Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Ahmed, Ahfaz; Pitz, William J.; Cavallotti, Carlo; Mehl, Marco; Lokachari, Nitin; Nilsson, Erik; Wang, Jui Yang; Konnov, Alexander A.; Wagnon, Scott W.; Chen, Bingjie; Wang, Zhandong; Kim, Seonah; Curran, Henry J.; Klippenstein, Stephen J.; Roberts, William L.; Sarathy, S. Mani

doi:10.1016/j.proci.2018.06.178

Cited by 49 publications

(19 citation statements)

References 39 publications

(68 reference statements)

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“…Comparison between theoretical predictions and experimental measurements − of the rate constant for H-abstraction by OH from both methyl groups in CH 3 C(O)OCH 3 .…”

Section: Results and Discussionmentioning

confidence: 99%

“…Vibrational frequencies are determined at the same level of theory. Hessians in Cartesian coordinates are also computed and saved for subsequent hindered rotor 42 The atomic centers used to the define the connectivity of the two reacting groups (isite, jsite, and ksite), the scanned distance (R TS ), and the two transitional mode angles (aabs1 and aabs2) are explicitly shown, as well as the dummy atom (X). calculations, if needed.…”

Section: Methods and Algorithmsmentioning

confidence: 99%

“…In addition to the benchmark tests discussed here, it should be noted that EStokTP has already been successfully utilized to obtain high accuracy predictions for H-abstraction rate constants in acetic acid, 111 toluene, 2 and methyl and ethyl acetate oxidation. 42 3.3. Addition.…”

Section: Table 1 Summary Of Performance Of Estoktp Algorithms For a T...mentioning

confidence: 99%

“…Figure 3. Transition state geometry constructed automatically for Habstraction in the OH + methyl acetate reaction 42. The atomic centers used to the define the connectivity of the two reacting groups (isite, jsite, and ksite), the scanned distance (R TS ), and the two transitional mode angles (aabs1 and aabs2) are explicitly shown, as well as the dummy atom (X).…”

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confidence: 99%

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EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

Cavallotti

Pelucchi

Georgievskii

et al. 2018

J. Chem. Theory Comput.

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102

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A priori rate predictions for gas phase reactions have undergone a gradual but dramatic transformation, with current predictions often rivaling the accuracy of the best available experimental data. The utility of such kinetic predictions would be greatly magnified if they could more readily be implemented for large numbers of systems. Here, we report the development of a new computational environment, namely, EStokTP, that reduces the human effort involved in the rate prediction for single channel reactions essentially to the specification of the methodology to be employed. The code can also be used to obtain all the necessary master equation building blocks for more complex reactions. In general, the prediction of rate constants involves two steps, with the first consisting of a set of electronic structure calculations and the second in the application of some form of kinetic solver, such as a transition state theory (TST)-based master equation solver. EStokTP provides a fully integrated treatment of both steps through calls to external codes to perform first the electronic structure and then the master equation calculations. It focuses on generating, extracting, and organizing the necessary structural properties from a sequence of calls to electronic structure codes, with robust automatic failure recovery options to limit human intervention. The code implements one or multidimensional hindered rotor treatments of internal torsional modes (with automated projection from the Hessian and with optional vibrationally adiabatic corrections), Eckart and multidimensional tunneling models (such as small curvature theory), and variational treatments (based on intrinsic reaction coordinate following). This focus on a robust implementation of high-level TST methods allows the code to be used in high accuracy studies of large sets of reactions, as illustrated here through sample studies of a few hundred reactions. At present, the following reaction types are implemented in EStokTP: abstraction, addition, isomerization, and beta-decomposition. Preliminary protocols for treating barrierless reactions and multiple-well and/ or multiple-channel potential energy surfaces are also illustrated.

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“…Comparison between theoretical predictions and experimental measurements − of the rate constant for H-abstraction by OH from both methyl groups in CH 3 C(O)OCH 3 .…”

Section: Results and Discussionmentioning

confidence: 99%

Section: Methods and Algorithmsmentioning

confidence: 99%

Section: Table 1 Summary Of Performance Of Estoktp Algorithms For a T...mentioning

confidence: 99%

mentioning

confidence: 99%

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EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

Cavallotti

Pelucchi

Georgievskii

et al. 2018

J. Chem. Theory Comput.

Self Cite

102

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“…Among methyl esters, small ones with 2–5 carbon atoms, including methyl formate, methyl acetate, methyl propionate, and methyl butanoate, are generally regarded as model compounds to prompt the understanding of esters combustion . A number of experimental, theoretical, and kinetic modeling investigations have been performed on their ignition delay times, laminar burning velocities, pyrolysis, and oxidation behaviors. ,,− Wang et al measured the laminar burning velocities of methyl formate, methyl acetate, methyl propionate, and methyl butanoate at 333 K and 1 atm using counterflow twin flames. The comparison of their measured results is shown in Figure .…”

Section: Selected Fundamental Combustion Research Advances Of Biodies...mentioning

confidence: 99%

Mini Review of Current Combustion Research Progress of Biodiesel and Model Compounds for Gas Turbine Application

Liu

Lian

et al. 2021

Energy Fuels

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Biodiesel is one of the most promising low-carbon fuels and has been applied in internal combustion engines. In recent years, there have been emerging interests in the application of biodiesel in gas turbines, accompanied by the growing need for carbon reduction in the gas turbine industry. This mini review focuses on the fundamental combustion research of biodiesel and its model compounds, as well as its current application in gas turbines, mainly in the last 15 years. As for fundamental combustion research, selected advances in combustion chemistry and swirl combustion are reviewed. Diversity in molecular structures of biodiesel and its model compounds includes a vast amount of research on fuel molecular structure effects on combustion characteristics, including the effects of the functional group, chain length, and isomeric structure. Swirling flame studies of biodiesel are also reviewed, which focus on the flame shape, flame stability, atomization performance, and pollutant emissions. Combustion performances of biodiesel in aircraft and land-based gas turbine are also highlighted. Furthermore, some prospects of future research of biodiesel combustion with the purpose of gas turbine application are provided.

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Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions

Pereira

Baptista²

2022

J Mol Model

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Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

Abstract: Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate.

Cited by 49 publications

References 39 publications

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

Mini Review of Current Combustion Research Progress of Biodiesel and Model Compounds for Gas Turbine Application

Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions

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