Illinois chemical and biomolecular engineering professor Alex Mironenko, center, with graduate students Jiqing Zhuang and Lanie Leung. Credit: University of Illinois at Urbana-Champaign
University of Illinois Urbana-Champaign researchers have developed a novel theoretical framework which could cut costs and complexity of predicting chemical reaction energetics. The framework, which maintains a high level of accuracy, could one day replace current computation methods used in quantum chemistry.
Published in The Journal of Chemical Physics, the core of work lies in the independent atom reference state in the density functional theory (DFT) framework. The framework offers a new technique for computing the energy required to break chemical bonds, a calculation critical to understanding and designing chemical reactions and catalysts.
Traditional techniques often rely on solving complicated equations to describe electron interactions in molecules. In contrast to this, the framework developed by the team allows for significant simplification of the mathematical expressions, offering a computationally affordable alternative.
"Methods for predicting chemical reactivity of molecules and materials are based on quantum mechanics, the branch of science that is able to realistically describe the behavior of electrons on very tiny scales," said biomolecular engineering professor Alexander V. Mironenko. "Conventional quantum methods are very expensive because molecules and materials typically contain a lot of electrons, and it is very difficult to keep track of them and their interactions."
To validate the model the team compared their predictions to traditionally calculated predictions of well-known molecules such as oxygen, nitrogen, and fluorine. They successfully reproduced bond lengths and energy curves with excellent accuracy, not only matching the performance of traditional methods, but in some cases exceeding their performance.
"This is career-defining work," Mironenko added. "If each subsequent developmental step proves as successful as our initial efforts, we may be on the verge of a revolution in quantum mechanical calculations."