NCSA paves a new way for using geopolymers

11.28.17 -

"It was a perfect recipe," said Dr. Seid Koric, Technical Director for Economic and Societal Impact at the National Center for Supercomputing Applications (NCSA) and Research Associate Professor in the Department of Mechanical Science and Engineering at the University of Illinois. Koric, this year's winner of the Top Supercomputing Achievement award in the annual HPCwire Editors' Choice Awards, teamed up with NCSA Faculty Fellow and PI, Professor Ange-Therese Akono, geopolymers expert Professor Waltraud "Trudy" Kriven and NCSA research scientist Dr. Erman Guleryuz. Their goal is to understand the impact of nanoporosity on stiffness and strength of geopolymers via molecular dynamics and finite element modeling.

Professor Akono sees a great need for geopolymers to address the issue of sustainable and affordable housing. "One of the challenges in affordable housing is finding materials alone for suitable conditions. Geopolymers represent cost effective alternatives. Because the chemistry of geopolymers is so versatile, we can cast geopolymers by using local solutions, with less of a carbon footprint than concrete and in less time," said professor Akono.

Geopolymer composites are a novel class of inorganic, nano-porous polymeric hybrids known for their high threshold for heat and anti-corrosive qualities with a potential for high strength and high strength-to-weight ratio. An inherent challenge to their novelty is the lack of long-term data. "We're still inventing the futures of geopolymers," said professor Kriven, winner of the Mueller Award for her twenty-year work on geopolymers.

Additionally, what makes them of particular interest in industry is their versatility and efficiency when compared to cement. Beyond housing, Kriven sees potential for geopolymers in renewable energy storage, military, road repair, emergency housing, levees and a more environmentally friendly substitute for all concrete.

Akono set out to use finite element analysis and molecular dynamics at extreme scales to investigate the processing microstructure properties relationships in inorganic geopolymer cements from the nanometer length scale up to the macroscopic length-scale using numerical modeling from results of multi-scale experiments using NCSA's Blue Waters supercomputer.

"We want to understand the basic behavior of the geopolymer matrix," said Akono, "and we needed a supercomputer to carry it out and measure the response of a material from nano to macro level. Blue Waters provided great resources to bridge the gap with computing power."

They used Blue Waters to produce a 3D framework that can be used to design strong geopolymer composites with a wide range of application including advanced low-emitting construction materials, recycling of type F fly ash, low-level radioactive waste encapsulation, fire- and corrosion-resistant coatings and thermal barrier coatings. "Parallel processing and memory were key to this project," said Koric, "and so was memory." Blue Waters has more memory and faster data storage than any other open system in the world. Koric and Guleryuz helped write the Blue Waters allocation proposal for time on the supercomputer, which led to this work being presented in four conferences, and a journal submission. Less than a year since they began their research, Akono's group wrote a joint proposal for funding by the National Science Foundation (NSF). Their work, Multi-scale and Multi-physics Modeling of Na-PS Geopolymer Cement ​Composites was awarded funding in September 2017.

Looking to the future, Koric says he hopes to apply the success of this collaboration to NCSA's industry partners. "One more thread that we haven't tried yet, is the idea is to introduce our industry partners to this material, for concrete and construction materials."

National Science Foundation

Blue Waters is supported by the National Science Foundation through awards ACI-0725070 and ACI-1238993.