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Computational study of the gas-phase reactions of sulfuric acid with OH(ΠJ), O(3PJ), Cl(2P) and O(1D2) radicals

Description: This article is about how rate coefficients for reactions of H2SO4 with OH, O(3P) and Cl radicals over 160–298 K were estimated computationally. The authors propose kOH = 8.5 × 10-14 exp(-50 K/T), kO = 1.1 × 10-12 exp(-5012 K/T) and kCl = 3.1 × 10-9 exp(-3314 K/T) cm3 molecule-1 s−1.
Date: December 27, 2021
Creator: Marshall, Paul & Burkholder, James B. (James Bart), 1954-
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Measurement of the Intramolecular Hydrogen-Shift Rate Coefficient for the CH3SCH2OO Radical Between 314 and 433 K

Description: Article describes how the intramolecular hydrogen-shift rate coefficient of the CH3SCH2O2 (methylthiomethylperoxy, MSP) radical, a product formed in the oxidation of dimethyl sulfide (DMS), was measured using a pulsed laser photolysis flow tube reactor coupled to a high-resolution time-of-flight chemical ionization mass spectrometer that measured the formation of the DMS degradation end product HOOCH2SCHO. Measurements performed over the temperature range of 314–433 K yielded a hydrogen-shift r… more
Date: March 2, 2023
Creator: Assaf, Emmanuel; Finewax, Zachary; Marshall, Paul; Veres, Patrick R.; Neuman, Andrew & Burkholder, James B. (James Bart), 1954-
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Re-evaluation of rate constants for the reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M)

Description: Article describes how rate constants for the dissociation/recombination reaction N2H4 (+ M) ⇄ NH2 + NH2 (+ M) are determined by a combination of quantum-chemical calculations and statistical unimolecular rate theory. Implications of the present re-evaluated rate constants for the modeling of high temperature ammonia oxidation kinetics are discussed, showing an only small influence of their precise values on the overall properties of the process.
Date: October 4, 2023
Creator: Cobos, Carlos J.; Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Probing High-Temperature Amine Chemistry: Is the Reaction NH3 + NH2 ⇄ N2H3 + H2 Important?

Description: Article describes how the reaction NH3 + NH2 ⇄ N2H3 + H2 (R1) has been identified as a key step to explain experimental results for pyrolysis and oxidation of ammonia. In the present work, the reaction was studied by ab initio theory and by reinterpretation of experimental data.
Date: March 14, 2023
Creator: Marshall, Paul & Glarborg, Peter
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Reactions of hydrazine with the amidogen radical and atomic hydrogen

Description: Article describes how the rate coefficient k1 for NH2 + N2H4 was measured to be (5.4 ± 0.4) × 10−14 cm3 molecule−1 s−1 at 296 K. The authors then describe how a combination of experiment and theory leads to a recommended rate coefficient for hydrogen abstraction of k1 = 6.3 × 10−23 T3.44 exp(+289 K/T) cm3 molecule−1 s−1.
Date: June 7, 2023
Creator: Gao, Yide; Alecu, I. M.; Hashemi, Hamid; Glarborg, Peter & Marshall, Paul
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Re-examination of the N2O+O reaction

Description: This article is about how the reaction of N20 with O is a key step in consumption of nitrous oxide in thermal processes. In the present work ,the authors re-examined a wide range of experiments relevant for the N2O+O reaction through kinetic modeling, paying attention to the impact of artifacts such as impurities and surface reactions.
Date: July 27, 2023
Creator: Glarborg, Peter; Allingham, Johanne S.; Skov, Alexander B.; Hashemi, Hamid & Marshall, Paul
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

An experimental and modeling study on auto-ignition kinetics of ammonia/methanol mixtures at intermediate temperature and high pressure

Description: Article describes how a rapid compression machine has been applied to measure the ignition delay times of NH3/CH3OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5, 1.0 and 2.0, and temperatures between 845 and 1100 K. Analysis of the pressure profiles shows three distinct ignition modes for NH3/CH3OH mixtures, facilitated by the pre-ignition heat release from NH3 consumption. A detailed mechanism for ignition of NH3/CH3OH fuel blends has been developed, capable of repro… more
Date: April 29, 2022
Creator: Li, Mengdi; He, Xiaoyu; Hashemi, Hamid; Glarborg, Peter; Lowe, Vincent M.; Marshall, Paul et al.
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Comment on ‘Extremely rapid self-reactions of hydrochlorofluoromethanes and hydrochlorofluoroethanes and implications in destruction of ozone’

Description: Article comments on the claims made by the authors of the original article. The authors of the commentary note flaws in the DFT-based methodology and the commentators describe differences between their application and the original article's described application.
Date: May 26, 2022
Creator: Marshall, Paul & Burkholder, James B. (James Bart), 1954-
Item Type: Refine your search to only Article
Partner: UNT College of Science
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