scholarly journals Ab initio combustion kinetics of biodiesel surrogates: Hydrogen abstraction from methyl esters and subsequent unimolecular radical reactions

2016 ◽  
Author(s):  
Ting Tan ◽  
Keyword(s):  
Ab Initio ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Radical Reactions ◽  
Combustion Kinetics ◽  
Kinetics Of

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Influence of the double bond on the hydrogen abstraction reactions of methyl esters with hydrogen radical: an ab initio and chemical kinetic study

RSC Advances ◽  
2015 ◽  
Vol 5 (84) ◽  
pp. 68314-68325 ◽  
Author(s):  
Quan-De Wang ◽  
Weidong Zhang
Keyword(s):  
Double Bond ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Kinetic Study ◽  
Rate Constants ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Chemical Kinetic ◽  
Hydrogen Atom Abstraction ◽  
Hydrogen Radical

This work reports a systematic ab initio and chemical kinetic study of the rate constants for hydrogen atom abstraction reactions by hydrogen radical on the isomers of unsaturated C6 methyl esters.

Energetics and kinetics of various cyano radical hydrogen abstractions

2021 ◽  
Vol 23 (5) ◽  
pp. 3389-3400
Author(s):  
Alexandra D. Burke ◽  
Michael C. Bowman ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Cyano Radical ◽  
Kinetics Of

Accurate energetics and rate constants have been obtained for various hydrogen abstraction reactions by the cyano radical using highly accurate ab initio methods.

scholarly journals Estudo cinético da abstração do hidrogênio do acetato de metila

2020 ◽  
Author(s):  
Leandro da Silva Pereira ◽  
Leonardo Baptista
Keyword(s):  
Transition State Theory ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
State Theory ◽  
Basis Set ◽  
Rate Coefficients ◽  
Dft Methods ◽  
Carbon Chains ◽  
Kinetics Of ◽  
Good Agreement

Biodiesel is a fuel formed by methyl esters with large carbon chains. The investigation of the hydrogen abstraction reactions of small methyl esters can be helpful to the improvement and development of kinetics models of biodiesel combustion. For this reason, the present study aims to study the thermochemistry and kinetics of hydrogen abstraction of methyl ethanoate using DFT methods and transition state theory. The abstraction reactions by O2, O, HO2, and H were studied with the B3LYP-D3 and M06-2X functionals with cc-pVDZ, ccpVTZ, aug-cc-pVDZ, and aug-cc-pVTZ basis set. At 298 K, the rate coefficients evaluated are in good agreement with the literature’s coefficients and the faster reaction occurs in the presence of O atoms. The hydrogen abstraction by O2 molecule it is not important at 298 K, but should be included in the present study since it should be important at higher temperatures.

Reaction kinetics of hydrogen addition reactions to methyl butenoate

2020 ◽  
Vol 22 (9) ◽  
pp. 5286-5292
Author(s):  
Yage Gao ◽  
Xiaoyu Li ◽  
Xiaoqing You
Keyword(s):  
Reaction Kinetics ◽  
Chemical Kinetics ◽  
Rate Constants ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Addition Reactions ◽  
Hydrogen Addition ◽  
Kinetics Of

We study the chemical kinetics of hydrogen addition reactions of unsaturated methyl esters, methyl 2-butenoate and methyl 3-butenoate, and compare the rate constants with those of hydrogen abstraction reactions by H atom.

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