Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of CnH2n+1COOCmH2m+1 + H

2015 ◽  
Vol 17 (1) ◽  
pp. 200-208 ◽  
Author(s):  
Lidong Zhang ◽  
Peng Zhang
Keyword(s):  
Chemical Kinetics ◽  
Hydrogen Abstraction ◽  
Alkyl Ester ◽  
Theoretical Studies ◽  
Recent Interest ◽  
High Level ◽  
Kinetics Of

Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules.

Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed

Fuel ◽  
2021 ◽  
Vol 301 ◽  
pp. 121052
Author(s):  
Chengcheng Ao ◽  
Shanshan Ruan ◽  
Wei He ◽  
Yi Liu ◽  
Chenliang He ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
Theoretical Studies ◽  
High Level ◽  
Kinetics Of

Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicals

2019 ◽  
Vol 21 (9) ◽  
pp. 5232-5242 ◽  
Author(s):  
Qinghui Meng ◽  
Yicheng Chi ◽  
Lidong Zhang ◽  
Peng Zhang ◽  
Liusi Sheng
Keyword(s):  
Theoretical Calculations ◽  
Theoretical Studies ◽  
Equation Approach ◽  
Dissociation Kinetics ◽  
Master Equation Approach ◽  
High Layer ◽  
High Level ◽  
Kinetics Of ◽  
Oniom Method ◽  
Methyl Decanoate

The isomerization and dissociation reactions of methyl decanoate (MD) radicals were theoretically investigated by using high-level theoretical calculations based on a two-layer ONIOM method, employing the QCISD(T)/CBS method for the high layer and the M06-2X/6-311++G(d,p) method for the low layer.

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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