Researchers couple chemistry, large-scale computing for combustion calculations in a flash

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The computer-generated image shows attractive (blue) and repulsive (red) parts of four methyl-alkyl radical interaction potentials.
The computer-generated image shows attractive (blue) and repulsive (red) parts of four methyl-alkyl radical interaction potentials.

Chemists at the U.S. Department of Energy's Argonne National Laboratory have brought together advances in theoretical chemical kinetics and high-performance computing to speed research in the chemistry of fuel combustion that may lead to cleaner more efficient combustion devices. The scientists developed a new approach to predict the rates of chemical reactions that greatly increases efficiency while maintaining accuracy, cutting costs and allowing research on larger molecules.


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