Computationally efficient multiphysics and multiscale modeling approaches applied to porous materials engineering

多孔材料在人造先进技术中的广泛应用源于它们的物理、机械、光学、流体动力学和阻隔特性，这些特性为它们提供了独特的最终用途功能。这些性质主要是由结构之间的相互作用和材料内部发生的传输现象决定的，通常是在不同的空间和时间尺度上。因此，了解这些相互作用以及结构形成对于指导制造商设计高性能材料至关重要。由于这些材料的几何形状复杂，通过数值模拟对其性能进行预测和优化一直是一项棘手的工作。然而，在过去二十年里，数值方法(例如，格子Boltzmann方法(LBM))和高性能CPU和GPU并行计算的最新进展为多孔材料设计开辟了一个新的可能性世界，本项目旨在充分利用它们。目前的建议符合建立一个在多孔材料工程方面拥有独特专业知识的研究小组的长期目标，以使人们能够深入了解：1)各种多孔材料的形成动力学，以及2)它们的结构和最终使用性能之间的关系。为了推进这一目标，下一个5年的研究建议将集中于开发新的计算高效模型，以提高两种具有工业或人体健康意义的特殊多孔材料的性能，即：1)聚合物泡沫塑料在运输、建筑和包装行业用作高效轻质隔热和隔音材料，可产生可观的经济和环境效益，如通过减少燃料消耗减少温室气体和污染物排放；2)由纤维介质制成的防护口罩和口罩，其效率、舒适性和耐磨性可在许多与空气质量有关的工作场所或在病毒爆发期间减少健康和安全问题。这项计划将涉及有助于改善环境和人类健康的材料。预计这将对行业和社会产生值得注意的影响。此外，还将培养3名计算多孔材料工程博士，并通过实习引进5名本科生进行研究。最后，预计建模平台的开源开发将促进学术和产业合作。

The widespread usage of porous materials in man-made advanced technologies arises from their physical, mechanical, optical, hydrodynamic and barrier properties which provide them with unique end-use functionalities. These properties are mainly determined by the interplay between the structures and the transport phenomena taking place within the material, often at different space and time scales. Understanding these interactions as well as the structure formation are therefore essential to guide manufacturers in the design of high-performance materials. Due to the complex geometries of these materials, the prediction and optimization of their performance by numerical simulations has long remained an intractable endeavour. Recent advances in numerical methods (e.g. the Lattice Boltzmann Method (LBM)) and high-performance CPU & GPU parallel computing over the last two decades have however opened a new world of possibilities for porous material design, and this project aims to take full advantage of them. The current proposal falls within the long-term goal of establishing a research group with a unique expertise in porous materials engineering to allow an in-depth understanding of: 1) the dynamics of formation of various porous materials, and 2) the relationships between their structure and end-use performance. To advance towards this goal, the next 5-year research proposal will focus on the development of new computationally efficient models for improving the performance of two specific porous materials having industrial or human health relevance, namely: 1) polymer foams used as efficient and lightweight heat and acoustic insulation materials in transportation, construction and packaging industries which can lead to considerable economic and environmental benefits, such as lower greenhouse gas and pollutant emissions through reduced fuel consumption; 2) protective face masks and respirators made of fibrous media as improving their efficiency, comfort and wearability can reduce health and safety issues in many workplaces concerned with air quality or during viral outbreaks. This program will address materials that can contribute to a better environment and human health. It is expected to have a noteworthy impact on both industry and society. Furthermore, it will train 3 PhDs in computational porous materials engineering and introduce 5 undergraduate students to research through internships. Finally, it is expected that the open-source development of the modeling platform will foster academic and industrial collaborations.