Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

Cho, Jaeyoung; Rösch, Daniel; Tao, Yujie; Osborn, David L.; Klippenstein, Stephen J.; Sheps, Leonid; Sivaramakrishnan, Raghu

doi:10.1021/acs.jpca.3c05085

Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

Journal Article · Wed Nov 08 00:00:00 EST 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.3c05085· OSTI ID:2311339

Cho, Jaeyoung ^[1]; ^[2]; Tao, Yujie ^[3]; ^[4]; ^[1]; ^[4]; ^[1]

Argonne National Laboratory (ANL), Argonne, IL (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Technische Univ. of Dortmund (Germany)
Argonne National Laboratory (ANL), Argonne, IL (United States); Southeast Univ., Nanjing (China)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Methyl formate (MF; CH₃OCHO) is the smallest representative of esters, which are common components of biodiesel. The present study characterizes the thermal dissociation kinetics of the radicals formed by H atom abstraction from MF—CH₃OCO and CH₂OCHO—through a combination of modeling, experiment, and theory. For the experimental effort, excimer laser photolysis of Cl₂ was used as a source of Cl atoms to initiate reactions with MF in the gas phase. Time-resolved species profiles of MF, Cl₂, HCl, CO₂, CH₃, CH₃Cl, CH₂O, and CH₂ClOCHO were measured and quantified using photoionization mass spectrometry at temperatures of 400–750 K and 10 Torr. The experimental data were simulated using a kinetic model, which was informed by ab initio-based theoretical kinetics calculations and included chlorine chemistry and secondary reactions of radical decomposition products. Here, we calculated the rate coefficients for the H-abstraction reactions Cl + MF → HCl + CH₃OCO (R1a) and Cl + MF → HCl + CH₂OCHO (R1b): k_1a,theory = 6.71 × 10^–15·T^1.14·exp(—606/T) cm³/molecule·s; k_1b,theory = 4.67 × 10^–18·T^2.21·exp(—245/T) cm³/molecule·s over T = 200–2000 K. Electronic structure calculations indicate that the barriers to CH₃OCO and CH₂OCHO dissociation are 13.7 and 31.6 kcal/mol and lead to CH₃ + CO₂ (R3) and CH₂O + HCO (R5), respectively. The master equation-based theoretical rate coefficients are k_3,theory (P = ∞) = 2.94 × 10⁹·T^1.21·exp(—6209/T) s^–1 and k_5,theory (P = ∞) = 8.45 × 10⁸·T^1.39·exp(—15132/T) s^–1 over T = 300–1500 K. The calculated branching fractions into R1a and R1b and the rate coefficient for R5 were validated by modeling of the experimental species time profiles and found to be in excellent agreement with theory. Additionally, we found that the bimolecular reactions CH₂OCHO + Cl, CH₂OCHO + Cl₂, and CH₃ + Cl₂ were critical to accurately model the experimental data and constrain the kinetics of MF-radicals. Inclusion of the kinetic parameters determined in this study showed a significant impact on combustion simulations of larger methyl esters, which are considered as biodiesel surrogates.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

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

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; NA0003525

OSTI ID:: 2311339

Report Number(s):: SAND--2023-14987J

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 46 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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kinetics
master equation
oxygenated radicals
photoionization mass spectrometry
variational transition state theory
wellskipping reactions

Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

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