by Theresa Pepin
Trial-and-error and best-educated-guess still make up a large part of development efforts in technology: from long experience with existing matter, we continue to mix and modify to attain better results.
But with the goal of “rational (or directed) design,” scientists today seek a far more fundamental understanding that will allow them to craft new materials, atom-by-atom, with select properties and functions not found in nature.
Thomas Edison famously toiled and tinkered to invent many of the devices that underlie modern life and work. His basic developmental approach continues to the present day and has progressed to ever more wondrous applications of materials for new inventions and products. But catalysis science—the study of “catalysts” for chemical processes that are essential to our core industrial and energy economy—is now focused on a revolutionary new approach called rational (or “directed”) design.
Siris Laursen tackles that Grand Challenge of catalysis science with a combination of state-of-the-art experimentation and theoretical modeling at the resolution of atoms and electrons, which promises to greatly advance the goal of rational design. Only through genuine breakthroughs in technology at this fundamental level will our country remain in the vanguard as an industrial leader and realize a clean, sustainable energy future by greatly improving energy efficiency; expanding storage, distribution, and use options; and mitigating environmental impacts.
Insights achieved in this project have the potential to enable the rapid development of bio-refineries for producing carbon-dioxide-neutral transportation fuels and chemicals from waste woody biomass, as well as wholly new processes for harvesting and storing solar energy in a form of liquid alcohol that is easily stored and transported using existing fuels infrastructure.
No small potatoes here. But can we truly achieve what sounds a good bit like the wizardry of Merlin the Magician?
Indeed, there is a good deal of hope in quarters such as the U.S. Department of Energy that substantial progress can be made because of many recent and emerging advances in experimentation, theory, and computation.
In their collaboration with LDRD lead Matthew Reuter, Laursen and his team, including graduate student Samiksha Poudyal and undergraduate Daniel Lawhon, will implement newly developed calculation techniques for advanced nanoscale catalytic materials using the Kraken supercomputer. Laursen’s expertise in experimental techniques provides the opportunity to verify and validate Reuter’s computational algorithms for simulating large nanoscale systems.
Both Laursen and Reuter hope to build the foundation for continuing collaboration between UT and ORNL in catalysis and computational nanoscience. As Reuter says, “The ability for my research to guide [Siris] Laursen’s experiments and for his research to suggest new theory showcases a high level of potential collaboration.”
Edison himself would cheer them on!
Developing a fundamental framework based on Green’s function electronic structure calculations to rapidly calculate the composition and thermodynamics of ionic solid surfaces for applications in heterogeneous catalytic reactions
Siris Laursen, UT Chemical and Biomolecular Engineering Department
An accurate and efficient computational methodology for simulating disordered nanoscale materials: toward the rational design of better batteries
Matthew Reuter, ORNL Computer Science and Mathematics Division and Center for Nanophase Materials Sciences