Systematic Design of Porous Heterogeneous Hierarchical Materials and Structures to Optimize Reactive Transport Processes

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Many of today's high performance materials are required to perform multiple functions to be most effective for a variety of reactive transport applications such as catalysts for fuel upgrading, adsorbents for carbon dioxide capture, electrodes for batteries, membranes for water treatment or anti-bacterial agents for biomedical applications. The required material systems are often combinations of different materials (heterogeneous) placed at specific locations throughout the system (hierarchical) with controlled pores, channels and active particles. Traditionally such a material is designed for a primary function, such as transport efficiency, with only secondary consideration of other properties such as density or strength. By coupling rigorous computational and experimental methods, a new design approach will be developed that considers both the material properties along with fabrication and structural aspects allowing for the comprehensive tailoring of properties for the materials system for a specific application. The design framework developed in this project is not specific for one material so will have far reaching applications for many complex materials systems for use in biomedical applications to energy systems.To enable a paradigm shift in the design of porous heterogeneous hierarchical materials for reactive transport processes, the PIs have developed an integrated computational and experimental approach. The materials comprise an organic and/or inorganic scaffold designed with multiple levels and distributions of porosities, tortuosities and particle sizes, which are decorated with active sites, often nanoscale inorganic compounds, that can be incorporated during or after "construction" of the scaffold. The PIs will employ materials informatics for the development and analysis of property-structure relationships for materials identification of appropriate scaffold and active site materials. As a fundamental shift from the typical design process, they will also consider the design of the structure of the materials system. A novel design of experiments (DOE) based methodology will be used to optimize the porous materials architecture and active site distribution by integrating computational fluid dynamics studies on the porous reactive transport through the projected material systems. As an integral part of this design methodology, the PIs will develop a DOE approach to the fabrication of porous heterogeneous hierarchical materials that is computationally optimal in terms of design while still being physically manufacturable. This computational design framework will be experimentally validated using renewable fuel upgrading as a sample application, beginning with methane reforming, then with heterogeneous biomass pyrolysis biofuels.