Researchers mimic Legos for molecular building blocks, earn $411,000 NSF grant

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On June 28, 2018

Dr. Choudhury (center) explains to graduate students Srikanth Balijapelly (left) and Prashanth Sandineni (right) how to mount crystal in a single-crystal X-ray diffractometer to create fixed molecular blocks used to accelerate the discovery of new materials.

Scientists at Missouri S&T are drawing inspiration from toy building blocks to create fixed molecular units used to accelerate the material discovery process known as rational design. They’ll use these “molecular blocks” to discover highly ionic conductive materials that could be used to make today’s much sought after all-solid-state lithium batteries.

“In the materials and solid state chemistry community, there’s always a desire to make materials in a more rational, predictable way,” says Dr. Amitava Choudhury, associate professor of chemistry. “And the all-solid-state battery is a hot research area right now — it’s the holy grail of lithium batteries. The right discovery could enable the use of solid-state batteries in hybrid or full-electric vehicles, or anywhere that safety predominates, because the all-solid-state versions will be less flammable than current lithium batteries.” Today’s lithium batteries are made with electrolytes composed of combustible solvents, he adds.

The discovery of new materials with the optimum chemical properties is a slow, tedious process driven by the scientist’s intuition and painstaking trial-and-error experiments. Choudhury, associate professor of chemistry and principal investigator, and Dr. Aleksandr Chernatynskiy, assistant professor of physics and co-investigator, have been awarded a $411,000 grant from the National Science Foundation’s Solid State and Materials Chemistry Program to improve the way materials are invented.

The researchers aim to accelerate the discovery process by combining experiments with a theoretical modeling approach that uses fixed molecular units.

The molecular units function like toy building blocks that come in various shapes and sizes and can be connected in different, but predictable ways.

“Instead of using direct chemical elements in our experiments, which are very reactive at high temperatures and can result in undesired products, we’ll use pre-determined molecular building blocks, which can be connected only in certain ways that allow us to direct our results,” says Choudhury.

Chernatynskiy, a theoretical physicist, will calculate the interactions of the different molecular building blocks to predict the most stable outcomes that can be derived from those units. His theoretical tools can also determine where adjustments need to be made to produce the best-performing materials, which will reduce repetitive experiments, saving research and development time and money.

The grant project, “Designing complex chalcogenides through building block approach,” begins Aug. 1, 2018, and runs until July 31, 2021. In addition to Choudhury and Chernatynskiy, the research team will include a post-doctoral fellow, graduate students from chemistry and physics programs and several undergraduate students.

Knowledge acquired from the interdisciplinary project will be integrated into undergraduate- and graduate-level courses. The team will also offer workshops to area high school students and their teachers, to demonstrate the application of the rationally designed materials in lithium batteries.

“After documenting my results of rational materials design over the last two to three years, I’m excited to pursue this project in more depth with our team and look forward to our discoveries. I appreciate the academic support shown by the chemistry and physics departments at S&T, and of course, the NSF,” says Choudhury.


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One thought on “Researchers mimic Legos for molecular building blocks, earn $411,000 NSF grant”

  • David G. Sizemore says:

    Congratulations for a novel approach. In essence it seems as if harnessing child-like creativity to modern problems and opportunities leads to adult progress. Given that we are often urged to grow up, perhaps we need to strive to keep some of our childhood curiosity!

    MO S&T is certainly a great place to grow and benefit all.