Substitution reactions in the pyrolysis of acetone revealed through a modeling, experiment, theory paradigm

DP Zaleski, R Sivaramakrishnan… - Journal of the …, 2021 - ACS Publications
The development of high-fidelity mechanisms for chemically reactive systems is a
challenging process that requires the compilation of rate descriptions for a large and …

Experimental and kinetic modeling study of n-propanol and i-propanol combustion: Flow reactor pyrolysis and laminar flame propagation

W Li, Y Zhang, B Mei, Y Li, C Cao, J Zou, J Yang… - Combustion and …, 2019 - Elsevier
Flow reactor pyrolysis and laminar flame propagation are investigated for n-propanol and i-
propanol, which are the smallest alcohol fuels with isomeric structures. Pyrolysis products of …

Carnot: a fragment-based direct molecular dynamics and virtual–reality simulation package for reactive systems

X Chen, M Liu, J Gao - Journal of Chemical Theory and …, 2022 - ACS Publications
Traditionally, the study of reaction mechanisms of complex reaction systems such as
combustion has been performed on an individual basis by optimizations of transition …

Theoretical Kinetic Study of the Unimolecular Keto–Enol Tautomerism Propen-2-ol ↔ Acetone. Pressure Effects and Implications in the Pyrolysis of tert- and 2 …

E Grajales-González, M Monge-Palacios… - The Journal of …, 2018 - ACS Publications
The need for renewable and cleaner sources of energy has made biofuels an interesting
alternative to fossil fuels, especially in the case of butanol isomers, with its favorable blend …

Energy Barriers for the Addition of H, ĊH3, and Ċ2H5 to CH2 CHX [X= H, CH3, OH] and for H-Atom Addition to RCH O [R= H, CH3, Ċ2H5, n-C3H7] …

JM Simmie, HJ Curran - The Journal of Physical Chemistry A, 2009 - ACS Publications
Although enols have been identified in alcohol and other flames and in interstellar space
and have been implicated in the formation of carboxylic acids in the urban troposphere in …

Atmospheric chemistry of enols: The formation mechanisms of formic and peroxyformic acids in ozonolysis of vinyl alcohol

X Lei, W Wang, J Gao, S Wang… - The Journal of Physical …, 2020 - ACS Publications
Vinyl alcohol (VA), for a long time, is thought to be a missing source of formic acid (FA) in the
atmospheric models. However, a recent study has shown that FA is just a byproduct in the …

Multichannel gas-phase unimolecular decomposition of acetone: Theoretical kinetic studies

V Saheb, M Zokaie - The Journal of Physical Chemistry A, 2018 - ACS Publications
The multichannel thermal decomposition of acetone is studied theoretically. The
isomerization of acetone molecule to its enol form, 1-propene-2-ol, is of especial interest in …

High-temperature oxidation of propanol isomers in the mixtures with N2O at high Ar dilution conditions

G Capriolo, N Bystrov, A Emelianov, A Eremin… - Fuel, 2021 - Elsevier
This work provides, for the first time, new information regarding the kinetics interaction
between N 2 O and propyl alcohol isomers. To this end, the formation and consumption of …

An ab Initio/Rice− Ramsperger− Kassel− Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels

CW Zhou, AM Mebel, XY Li - The Journal of Physical Chemistry A, 2009 - ACS Publications
Propenols have been found to be common intermediates in the hydrocarbon combustion
and they are present in substantial concentrations in a wide range of flames. However, the …

Unimolecular decomposition mechanism of vinyl alcohol by computational study

JX Shao, CM Gong, XY Li, J Li - Theoretical Chemistry Accounts, 2011 - Springer
Although vinyl alcohol (CH 2= CHOH) molecule was found to be an important intermediate
in the combustion flames of hydrocarbon (Taatjes et al. in Science 308: 1887, 2005), the …