Possible use as biofuels of monoaromatic oxygenates produced by lignin catalytic conversion: A review

F Battin-Leclerc, N Delort, I Meziane, O Herbinet… - Catalysis Today, 2023 - Elsevier
Small aromatic molecules with oxygen-containing functional groups (monoaromatic
oxygenates) are common products of the catalytic depolymerization of lignin, which can be …

Insights into evolution mechanism of PAHs in coal thermal conversion: A combined experimental and DFT study

YF Chen, S Su, LP Zhang, L Jiang, MX Qing, HY Chi… - Energy, 2021 - Elsevier
The evolution mechanism and energy conversion of volatile in low-rank coal with pyrolysis
temperatures still remain uncertain. The experimental results on gas products and light tar …

Computational thermochemistry of oxygenated polycyclic aromatic hydrocarbons and relevant radicals

T Wang, KK Yalamanchi, X Bai, S Liu, Y Li, B Qu… - Combustion and …, 2023 - Elsevier
Oxygenated polycyclic aromatic hydrocarbons (OPAHs) have attracted growing attention
due to their toxicological harmfulness and significant role in soot formation. This study …

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

VK Prasad, MH Khalilian, A Otero-de-la-Roza… - Scientific data, 2021 - nature.com
We present an extensive and diverse dataset of bond separation energies associated with
the homolytic cleavage of covalently bonded molecules (AB) into their corresponding radical …

Molecular dynamics simulations and experimental study on deconvolution of volatile–char interaction in coal pyrolysis: Insight into the role of O-containing compound …

M Ma, Y Bai, J Wei, X Song, P Lv, J Wang, W Su… - Chemical Engineering …, 2023 - Elsevier
Abstract Information on energy states, evolutionary paths, microstructure, and chemical
bonding properties of reactants and products under volatile–char interaction cannot be …

Effects of steam and CO2 on gasification tar composition and evolution of aromatic compounds

F Tang, Z Zhu, C Xu, Y Chi, Y ** - Waste Management, 2023 - Elsevier
The removal of tar is conducive to improving the energy efficiency of downstream equipment
and reducing the damage caused to it. In this study, a two-stage continuous feeding …

What a difference a chlorine makes: The remarkable unimolecular ion chemistry of phenyl formate and phenyl chloroformate

B Lowe, AL Cardona, J Salas, A Bodi… - Journal of Mass …, 2024 - Wiley Online Library
Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy and tandem mass
spectrometry were employed to explore the ionisation and dissociative ionisation of phenyl …

Oxidation study of benzaldehyde with synchrotron photoionization and molecular beam mass spectrometry

JT Chen, D Yu, W Li, WY Chen, SB Song, C **e… - Combustion and …, 2020 - Elsevier
The oxidation of benzaldehyde (A1CHO) at atmospheric pressure in a jet-stirred reactor at
equivalence ratios of 0.4 and 2.0 within 475–900 K was studied. The intermediates and …

Experimental and kinetic modeling studies of 2-acetylfuran pyrolysis at atmospheric pressure

W He, Q Xu, C **e, J Yin, P Li, Z Wang, L Zhang… - Combustion and …, 2022 - Elsevier
Furan-based derivatives are promising biomass fuels that may be used directly in internal
combustion engines as alternative fuels or as additives to fossil fuels. In this work, the …

Theoretical study of the hydrogen abstraction reactions from substituted phenolic species

QD Wang, MM Sun, J Liang - Computational and Theoretical Chemistry, 2021 - Elsevier
The growing interest in the use of bio-oils requires a detailed understanding of its
combustion chemical kinetics. Bio-oils contain a large variety of oxygenated organic …