Fuel-specific influences on the composition of reaction intermediates in premixed flames of three C5H10O2 ester isomers

Literature Information

Publication Date 2011-03-15
DOI 10.1039/C0CP02065F
Impact Factor 3.676
Authors

Bin Yang, Charles K. Westbrook, Terrill A. Cool, Nils Hansen, Katharina Kohse-Höinghaus


View Original

Abstract

Measurements of the composition of reaction intermediates in low-pressure premixed flat flames of three simple esters, the methyl butanoate (MB), methyl isobutanoate (MIB), and ethyl propanoate (EP) isomers of C5H10O2, enable further refinement and validation of a detailed chemical reaction mechanism originally developed in modeling studies of similar flames of methyl formate, methyl acetate, ethyl formate, and ethyl acetate. Photoionization mass spectrometry (PIMS), using monochromated synchrotron radiation, reveals significant differences in the compositions of key reaction intermediates between flames of the MB, MIB, and EP isomers studied under identical flame conditions. Detailed kinetic modeling describes how these differences are related to molecular structures of each of these isomers, leading to unique fuel destruction pathways. Despite the simple structures of these small esters, they contain structural functional groups expected to account for fuel-specific effects observed in the combustion of practical biodiesel fuels. The good agreement between experimental measurements and detailed reaction mechanisms applicable to these simple esters demonstrates that major features of each flame can be predicted with reasonable accuracy by building a hierarchical reaction mechanism based on three factors: (1) unimolecular decomposition of the fuel, especially by complex bond fission; (2) H-atom abstraction reactions followed by β-scission of the resulting radicals, leading to nearly all of the intermediate species observed in each flame; (3) the rates of H-atom abstraction reactions for each alkoxy or alkyl group (i.e., methoxy, ethoxy, methyl, ethyl, propyl) are effectively the same as in other ester fuels with the same structural groups.

Related Literature

QM and ONIOM studies on thermally activated delayed fluorescence of copper(i) complexes in gas phase, solution, and crystal

Yuan-Jun Gao, Wen-Kai Chen, Zi-Rui Wang, Wei-Hai Fang, Ganglong Cui

2018-09-07 Paper

DOI: 10.1039/C8CP03657H

Shape transition of water-in-CO2 reverse micelles controlled by the surfactant midpiece

Muhan Wang, Junfeng Wang, Timing Fang, Youguo Yan, Zhiyuan Wang, Jun Zhang

2018-05-19 Paper

DOI: 10.1039/C8CP01844H

Lithium doped tubular structure in LiB20 and LiB20−: a viable global minimum

Wei-yan Liang, Anita Das, Xue Dong, Zhong-hua Cui

2018-05-23 Paper

DOI: 10.1039/C8CP01376D

Anchoring of carboxyl-functionalized porphyrins on MgO, TiO2, and Co3O4 nanoparticles

Fabian Kollhoff, Johannes Schneider, Gao Li, Sami Barkaoui, Wenjie Shen, Thomas Berger, Oliver Diwald

2018-09-11 Paper

DOI: 10.1039/C8CP04873H

Enhanced sulfurization reaction of molybdenum using a thermal cracker for forming two-dimensional MoS2 layers

Woo-Jung Lee, Jae-Hyung Wi, Won Seok Han, Byungha Shin

2018-05-23 Paper

DOI: 10.1039/C8CP02390E

Model – free approach to quadrupole spin relaxation in solid 209Bi-aryl compounds

Danuta Kruk, Christian Goesweiner, Elzbieta Masiewicz, Evrim Umut, Carina Sampl, Hermann Scharfetter

2018-09-04 Paper

DOI: 10.1039/C8CP03848A

Understanding the interactions of imidazolium-based ionic liquids with cell membrane models

Carlos M. N. Mendonça, Debora T. Balogh, Simone C. Barbosa, Tânia E. Sintra, Sónia P. M. Ventura, Pedro Morgado, Eduardo J. M. Filipe, João A. P. Coutinho, Osvaldo N. Oliveira, Jr., Ana Barros-Timmons

2018-11-09 Paper

DOI: 10.1039/C8CP05035J

You might also like

Compound Q&A

How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?

2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...

615-45-22-Methylbenzene-1,4-...
Compound Q&A

Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...

132747-20-7(1S,4S)-2,5-Diazabic...
Compound Q&A

What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?

(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...

871826-15-2(6-Chloropyridazin-3...
Compound Q&A

What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?

2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...

77772-72-62-Fluoro-3-methylphe...
Compound Q&A

What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?

When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...

177476-75-43-Methoxy-4-nitroben...
Compound Q&A

What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?

When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...

211949-57-4[1,3]Oxazolo[4,5-b]p...
Compound Q&A

What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?

4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...

90347-86-74-Ethynylbenzamide
Compound Q&A

What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?

3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...

186822-57-13-(2-Ethylphenyl)-2-...
Compound Q&A

What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?

(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...

500912-19-6(2-Fluoro-6-methoxyp...
Compound Q&A

What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?

Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...

102196-18-92-[4-(Hydroxymethyl)...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.