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Dr. Siris Laursen

laursen_3In 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!

JDRD project:
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

LDRD project:
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