Oak Ridge National Laboratory (ORNL) in cooperation with the U.S. Department of Energy conducts a broad range of theoretical and computational research in materials sciences. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental understanding and basis for long term solutions to our energy problems, to near term work addressing our nation's most pressing energy and security needs.

Research Highlights

Tailoring Plastics to Soak up Carbon Dioxide

Achievement: Designed a polymer for selective and reversible carbon dioxide (CO2) capture.

Significance and Impact: The new polymer that is based on amidines can provide a more efficient alternative to conventional polyethyleneimine (...

Theoretical Study of the Initial Stages of Self-Assembly of a Carboxysome’s Facet

Achievement: Devised a novel and accurate computational technique for investigating the self-assembly of large macromolecules, and used this method to reveal the initial stages of self-assembly of the carboxysome, the prototype bacterial micro-compartment.


Theory meets experiment: structure-property relationships in an electrode material for solid-oxide fuel cells

Fuel cell technology is one potentially very efficient and environmentally friendly way to convert the chemical energy of fuels into electricity. Solid-oxide fuel cells (SOFCs) can convert a wide variety of fuels with simpler, cheaper designs than those used in liquid electrolyte cells...