The Identity and Chemistry of C7H7 Radicals Observed during Soot Formation
We used aerosol mass spectrometry coupled with tunable synchrotron photoionization to
measure radical and closed-shell species associated with particle formation in premixed …
measure radical and closed-shell species associated with particle formation in premixed …
C7 reaction mechanism and its self-imitation in the kinetic modeling of PAH formation
Polycyclic aromatic hydrocarbons (PAHs), serving as critical soot precursors, are formed via
complicated chemical processes, such as the first aromatic ring formation and the aromatic …
complicated chemical processes, such as the first aromatic ring formation and the aromatic …
Acetylene addition to the fulvenallenyl moiety in aromatic hydrocarbons
Resonantly stabilized radicals (RSR) play a critical role in the aromatic growth and soot
inception. Aromatic hydrocarbons with the fulvenallenyl (C 7 H 5) moiety represent a typical …
inception. Aromatic hydrocarbons with the fulvenallenyl (C 7 H 5) moiety represent a typical …
Reaction dynamics of S (3 P) with 1, 3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure …
Sulfur atoms serve as key players in diverse chemical processes, from astrochemistry at very
low temperature to combustion at high temperature. Building upon our prior findings …
low temperature to combustion at high temperature. Building upon our prior findings …
Experimental and modeling study of fuel-rich oxidation of gasoline surrogate components/dimethyl carbonate blends in an atmospheric flow reactor
S Suzuki, A Matsugi - Combustion and Flame, 2024 - Elsevier
Fuel-rich oxidation of blending fuels consisting of three typical gasoline surrogate
components (n-heptane, iso-octane, and toluene) and dimethyl carbonate (DMC) was …
components (n-heptane, iso-octane, and toluene) and dimethyl carbonate (DMC) was …
Force training neural network potential energy surface models
C Devereux, Y Yang, C Martí, J Zádor… - … Journal of Chemical …, 2023 - Wiley Online Library
Abstract Machine learned chemical potentials have shown great promise as alternatives to
conventional computational chemistry methods to represent the potential energy of a given …
conventional computational chemistry methods to represent the potential energy of a given …
Experimental observation of molecular-weight growth by the reactions of o-benzyne with benzyl radicals
The chemistry of ortho-benzyne (o-C6H4) is of fundamental importance due to its role as an
essential molecular building block in molecular-weight growth reactions. Here, we report on …
essential molecular building block in molecular-weight growth reactions. Here, we report on …
Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials
We assess the capability of machine-learned potentials to compute rate coefficients by
training a neural network (NN) model and applying it to describe the chemical landscape on …
training a neural network (NN) model and applying it to describe the chemical landscape on …
Ring Growth Mechanism in the Reaction between Fulvenallenyl and Cyclopentadienyl Radicals
A Matsugi, S Suzuki - The Journal of Physical Chemistry A, 2024 - ACS Publications
Recombination between resonance-stabilized hydrocarbon radicals is an important class of
reactions that contribute to molecular growth chemistry in combustion. In the present study …
reactions that contribute to molecular growth chemistry in combustion. In the present study …
[HTML][HTML] The role of C3 and C4 species in forming naphthalene in counterflow diffusion flames
M Hellmuth, R Langer, A Meraviglia… - Proceedings of the …, 2024 - Elsevier
Abstract Allene and 1-buten-3-yne () represent important intermediates in forming polycyclic
aromatic hydrocarbons and soot. Hydrogen abstraction from allene provides the resonance …
aromatic hydrocarbons and soot. Hydrogen abstraction from allene provides the resonance …