Modeling nitrogen chemistry in combustion

P Glarborg, JA Miller, B Ruscic… - Progress in energy and …, 2018 - Elsevier
Understanding of the chemical processes that govern formation and destruction of nitrogen
oxides (NO x) in combustion processes continues to be a challenge. Even though this area …

Oxidation of methylamine

P Glarborg, CS Andreasen, H Hashemi… - … Journal of Chemical …, 2020 - Wiley Online Library
A detailed chemical kinetic model for oxidation of methylamine has been developed, based
on theoretical work and a critical evaluation of data from the literature. The rate coefficients …

Two-Step Noncatalyzed Hydrolysis Mechanism of Imines at the Air–Water Interface

Q Xu, F Ma, D **a, X Li, J Chen, HB **e… - Journal of the …, 2024 - ACS Publications
The hydrolysis of imines has long been assumed to be their main atmospheric fate, based
on early studies in the field of organic chemistry. However, the hydrolysis mechanism and …

State-of-the-art thermochemical and kinetic computations for astrochemical complex organic molecules: formamide formation in cold interstellar clouds as a case study

F Vazart, D Calderini, C Puzzarini… - Journal of chemical …, 2016 - ACS Publications
We describe an integrated computational strategy aimed at providing reliable
thermochemical and kinetic information on the formation processes of astrochemical …

Insights into the role of the H-abstraction reaction kinetics of amines in understanding their degeneration fates under atmospheric and combustion conditions

Y Shang, SN Luo - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Amines, a class of prototypical volatile organic compounds, have garnered considerable
interest within the context of atmospheric and combustion chemistry due to their substantial …

Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH

M Akbar Ali, JR Barker - The Journal of Physical Chemistry A, 2015 - ACS Publications
Methylenimine (CH2NH) has been predicted to be a product of the atmospheric photo-
oxidation of methylamine, but its atmospheric reactions have not been measured. In this …

Atmospheric Chemistry of N-Methylmethanimine (CH3N═CH2): A Theoretical and Experimental Study

AJC Bunkan, NG Reijrink, T Mikoviny… - The Journal of …, 2022 - ACS Publications
The OH-initiated photo-oxidation of N-methylmethanimine, CH3N═ CH2, was investigated
in the 200 m3 EUPHORE atmospheric simulation chamber and in a 240 L stainless steel …

Catalytic effect of a single water molecule on the OH+ CH 2 NH reaction

MA Ali, M Balaganesh, KC Lin - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
In recent work, there has been considerable speculation about the atmospheric reaction of
methylenimine (CH2NH), because this compound is highly reactive, soluble in water, and …

Theoretical analysis of the OH-initiated atmospheric oxidation reactions of imidazole

TG Almeida, C Martí, T Kurtén, J Zádor… - Physical Chemistry …, 2024 - pubs.rsc.org
Imidazoles are present in Earth's atmosphere in both the gas-phase and in aerosol particles,
and have been implicated in the formation of brown carbon aerosols. The gas-phase …