Theoretical studies of atmospheric reaction mechanisms in the troposphere

L Vereecken, JS Francisco - Chemical Society Reviews, 2012 - pubs.rsc.org
The chemistry of the atmosphere encompasses a vast number of reactions acting on a
plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to …

Chalcone derivatives with a high potential as multifunctional antioxidant neuroprotectors

A Pérez-González, R Castañeda-Arriaga… - ACS …, 2022 - ACS Publications
A systematic, rational search for chalcone derivatives with multifunctional behavior has been
carried out, with the support of a computer-assisted protocol (CADMA-Chem). A total of 568 …

Kinetics and mechanism of the oxidation of cyclic methylsiloxanes by hydroxyl radical in the gas phase: an experimental and theoretical study

R Xiao, I Zammit, Z Wei, WP Hu… - … science & technology, 2015 - ACS Publications
The ubiquitous presence of cyclic volatile methylsiloxanes (cVMS) in the global atmosphere
has recently raised environmental concern. In order to assess the persistence and long …

Pyrolysis pathways of sulfonated polyethylene, an alternative carbon fiber precursor

JM Younker, T Saito, MA Hunt… - Journal of the …, 2013 - ACS Publications
Polyethylene is an emerging precursor material for the production of carbon fibers. Its
sulfonated derivative yields ordered carbon when pyrolyzed under inert atmosphere. Here …

Computational studies on the thermodynamic and kinetic parameters of oxidation of 2-methoxyethanol biofuel via H-atom abstraction by methyl radical

MA Abdel-Rahman, TM El-Gogary, N Al-Hashimi… - Scientific reports, 2019 - nature.com
In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of
bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced. Potential …

Theoretical Study of Radical–Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes

FX Xiao, XH Sun, ZR Li, XY Li - ACS omega, 2020 - ACS Publications
Many of the radical–molecule reactions are nonelementary reactions with negative
activation energies, which usually proceed through two steps. They exist extensively in the …

Combustion chemistry of methoxymethanol. Part I: Chemical kinetics of hydrogen-abstraction reactions and the unimolecular reactions of the product [C2H5O2] …

Y Zhu, CW Zhou, AA Konnov - Combustion and Flame, 2021 - Elsevier
The reaction kinetics of hydrogen-abstraction reactions from methoxymethanol (CH 3 OCH 2
OH) by hydrogen (Ḣ) atom, hydroxyl (ȮH), hydroperoxyl (HȮ 2), methyl (ĊH 3) and methoxyl …

Computational Investigation of the High-Temperature Chemistry of Small Hydroxy Ethers: Methoxymethanol, Ethoxymethanol, and 2-Methoxyethanol

M Breuer, KA Heufer, M Döntgen - The Journal of Physical …, 2024 - ACS Publications
In the search for alternative energy carriers that can replace conventional fossil fuels,
sustainably produced oxygenated hydrocarbons represent a promising class of potential …

Pyrolysis and kinetic modeling investigation of 1-methoxy-2-propanol

ZM Wang, D Wang, AE Mansy, ZY Tian - Combustion and Flame, 2025 - Elsevier
Methoxy-2-propanol (PM, CC (O) COC) is a simple and representative hydroxyl ether that
has gained attention as an alternative biofuel. In this study, the pyrolysis of PM was …

OH radical and Cl atom initiated Reactions of Methyl n-propyl ether: Kinetics and Atmospheric Implications

B Kar, B Rajakumar - Atmospheric Environment, 2024 - Elsevier
Oxygenated volatile organic compounds (OVOCs) are emitted into the atmosphere via
biological processes, oxidation of hydrocarbons, evaporation of oxygenated solvents or …