计算方法。其最终目的是对复杂的多相多相系统进行系统和预测性的理论和计算分析以及优化，目的是通过一种新的和通用的计算多尺度框架来降低材料成本和延长寿命。因此，拟议工作的结果将指导实验，以获得对基本的化学、物理和热力学过程的基本理解，但最终应推荐新的设计规则、材料、几何形状、过程和操作策略，以及新的测量技术。最后，该项目为后续的随机复杂多相多相系统的理论和计算研究奠定了基础，这些系统在许多应用中都是自然存在的。

The goal of this project is to develop a reliable, theoretical, and computational framework for transport and reactions in complex heterogeneous multiphase systems based on mathematical, physical, and thermodynamic principles.The project consists of two main themes with cross-linking throughout: 1. Modelling and analysis of novel, effective macroscopic transport formulations for catalysts in fuel cells that allow for reliable, efficient, and low dimensional computational schemes in contrast to models fully resolving the microscale. 2. Developing a novel computational multiscale framework for transport and reactions in complex heterogeneous multiphase systems. The project applies rigorous, mathematical and physical modelling with state-of-the-art methodologies such as variational, physical, and thermodynamic analysis based on calculus of variations, gradient flows, statistical mechanics and thermodynamics as well as novel computational approaches allowing for the reliable and efficient discretisation of complex heterogeneous multiphase systems. The ultimate aim is the systematic and predictive theoretical and computational analysis as well as the optimization of complex heterogeneous multiphase systems with the goal of reducing material costs and of increasing longevity by a novel and general computational multiscale framework. As a consequence, the results from the proposed work shall guide experiments for gaining fundamental understanding of the underlying chemical, physical, and thermodynamic processes but shall ultimately recommend new design rules, materials, geometries, processes and operation strategies, as well as novel measurement techniques. Finally, this project builds the fundamental basis for the subsequent theoretical and computational investigation of random complex heterogeneous multiphase systems which naturally occur in many applications.