Iowa State-led team uses data and AI to design next-generation organic electronic materials

Iowa State University-led researchers are using data and artificial intelligence to design next-generation organic electronic materials, supported by a four-year, $879,911 grant from the U.S. National Science Foundation. The project, led by Wenjie Xia, associate professor of aerospace engineering at Iowa State, aims to accelerate discovery of high-performance conducting polymers for applications in wearable sensors and bioelectronics.

AMES, Iowa – If you want to make the next generation of wearable sensors, biomedical devices and other bioelectronics, you’re going to need new, high-performance conducting materials. So how do you find new and better materials for your electronic devices? One by one, synthesizing, characterizing and testing a few ideas in the lab? Or unleashing today’s computing tools and going down to the molecules to build predictive models that guide the discovery of new materials? The latter, data-driven, artificial intelligence-enabled, materials-by-design approach is being developed by Iowa State University’s Wenjie Xia and collaborating research teams from the Massachusetts Institute of Technology, the University of Southern Mississippi and the University of Windsor in Canada. Collaborative research grants from the U.S. National Science Foundation https://www.nsf.gov NSF and the Natural Sciences and Engineering Research Council of Canada https://nserc-crsng.canada.ca/en are supporting the project. A four-year, $879,911 NSF grant https://www.nsf.gov/awardsearch/show-award/?AWD ID=2522846 is supporting Xia, an associate professor of aerospace engineering https://www.aere.iastate.edu and overall leader of the project, and his research group’s work to develop computational modeling and data-driven tools and techniques for the project. “We want to leverage data, AI and computational tools to speed up materials design and discovery,” Xia said. Putting molecules together A key to the project’s success is understanding the relationship between the molecular structure of materials and the physical properties and performance of those materials, Xia said. “In this project, we’re concerned about molecular structures, processing, properties and understanding how they ultimately impact material and device performance,” he said. “Essentially, we want to learn how to put the molecules together.” The project focuses on organic, mixed ionic-electronic conducting polymers, which can conduct electronic charge while also transporting charged particles known as ions. Combining electronic conductivity and ion transport is particularly important for bioelectronic applications and can enable a broader range of device functions. By tuning molecular structure and processing conditions, these coupled electronic and ionic transport properties can be controlled to optimize device performance. The researchers said such materials could help create lightweight, flexible – even stretchable – low-cost devices for applications spanning flexible electronics, wearable sensors, bioelectronics and other emerging technologies. “However, improving their performance remains challenging because the relationships among molecular design, processing conditions, and device behavior are not yet well understood,” the researchers wrote in a project summary. The project brings together researchers with complementary expertise: - Xia will lead an Iowa State team working on the computational and data-driven modeling of materials from the molecular scales to their resulting properties. - Simon Rondeau-Gagné of the University of Windsor will lead the design and synthesis of the most promising materials. - Xiaodan Gu of the University of Southern Mississippi will lead the processing of materials. - And Aristide Gumyusenge of MIT will lead device fabrication and testing. Xia said he’s optimistic about the researchers’ ability to develop materials-by-design methods to accelerate discovery of high-performance, conducting polymers. Working together, Xia said they’ll figure out how molecular structures and processing govern materials and device performance. Contacts Wenjie Xia, Aerospace Engineering, wxia@iastate.edu mailto:wxia@iastate.edu , 515-294-6491 Mike Krapfl, News Service, mkrapfl@iastate.edu mailto:mkrapfl@iastate.edu , 515-294-4917