External standard calibration method for high-repetition-rate shock tube kinetic studies with synchrotron-based time-of-flight mass spectrometry

Cano Ardila, Fabian E.; Nagaraju, Sharath; Tranter, Robert S.; Garcia, Gustavo A.; Desclaux, Anthony; Roque Ccacya, Anthony; Chaumeix, Nabiha; Comandini, Andrea

doi:10.1039/d3an00819c

Title: External standard calibration method for high-repetition-rate shock tube kinetic studies with synchrotron-based time-of-flight mass spectrometry

Journal Article · 30 January 2024 · Analyst

DOI: https://doi.org/10.1039/d3an00819c · OSTI ID:2283263

Cano Ardila, Fabian E. ^[1]; Nagaraju, Sharath ^[1];

^[2];

^[3]; Desclaux, Anthony ^[1];

^[1]; Chaumeix, Nabiha ^[1];

^[1]

Centre National de la Recherche Scientifique (CNRS) (France). Institute for Engineering and Systems Sciences (INSIS)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Synchrotron SOLEIL, Gif-sur-Yvette (France)

The signal levels observed from mass spectrometers coupled by molecular beam sampling to shock tubes are impacted by dynamic pressures in the spectrometer due to rapid pressure changes in the shock tube. Accounting for the impact of the pressure changes is essential if absolute concentrations of species are to be measured. Obtaining such a correction for spectrometers operated with vacuum ultra violet photoionization has been challenging. We present here a new external calibration method which uses VUV-photoionization of CO₂ to develop time-dependent corrections to species concentration/time profiles from which kinetic data can be extracted. The experiments were performed with the ICARE–HRRST (high repetition rate shock tube) at the DESIRS beamline of synchrotron SOLEIL. The calibration experiments were performed at temperatures and pressures behind reflected shock waves of 1376 ± 12 K and 6.6 ± 0.1 bar, respectively. Pyrolytic experiments with two aromatic species, toluene (T₅ = 1362 ± 22 K, P₅ = 6.6 ± 0.2 bar) and ethylbenzene (T₅ = 1327 ± 18 K, P₅ = 6.7 ± 0.2 bar), are analyzed to test the method. Time dependent concentrations for molecular and radical species were corrected with the new method. The resulting signals were compared with chemical kinetic simulations using a recent mechanism for pyrolytic formation of polycyclic aromatic hydrocarbons. Excellent agreement was obtained between the experimental data and simulations, without adjustment of the model, demonstrating the validity of the external calibration method.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE

Grant/Contract Number:: AC02-06CH11357; Consortium on High Pressure Combustion Chemistry

OSTI ID:: 2283263

Alternate ID(s):: OSTI ID: 2469516

Journal Information:: Analyst, Vol. 149, Issue 5; ISSN 0003-2654

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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