Raman Spectra of n-Butane, Isobutane, n-Pentane, and Isopentane in a Methane Environment

Petrov, Dmitri; Matrosov, I. I.; Zaripov, A. R.

doi:10.1134/s0030400x18070226

Cited by 9 publications

(9 citation statements)

References 20 publications

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“…This range contains the stretching vibrations of C−H and CH 2 as well as CH 3 groups. 62 Additionally, these gases show further peaks from roughly 750−1600 cm −1 . This region contains bands originating from C−C stretch vibrations and bending vibrations of CH 2 and CH 3 groups.…”

Section: ■ Results and Discussionmentioning

confidence: 98%

“…This region contains bands originating from C−C stretch vibrations and bending vibrations of CH 2 and CH 3 groups. 62 The respective combination modes and overtones result in bands in the spectral region from 2600 to 2800 cm −1 . 62 Using two different spectrometers, we compared the information that can be gained from highly resolved spectra of specific regions of interest and from the broadband spectra covering the range from 500 to 3000 cm −1 .…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The assignment of the alkane signals based on DFT calculations was carried out using literature values from the individual gas components ethane, 57−59 propane, 58,60 nbutane, 58,60−62 i-butane, 58,62−64 n-pentane, 58,60,62,65,66 i-pentane, 62,67 and n-hexane. 58,60,66 Two scaling factors were calculated for the lower (200−2000 cm −1 ) and higher wavenumber regions (2000−4000 cm −1 ) by minimizing the mean average error (MAE), and an intensity correction was applied.…”

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confidence: 99%

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Hydrogen and C2–C6 Alkane Sensing in Complex Fuel Gas Mixtures with Fiber-Enhanced Raman Spectroscopy

Knebl

Domes

et al. 2021

Anal. Chem.

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Power-to-gas is a heavily discussed option to store surplus electricity from renewable sources. Part of the generated hydrogen could be fed into the gas grid and lead to fluctuations in the composition of the fuel gas. Consequently, both operators of transmission networks and end users would need to frequently monitor the gas to ensure safety as well as optimal and stable operation. Currently, gas chromatography-based analysis methods are the state of the art. However, these methods have several downsides for time-resolved and distributed application and Raman gas spectroscopy is favorable for future point-of-use monitoring. Here, we demonstrate that fiber-enhanced Raman gas spectroscopy (FERS) enables the simultaneous detection of all relevant gases, from major (methane, CH 4 ; hydrogen, H 2 ) to minor (C2−C6 alkanes) fuel gas components. The characteristic peaks of H 2 (585 cm −1 ), CH 4 (2917 cm −1 ), isopentane (765 cm −1 ), i-butane (798 cm −1 ), n-butane (830 cm −1 ), n-pentane (840 cm −1 ), propane (869 cm −1 ), ethane (993 cm −1 ), and nhexane (1038 cm −1 ) are well resolved in the broadband spectra acquired with a compact spectrometer. The fiber enhancement achieved in a hollow-core antiresonant fiber enables highly sensitive measurements with limits of detection between 90 and 180 ppm for different hydrocarbons. Both methane and hydrogen were quantified with high accuracy with average relative errors of 1.1% for CH 4 and 1.5% for H 2 over a wide concentration range. These results show that FERS is ideally suited for comprehensive fuel gas analysis in a future, where regenerative sources lead to fluctuations in the composition of gas.

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Section: ■ Results and Discussionmentioning

confidence: 98%

Section: ■ Results and Discussionmentioning

confidence: 99%

mentioning

confidence: 99%

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Hydrogen and C2–C6 Alkane Sensing in Complex Fuel Gas Mixtures with Fiber-Enhanced Raman Spectroscopy

Knebl

Domes

et al. 2021

Anal. Chem.

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“…Matrix-isolated infrared spectra are available . Recent Raman spectra were recorded in high-pressure CH 4 …”

Section: Introductionmentioning

confidence: 99%

“…22 Recent Raman spectra were recorded in high-pressure CH 4 . 23 In addition to force field calculations, ab initio harmonic calculations of isobutane vibrational frequencies and intensities have been published. Manzanares et al carried out scaled HF/ 6-31G* calculations, 20 and more recently, an MP2/6-31G* calculation was published by Mirkin and Krimm.…”

Section: ■ Introductionmentioning

confidence: 99%

Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis

2019

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High-resolution infrared spectra of the symmetric top isobutane CH(CH 3 ) 3 were assigned with the help of ab initio calculations. The strong parallel band ν 5 (a 1 ) with an origin at 1396.54741(76) cm −1 and the ν 4 (a 1 ) mode, the CH 2 scissors, at 1478.20363(41) cm −1 were rotationally analyzed. The bands in the C−H stretching region were assigned with the help of an anharmonic calculation and a local mode analysis.

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Evaluation of the Metrological Characteristics of Raman Analyzer of Natural Gas

et al. 2021

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Raman Spectra of n-Butane, Isobutane, n-Pentane, and Isopentane in a Methane Environment

Cited by 9 publications

References 20 publications

Hydrogen and C2–C6 Alkane Sensing in Complex Fuel Gas Mixtures with Fiber-Enhanced Raman Spectroscopy

Hydrogen and C2–C6 Alkane Sensing in Complex Fuel Gas Mixtures with Fiber-Enhanced Raman Spectroscopy

Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis

Evaluation of the Metrological Characteristics of Raman Analyzer of Natural Gas

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