Experimental and theoretical insight into hydroxyl and sulfate radicals-mediated degradation of carbamazepine

R Xiao, J Ma, Z Luo, W Zeng, Z Wei, R Spinney… - Environmental …, 2020 - Elsevier
Carbamazepine (CBZ), a widely detected pharmaceutical in wastewaters, cannot currently
be treated by conventional activated sludge technologies, as it is highly resistant to …

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate

A Ahmed, WJ Pitz, C Cavallotti, M Mehl… - Proceedings of the …, 2019 - Elsevier
Small esters represent an important class of high octane biofuels for advanced spark ignition
engines. They qualify for stringent fuel screening standards and could be synthesized …

Pressure-dependent kinetics of methyl formate reactions with OH at combustion, atmospheric and interstellar temperatures

J Wu, H Ning, L Ma, W Ren - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
We report the first theoretical characterization of the pressure-dependence of hydrogen
abstraction from methyl formate (MF) by a hydroxyl radical (OH) at combustion, atmospheric …

Study of combustion characteristics of linear carbonates (DMC/DEC/EMC) and cyclic carbonate (EC): Laminar burning velocity and chemical reaction kinetics …

G Feng, Q Yang, Z Liu, Z Jiang, C Zhao, K Wang… - Fuel, 2024 - Elsevier
Experimental and chemical kinetics studies on the combustion of linear and cyclic
carbonates are essential for gaining insight into the complex chemical reaction processes …

A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

A Shiroudi, K Hirao, K Yoshizawa, M Altarawneh… - Fuel, 2020 - Elsevier
This work reports a computational kinetic study on the pyrolysis of isopropyl propionate (IPP)
as a biodiesel model using density functional theory (DFT), namely ωB97XD and M06-2X …

Kinetic investigations on the high-and low-temperature chemistry of ethyl acetate

P Morsch, M Döntgen, KA Heufer - Combustion and Flame, 2022 - Elsevier
Although esters are discussed and used as biodiesel fuels, the fundamental understanding
of their combustion, especially for ethyl esters, is still deficient. To improve both the …

First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates

TM El-Gogary, LA Heikal, MA Abdel-Rahman… - Theoretical Chemistry …, 2021 - Springer
Unimolecular pyrolysis of isopropyl acetate (IPA) and isopropyl propanoate (IPP) esters as
biodiesel surrogates has been carried out using density functional theory (DFT) at BMK/DZ …

Gamma-valerolactone (GVL) as a biofuel: Investigation of GVL thermal decomposition and GVL+ OH reaction

D Liu, A Farooq - Combustion and Flame, 2023 - Elsevier
Recent works have highlighted the potential of lignocellulosic-derived γ-valerolactone (GVL)
as a promising biofuel or a fuel additive. Its detailed chemistry is, however, not yet well …

Mini review of current combustion research progress of biodiesel and model compounds for gas turbine application

Z Liu, T Lian, W Li, C Cao, H Xiong, Y Li - Energy & Fuels, 2021 - ACS Publications
Biodiesel is one of the most promising low-carbon fuels and has been applied in internal
combustion engines. In recent years, there have been emerging interests in the application …

Multistructural Variational Reaction Kinetics of the Simplest Unsaturated Methyl Ester: H-Abstraction from Methyl Acrylate by H, OH, CH3, and HO2 Radicals

W Li, J Li, H Ning, Y Shang, SN Luo - The Journal of Physical …, 2021 - ACS Publications
The H-abstraction reaction kinetics of methyl acrylate (MA)+ H/OH/CH3/HO2 radicals have
been investigated theoretically in the present work. For these reactions, the reaction …