Molecular beam mass spectrometry for studying the fundamental chemistry of flames

Biordi, Joan C.

doi:10.1016/0360-1285(77)90002-8

Cited by 135 publications

(82 citation statements)

References 56 publications

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“…In all other cases, calibration factors were estimated either using the relative ionization cross section method (RICS) [33] or the convolution of the literature ionization cross sections with the known energy distribution of the ionizing electrons [29]. Further information on both methods can be found in Ref.…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

120

157

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Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has -to the best of our knowledge -not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argondiluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.

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Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

120

157

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“…Electron spin resonance (ESR) spectrometry has mainly been used for measurements of atomic species like N, O and H [23]. Molecular-beam mass spectrometry (MBMS), another sampling method of great importance, has been employed for many years to study flames and the progress in this area has been reviewed in detail by Biordi in 1977 [24] and more recently by Hansen et al [25].…”

Section: Techniques Without Lasersmentioning

confidence: 99%

Laser diagnostics and minor species detection in combustion using resonant four-wave mixing

Kiefer

Ewart

2011

Progress in Energy and Combustion Science

129

112

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Laser-based methods have transformed combustion diagnostics in the past few decades. The high intensity, coherence, high spectral resolution and frequency tunability available from laser radiation has provided powerful tools for studying microscopic processes and macroscopic phenomena in combustion by linear and nonlinear optical processes. This review focuses on nonlinear optical techniques based on resonant four-wave mixing for non-intrusive measurements of minor species in combustion. The importance of minor species such as reaction intermediates is outlined together with the challenges they present for detection and measurement in the hostile environments of flames, technical combustors, and engines. The limitations of conventional optical methods for such measurements are described and the particular advantages of coherent methods using nonlinear optical techniques are discussed.The basic physics underlying four-wave wave mixing processes and theoretical models for signal calculation are then presented together with a discussion of how combustion parameters may be derived from analysis of signals generated in various four-wave mixing processes. The most important four-wave mixing processes, in this context, are then reviewed:Degenerate Four-Wave Mixing (DFWM), Coherent Anti-Stokes Raman Scattering (CARS), Laser Induced Grating Spectroscopy (LIGS) and Polarization Spectroscopy (PS). In each case the fundamental physics is outlined to explain the particular properties and diagnostic advantages of each technique. The application of the methods mentioned to molecular physics studies of combustion species is then reviewed along with their application in measurement of concentration, temperature and other combustion parameters. Related nonlinear techniques and recent extensions to the ultra-fast regime are briefly reviewed. Finally practical considerations relevant to multi-dimensional and multi-species measurements, as well as applications in technical combustion systems are discussed.Keywords: nonlinear optical spectroscopy, four-wave mixing, combustion diagnostics, minor species detection, laser-induced gratings, polarization spectroscopy IntroductionEnergy from renewable sources such as solar and wind power is the goal of much current research and technological development. Combustion, however, is and is likely to remain for the foreseeable future, the most important energy source for heat, electrical power and especially for transportation. In technical combustion systems the chemical energy of fossil fuels such as coal, crude oil and natural gas is converted into heat through oxidation with oxygen from air. However, fossil fuel resources are limited and alternatives like biofuels [1] or novel technologies such as fuel cells [2] are not yet able to meet the demand. Consequently, for a sustainable use of fossil fuels it is desirable to further improve the efficiency, maintainability and reliability of existing combustion devices. Achieving such improvements depends upon an improved understanding of t...

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“…The structural of the reactants, products, the possible intermediates, and transition states were obtained by geometry optimization at the B3LYP/6-311 ＋＋ G(d,p) level. Connections between reactants, intermediates, the transition structures and products were confirmed by intrinsic reaction coordinate (IRC) [25][26][27][28] calculations at the B3LYP/6-311＋＋G(d,p) levels. To improve the quality of the energies, especially the relative energies of barrier heights and reaction heats, the single-point calculations at the QCISD(T)/6-311＋＋ G(d,p) level using the B3LYP/6-311＋＋G(d,p) optimized geometries were also performed.…”

Section: Methodsmentioning

confidence: 99%

“…[20][21][22][23][24] On the other hand, the detailed kinetics of HFCs in combustion environments, by contrast, has not been subject to extensive experimental investigation due to lack of proper measurement methods for flame inhibition chemistry. [25][26][27][28] At present, the synchrotron radiation-molecular beam mass spectrometry (SR-MBMS) techniques have been successfully used in studying hydrocarbon combustion and proven to be befitting and powerful tools in flame chemistry. 29,30 In order to reveal the fire extinguishing mechanism of CF 3 H in detail, the combustion species in a low pressure laminar premixed flat methane-oxygen flames with CF 3 H addition was measured using SR-MBMS in this paper.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Theoretical and Experimental Studies on the CF₃H Fire‐extinguishing Mechanism

Zhou

2011

Chin. J. Chem.

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In order to clarify the chemical suppression mechanisms of CF3H, experimental and theoretical studies were conducted respectively in this paper. Firstly, the combustion species in low pressure laminar premixed flat methane flames with CF3H addition is measured by synchrotron radiation molecular beam mass spectrometry (SR‐MBMS) experimentally. Fire suppression chemistry of CF3H is investigated by selective detection of combustion radicals and intermediates in experimental process. Secondly, quantum chemistry calculations are performed to calculate the potential energy surfaces (PES) for the CF3H unimolecular dissociation reaction and reactions of CF3H with free radical OH and H at the B3LYP/6‐311++G** and QCISD(T)/6‐311++G** levels. Finally, the chemical suppression mechanism of CF3H was discussed by comparing the theoretical calculation with experimental measurement.

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Molecular beam mass spectrometry for studying the fundamental chemistry of flames

Cited by 135 publications

References 56 publications

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Laser diagnostics and minor species detection in combustion using resonant four-wave mixing

Comprehensive Theoretical and Experimental Studies on the CF₃H Fire‐extinguishing Mechanism

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Molecular beam mass spectrometry for studying the fundamental chemistry of flames

Cited by 135 publications

References 56 publications

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Laser diagnostics and minor species detection in combustion using resonant four-wave mixing

Comprehensive Theoretical and Experimental Studies on the CF3H Fire‐extinguishing Mechanism

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Comprehensive Theoretical and Experimental Studies on the CF₃H Fire‐extinguishing Mechanism