4.7 Article

Refining the chain-branching process in the low-temperature oxidation of 1-hexene with synchrotron-based PEPICO spectroscopy

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Multidisciplinary Sciences

Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation

Zhihong Hu et al.

Summary: Hydroperoxides play crucial roles in atmospheric oxidation, combustion, and catalytic reactions. This study developed a new method for synthesizing organic hydroperoxides and measured their photoionization cross-sections using mass spectrometry. The findings are important for improving chemical models and studying reaction kinetics.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2023)

Article Chemistry, Physical

Photoelectron spectroscopy in molecular physical chemistry

Ingo Fischer et al.

Summary: Photoelectron spectroscopy has long been a powerful method in experimental physical chemistry and molecular physics, with recent improvements in coincidence methods, charged-particle imaging, and electron energy resolution greatly expanding its applications. Recent studies highlighted advances in reactive intermediates and new thermochemical data, high-resolution comparison of experiment and theory using PFI methods, and the use of photoelectron spectroscopy as an analytical tool to monitor chemical reactions in complex environments.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Thermodynamics

Revisiting low temperature oxidation chemistry of n-heptane

Cheng Xie et al.

Summary: Benefitting from instrumental analysis methods, this study investigates the low temperature oxidation of n-heptane to gain insight into alkane low temperature oxidation chemistry. The results contribute to reducing deviations between model predictions and experimental measurements, and provide a comprehensive kinetic model for n-heptane oxidation.

COMBUSTION AND FLAME (2022)

Article Chemistry, Physical

Product Identification in the Low-Temperature Oxidation of Cyclohexane Using a Jet-Stirred Reactor in Combination with SVUV-PEPICO Analysis and Theoretical Quantum Calculations

Jeremy Bourgalais et al.

Summary: The oxidation chemistry of cyclohexane was studied under near-atmospheric pressure conditions, revealing various intermediates and molecular species formed during the oxidation process through synchrotron vacuum ultraviolet photoelectron photoion coincidence spectroscopy. The results were supported by high-level quantum calculations and compared with existing gas chromatography data, validating the robustness of the kinetic model. Some hints of potential missing reactions, such as the role of substituted cyclopentyl radicals in cyclohexane oxidation, were also discussed based on the analysis of slow photoelectron spectra.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Article Thermodynamics

Evaluating the role of hydroxyl keto-hydroperoxide in the low temperature oxidation of alkenes

Cheng Xie et al.

Summary: This study investigates the low temperature oxidation of alkenes and identifies two different chain branching reaction networks initiated by alkenyl keto-hydroperoxide and hydroxyl keto-hydroperoxide.

COMBUSTION AND FLAME (2022)

Article Thermodynamics

Probing the fuel-specific intermediates in the low-temperature oxidation of 1-heptene and modeling interpretation

Chuangchuang Cao et al.

Summary: By investigating the low temperature oxidation of 1-heptene, this work utilized SVUV-PIMS and GC-MS techniques to identify and quantify intermediates, discovering previously undetected substances and developing a detailed oxidation model that can reasonably explain the observed reaction behaviors.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Chemistry deriving from OOQOOH radicals in alkane low-temperature oxidation: A first combined theoretical and electron-ion coincidence mass spectrometry study

Frederique Battin-Leclerc et al.

Summary: The heavy oxygenated products produced during alkane oxidation were investigated using electron/ion coincidence mass spectrometry, identifying ketohydroperoxides and diones. Fragmentation difficulties hindered the identification of ketohydroperoxides in lower amounts, while new information on C-5 ketohydroperoxide fragmentation pathways was provided. Fragmentation effects were found to significantly reduce the deviation between experiments and modeling for ketohydroperoxide mole fractions.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

A comprehensive experimental and kinetic modeling study of 1-hexene

Shijun Dong et al.

Summary: The low-temperature chemistry of 1-hexene was studied, and a new detailed chemical kinetic model was proposed and validated. The auto-ignition behavior and oxidation processes of 1-hexene at various conditions were predicted well by the kinetic model. Analysis showed that reactions associated with hydroxy radical addition to the double bond contribute most to the low-temperature reactivity of 1-hexene.

COMBUSTION AND FLAME (2021)

Article Energy & Fuels

Jet-Stirred Reactor Study of Low-Temperature Neopentane Oxidation: A Combined Theoretical, Chromatographic, Mass Spectrometric, and PEPICO Analysis

Jeremy Bourgalais et al.

Summary: The study investigated the oxidation of neopentane through a combination of experimental and theoretical analysis, revealing discrepancies between predicted and observed products, particularly concerning 2-methylpropanal and methacrolein. The findings suggest limitations in the kinetic model for describing fuel-specific low-temperature oxidation products and point to incomplete aspects of the model.

ENERGY & FUELS (2021)

Review Energy & Fuels

Photoelectron Photoion Coincidence Spectroscopy Provides Mechanistic Insights in Fuel Synthesis and Conversion

Patrick Hemberger et al.

Summary: This article discusses the importance of using advanced tools such as spectroscopy and mass spectrometry in catalysis and combustion research, focusing on studying the reaction mechanisms of biomass conversion and combustion. Through examples, it delves into the application of PEPICO technology and its role in gaining deep insights into various chemical processes.

ENERGY & FUELS (2021)

Article Chemistry, Physical

Direct time-resolved detection and quantification of key reactive intermediates in diethyl ether oxidation at T=450-600 K

Maria Demireva et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Thermodynamics

Revisiting 1-hexene low-temperature oxidation

Xiangzan Meng et al.

COMBUSTION AND FLAME (2017)

Review Chemistry, Physical

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Julien Bloino et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)

Article Chemistry, Physical

Products from the Oxidation of Linear Isomers of Hexene

Frederique Battin-Leclerc et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Physics, Atomic, Molecular & Chemical

Absolute photoionization cross-sections of some combustion intermediates

Bin Yang et al.

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2012)

Article Thermodynamics

Autoignition behavior of unsaturated hydrocarbons in the low and high temperature regions

Marco Mehl et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2011)

Article Chemistry, Physical

Photoionization of 2-pyridone and 2-hydroxypyridine

J. C. Poully et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

The reaction between propene and hydroxyl

Judit Zador et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Thermodynamics

Influence of the position of the double bond on the autoignition of linear alkenes at low temperature

R. Bounaceur et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2009)

Article Thermodynamics

Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study

Marco Mehl et al.

COMBUSTION AND FLAME (2008)

Article Physics, Atomic, Molecular & Chemical

The tunable VUV single-photon ionization mass spectrometry for the analysis of individual components in gasoline

Jing Wang et al.

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2007)

Article Physics, Atomic, Molecular & Chemical

Photoionization cross sections for reaction intermediates in hydrocarbon combustion

TA Cool et al.

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2005)

Article Thermodynamics

Experimental and modeling study of 1-hexene oxidation behind reflected shock waves

M Yahyaoui et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2005)

Article Thermodynamics

Modeling of the oxidation of large alkenes at low temperature

S Touchard et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2005)

Article Thermodynamics

On the influence of the position of the double bond on the low-temperature chemistry of hexenes

G Vanhove et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2005)

Article Chemistry, Physical

A complete basis set model chemistry. VII. Use of the minimum population localization method

JA Montgomery et al.

JOURNAL OF CHEMICAL PHYSICS (2000)