Designing heterogeneous hierarchical material systems: a holistic approach to structural and materials design
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rtificial Intelligence Research Letter
Designing heterogeneous hierarchical material systems: a holistic approach to structural and materials design Emily Ryan, Department of Mechanical Engineering, Boston University, Boston, MA, USA Zoe A. Pollard, Department of Biological and Environmental Engineering, Cornell University, Ithaca, NY, USA Quang-Thinh Ha, Department of Mechanical Engineering, Boston University, Boston, MA, USA Athar Roshandelpoor, Division of Systems Engineering, Boston University, Boston, MA, USA Pirooz Vakili, Department of Mechanical Engineering, Boston University, Boston, MA, USA; Division of Systems Engineering, Boston University, Boston, MA, USA Jillian L. Goldfarb, Department of Biological and Environmental Engineering, Cornell University, Ithaca, NY, USA Address all correspondence to Emily Ryan at [email protected] (Received 15 February 2019; accepted 30 April 2019)
Abstract Many materials systems comprise complex structures where multiple materials are integrated to achieve a desired performance. Often in these systems, it is a combination of both the materials and their structure that dictate performance. Here the authors layout an integrated computational–statistical–experimental methodology for hierarchical materials systems that takes a holistic design approach to both the material and structure. The authors used computational modeling of the physical system combined with statistical design of experiments to explore an activated carbon adsorption bed. The large parameter space makes experimental optimization impractical. Instead, a computational–statistical approach is coupled with physical experiments to validate the optimization results.
Introduction Material design has traditionally taken an experimental trial and error approach where a researcher selects a fabrication technique and feedstocks, makes materials, and compares materials’ performance in a selected application. Even in simple materials systems, such as designing biomass-based activated carbons (ACs) for adsorption, this is a daunting task.[1] However, many materials systems of interest in the medical, energy, electronics, and other fields involve integrating complex structures, composites, and active sites to achieve a desired performance. Material structure ranges from atomic to the macro-scale, and features at each level are critically important in heterogeneous hierarchical materials systems where reactive mass transport through the structure is central to performance.[2] Atomic and molecular structure is integral to material properties and behavior, including catalytic activity,[3] and has been a central area of research in materials science.[4] Mesoand macro-scale structures consider the “physical” description of the material, describing porosity, surface area, and the atomic/molecular-scale materials’ locations on the porous scaffold material. Hierarchical materials are deployed in electrochemical systems,[5,6] synthetic biology,[7] sensor design,[8,9] fuel processing,[10,11] and many other fields. For instance, in batte
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