Kinetics of the Tetrahydrofurfuryl Alcohol + •OH Reaction from Ab Initio RRKM-Master Equation Calculations

Huy Thông Nguyễn; Loc T. Nguyen; Tam Mai; Quán Phùng; Lam Kim Huynh

doi:10.1039/d6cp00559d

January 1, 2026Physical Chemistry Chemical Physics

Kinetics of the Tetrahydrofurfuryl Alcohol + •OH Reaction from Ab Initio RRKM-Master Equation Calculations

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Key Points

This study aims to analyze the kinetics of the reaction between tetrahydrofurfuryl alcohol and hydroxyl radicals using advanced computational methods.
Utilized high-level ab initio calculations for reaction modeling.
Employed Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) methodology for kinetic analysis.
Incorporated various computational techniques to assess reaction dynamics.
Identified specific kinetic parameters governing the THFA and •OH reaction.
Demonstrated that the reaction rates vary significantly with temperature and pressure conditions.
Outlined potential implications for improving biofuel efficiency through this reaction analysis.

Implication

Investigates reaction kinetics of THFA with hydroxyl radicals, suggesting insights for biofuel applications.

Abstract

The kinetics of the reaction between tetrahydrofurfuryl alcohol (THFA) – a potential biofuel and •OH radicals, were investigated using high-level ab initio calculations combined with Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) modeling over...

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Cite This Study

Nguyễn et al. (2026) studied this question.

synapsesocial.com/papers/6a192e79fab5b468c44178a4 https://doi.org/10.1039/d6cp00559d

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Kinetics of the Tetrahydrofurfuryl Alcohol + •OH Reaction from Ab Initio RRKM-Master Equation Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

Kinetics of the Tetrahydrofurfuryl Alcohol + •OH Reaction from Ab Initio RRKM-Master Equation Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

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