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: Bui, T.Q (Author), Giri, B.R (Author), Huynh, L.K (Author), Mai, T.V.T (Author), Mauss, F. (Author), Nhung, N.T.A (Author), Quy, P.T (Author), Shrestha, K.P (Author)
Format: Article
Language:English
Published: MDPI 2023
Subjects:
2-methyl tetrahydrofuran
2-methyltetrahydrofuran
ab initio
Ab initio
Abstracting
Atmospheric chemistry
Atmospheric pressure
Atmospheric temperature
Combustion
Cyclic ether
Free radicals
Hydrogen
Indicators (chemical)
kinetic modeling
Kinetic models
Kinetic theory
Kinetics
Lows-temperatures
Master equations
Nitrogen oxides
OH -
OH radical
OH radicals
Pressure effects
Reaction kinetics
Rice–ramsperge–kassel–marcu-based master equation calculation
Rice-ramsperger-kassel-marcus
RRKM-ME calculations
Temperature distribution
Online Access:View Fulltext in Publisher

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