[HTML][HTML] Low-and intermediate-temperature ammonia/hydrogen oxidation in a flow reactor: Experiments and a wide-range kinetic modeling
A Stagni, S Arunthanayothin, M Dehue… - Chemical Engineering …, 2023 - Elsevier
Understanding the chemistry behind the oxidation of ammonia/hydrogen mixtures is crucial
for ensuring the flexible use of such mixtures in several applications, related to propulsion …
for ensuring the flexible use of such mixtures in several applications, related to propulsion …
Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism
A detailed reaction mechanism for methanol combustion that is capable of describing
ignition, flame propagation and species concentration profiles with high accuracy has been …
ignition, flame propagation and species concentration profiles with high accuracy has been …
[HTML][HTML] Optimization of a methanol/NOx combustion mechanism based on a large amount of experimental data
Investigating the methanol (CH 3 OH)/nitrogen-oxides (NOx) combustion system is an
important task since methanol is a promising alternative to fossil fuels, and its interactions …
important task since methanol is a promising alternative to fossil fuels, and its interactions …
A master equation simulation for the• OH+ CH3OH reaction
A combined (fixed-J) two-dimensional master-equation/semi-classical transition state
theory/variational Rice-Ramsperger-Kassel-Marcus approach has been used to compute …
theory/variational Rice-Ramsperger-Kassel-Marcus approach has been used to compute …
Investigation on the oxidation chemistry of methanol in laminar premixed flames
In this work, oxidation chemistry of methanol was investigated in laminar premixed flames.
Laminar burning velocities of methanol/air mixtures at 423 K and 1–10 atm were measured …
Laminar burning velocities of methanol/air mixtures at 423 K and 1–10 atm were measured …
Water catalysis of the reaction of methanol with OH radical in the atmosphere is negligible
Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al.,
Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58 …
Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58 …
The neural network based Δ-machine learning approach efficiently brings the DFT potential energy surface to the CCSD (T) quality: a case for the OH+ CH 3 OH …
K Song, J Li - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The recently proposed permutationally invariant polynomial-neural network (PIP-NN) based
Δ-machine learning (Δ-ML) approach (PIP-NN Δ-ML) is a flexible, general, and highly cost …
Δ-machine learning (Δ-ML) approach (PIP-NN Δ-ML) is a flexible, general, and highly cost …
Kinetic model for high-pressure methanol oxidation in gas phase and supercritical water
G Li, Y Lu, H Hashemi, P Glarborg - Energy & Fuels, 2021 - ACS Publications
A detailed chemical kinetic model for high-pressure methanol oxidation in the gas phase
and supercritical water (SCW) has been developed, updating kinetic parameters for key …
and supercritical water (SCW) has been developed, updating kinetic parameters for key …
Computational study of the post-transition state dynamics for the OH+ CH 3 OH reaction probed by photodetachment of the CH 3 O−(H 2 O) anion
T Murakami, T Takayanagi - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Dissociative photodetachment dynamics simulations were conducted to study the
CH3O−(H2O)→ CH3O+ H2O+ e− reaction using classical molecular dynamics (MD) and …
CH3O−(H2O)→ CH3O+ H2O+ e− reaction using classical molecular dynamics (MD) and …
Probing the Exit Channel of the OH + CH3OH → H2O + CH3O Reaction by Photodetachment of CH3O–(H2O)
Y Benitez, TL Nguyen, AJ Parsons… - The Journal of …, 2021 - ACS Publications
Transition state dynamics of bimolecular reactions can be probed by photodetachment of a
precursor anion when the Franck–Condon region of the corresponding neutral potential …
precursor anion when the Franck–Condon region of the corresponding neutral potential …