What is it about?

The work consists on very detailed and thorough computations regarding the reaction of the hydroxyl radical and cyclopentene. The temperature and pressure dependence of the rate of each elementary step is evaluated using quantum and statistical mechanics computational tools, since the experimental determination of all these parameters is difficult if not practically impossible by nowadays standard techniques.

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Why is it important?

This works links with previous works (cited in the text) where the autoignition and combustion processes of hydrocarbons are computationally assessed.


Through the understanding of autoignition and combustion processes at a molecular level, one may be able to improve the performance and properties of existing blends of hydrocarbon based fuels.

André G. H. Barbosa
Universidade Federal Fluminense

Read the Original

This page is a summary of: Temperature and pressure dependent rate constants of the reactions of OH• with cyclopentene from variational TST and SS-QRRK methods, The Journal of Chemical Physics, December 2022, American Institute of Physics, DOI: 10.1063/5.0128823.
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