Experimental and theoretical insight into hydroxyl and sulfate radicals-mediated degradation of carbamazepine
Carbamazepine (CBZ), a widely detected pharmaceutical in wastewaters, cannot currently
be treated by conventional activated sludge technologies, as it is highly resistant to …
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
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 …
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
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 …
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 …
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
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 …
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 …
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
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 …
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
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 …
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
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 …
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
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 …
been investigated theoretically in the present work. For these reactions, the reaction …