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其物理、机械、光学、流体动力学和屏障特性，这些特性使它们具有独特的最终用途功能。这些性质主要是由结构和发生在材料内部的传输现象之间的相互作用决定的，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。由于这些材料的复杂几何形状，通过数值模拟来预测和优化它们的性能一直是一个棘手的问题。然而，在过去二十年中，数值方法（例如晶格玻尔兹曼方法（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。目前的提案属于建立一个具有独特的多孔材料工程专业知识的研究小组的长期目标，以便深入了解：1)各种多孔材料的形成动力学，以及2)它们的结构与最终使用性能之间的关系。为了实现这一目标，下一个5年研究计划将侧重于开发新的计算效率模型，以改善与工业或人类健康相关的两种特定多孔材料的性能，即：1)聚合物泡沫作为高效轻质隔热和隔音材料应用于交通运输、建筑和包装行业，可带来可观的经济和环境效益，如通过减少燃料消耗降低温室气体和污染物排放；2)由纤维介质制成的防护口罩和呼吸器提高了其效率、舒适性和可穿戴性，可以减少许多与空气质量有关的工作场所或病毒爆发期间的健康和安全问题。该方案将解决有助于改善环境和人类健康的材料。预计将对产业和社会产生重大影响。培养3名计算多孔材料工程博士，引进5名本科生实习研究。最后，预计建模平台的开源开发将促进学术和工业合作。

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.