An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the kinetic behaviors of hydrogen abstraction fro...

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Bibliographic Details
Main Authors: Tam V.-T. Mai, Thanh Q. Bui, Nguyen Thi Ai Nhung, Phan Tu Quy, Krishna Prasad Shrestha, Fabian Mauss, Binod Raj Giri, Lam K. Huynh
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Energies
Subjects:
ab initio
RRKM-ME calculations
2-methyl tetrahydrofuran
OH radicals
kinetic modeling
Online Access:https://www.mdpi.com/1996-1073/16/9/3730

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https://www.mdpi.com/1996-1073/16/9/3730

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