Kinetics and dynamics study of the OH+ C 2 H 6→ H 2 O+ C 2 H 5 reaction based on an analytical global potential energy surface
To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and
the ethane molecule, an analytical full-dimensional potential energy surface was developed …
the ethane molecule, an analytical full-dimensional potential energy surface was developed …
Benchmark ab initio characterization of the abstraction and substitution pathways of the OH+ CH 4/C 2 H 6 reactions
B Gruber, G Czakó - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
We report a comprehensive ab initio investigation of the OH+ CH4/C2H6 reactions using a
high-level composite approach based on CCSD (T)-F12b/aug-cc-pVTZ geometries and …
high-level composite approach based on CCSD (T)-F12b/aug-cc-pVTZ geometries and …
A theoretical kinetic study of 1-butyne, 2-butyne, and 3-methyl-1-butyne combustion
X Bai, Y Li, J Wu, S Liu, H Lu, SS Nagaraja… - Combustion and …, 2024 - Elsevier
Propargylic radicals are an essential component in molecular weight growth kinetics and
can react to form polycyclic aromatic hydrocarbons and soot. To establish rate rules for …
can react to form polycyclic aromatic hydrocarbons and soot. To establish rate rules for …
A shock tube kinetic study on the branching ratio of methanol+ OH reaction
Methanol (CH 3 OH) is the simplest alcohol and is considered to be a future fuel, produced
by solar-driven reduction of carbon dioxide. The reaction of methanol and hydroxyl radicals …
by solar-driven reduction of carbon dioxide. The reaction of methanol and hydroxyl radicals …
Insights into the reactions of hydroxyl radical with diolefins from atmospheric to combustion environments
Hydroxyl radicals and olefins are quite important from a combustion and an atmospheric
chemistry standpoint. Large amounts of olefinic compounds are emitted into the earth's …
chemistry standpoint. Large amounts of olefinic compounds are emitted into the earth's …
Direct and steady state rate constants of C 2 H 6+ X (X= H, Cl, OH): influence of the van der Waals well
W Cheng, W Wang - New Journal of Chemistry, 2023 - pubs.rsc.org
The reaction of ethane with an atom or radical is the benchmark system to study the kinetics
and dynamics of the polyatomic chemical reaction. The rate constants and kinetic isotope …
and dynamics of the polyatomic chemical reaction. The rate constants and kinetic isotope …
An ONIOM-Based High-Level Thermochemistry Study on Hydrogen Abstraction Reactions of Large Straight-Chain Alkanes by Hydrogen, Hydroxyl, and Hydroperoxyl …
Accurate thermochemical data are of great importance in developing quantitatively
predictive reaction mechanisms for transportation fuels, such as diesel and jet fuels, which …
predictive reaction mechanisms for transportation fuels, such as diesel and jet fuels, which …
On the reaction of OH radicals with C2 hydrocarbons
The reaction of hydroxyl radicals with fuel components and combustion intermediates is one
of the most important steps for fuel oxidation. These reactions constitute the primary …
of the most important steps for fuel oxidation. These reactions constitute the primary …
C2链烃在热解/气化中的碳链裂解机理及速率常数计算研究
朱中旭， 唐烽， 金余其， 陈思雨， 马家瑜 - 燃料化学学报(中英文), 2023 - rlhxxb.sxicc.ac.cn
链烃裂解在热解/气化过程中大量存在, 其中, 轻质链烃反应时间短并且存在多种反应路径,
难以通过实验的方式对单一演变路径进行准确的检测和分析. 本研究选用Gaussian …
难以通过实验的方式对单一演变路径进行准确的检测和分析. 本研究选用Gaussian …
Computational study on the chain cracking mechanisms and rate constants of C2 chain hydrocarbons during pyrolysis/gasification
Z ZHU, F TANG, Y JIN, S CHEN… - Journal of Fuel Chemistry …, 2023 - rlhxxb.sxicc.ac.cn
Chain hydrocarbons cracking always occurs in pyrolysis/gasification. Among them, the
reaction time of light chain hydrocarbons is short and they have many reaction paths, which …
reaction time of light chain hydrocarbons is short and they have many reaction paths, which …