Chemical Kinetic Study on Reaction Pathway of Anisole Oxidation at Various Operating Condition

2020 ◽  
Author(s):  
Shrabanti Roy ◽  
Omid Askari
Keyword(s):  
Kinetic Study ◽  
Equivalence Ratio ◽  
Initial Conditions ◽  
Reaction Pathway ◽  
Chemical Kinetic ◽  
Chemical Mechanism ◽  
Experimental Result ◽  
Alternative Source ◽  
Stirred Reactor ◽  
Constant Volume Combustion Chamber

Abstract Biofuels are considered as an alternative source of energy which can decrease the growing consumption of fossil fuel, hence decreasing pollution. Anisole (methoxybenzene) is a potential source of biofuel produced from cellulose base compounds. It is mostly available as a surrogate of phenolic rich compound. Because of the attractive properties of this fuel in combustion, it is important to do detail kinetic study on oxidation of anisole. In this study a detail chemical mechanism is developed to capture the chemical kinetics of anisole oxidation. The mechanism is developed using an automatic reaction mechanism generator (RMG). To generate the mechanism, RMG uses some known set of species and initial conditions such as temperature, pressure, and mole fractions. Proper thermodynamic and reaction library is used to capture the aromaticity of anisole. The generated mechanism has 340 species and 2532 reactions. Laminar burning speed (LBS) calculated through constant volume combustion chamber (CVCC) at temperature ranges from 460–550 K, pressure of 2–3 atm and equivalence ratio of 0.8–1.4 is used to validate the generated mechanism. Some deviation with experimental result is observed with the newly generated mechanism. Important reaction responsible for LBS calculation, is selected through sensitivity analysis. Rate coefficient of sensitive reactions are collected from literature to modify and improve the mechanism with experimental result. The generated mechanism is further validated with available ignition delay time (IDT) results ranging from 10–20 atm pressure, 0.5–1 equivalence ratio and 870–1600 K temperature. A good agreement of results is observed at different operating ranges. Oxidation of anisole at stoichiometric condition and atmospheric pressure in jet stirred reactor is also used to compare the species concentration of the mechanism. This newly generated mechanism is considered as a good addition for further study of anisole kinetics.

scholarly journals Investigating the Effects of Chemical Mechanism on Soot Formation Under High-Pressure Fuel Pyrolysis

2021 ◽  
Vol 7 ◽  
Author(s):  
Nick J. Killingsworth ◽  
Tuan M. Nguyen ◽  
Carter Brown ◽  
Goutham Kukkadapu ◽  
Julien Manin
Keyword(s):  
High Pressure ◽  
Soot Formation ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Chemical Mechanism ◽  
Navier Stokes ◽  
Chemical Mechanisms ◽  
Constant Volume Combustion Chamber ◽  
Fuel Pyrolysis ◽  
Soot Model

We performed Computational Fluid Dynamics (CFD) simulations using a Reynolds-Averaged Navier-Stokes (RANS) turbulence model of high-pressure spray pyrolysis with a detailed chemical kinetic mechanism encompassing pyrolysis of n-dodecane and formation of polycyclic aromatic hydrocarbons. We compare the results using the detailed mechanism and those found using several different reduced chemical mechanisms to experiments carried out in an optically accessible, high-pressure, constant-volume combustion chamber. Three different soot models implemented in the CONVERGE CFD software are used: an empirical soot model, a method of moments, and a discrete sectional method. There is a large variation in the prediction of the soot between different combinations of chemical mechanisms and soot model. Furthermore, the amount of soot produced from all models is substantially less than experimental measurements. All of this indicates that there is still substantial work that needs to be done to arrive at simulations that can be relied on to accurately predict soot formation.

An experimental chemical kinetic study of the oxidation of diethyl ether in a jet-stirred reactor and comprehensive modeling

2018 ◽  
Vol 193 ◽  
pp. 453-462 ◽  
Author(s):  
Zeynep Serinyel ◽  
Maxence Lailliau ◽  
Sébastien Thion ◽  
Guillaume Dayma ◽  
Philippe Dagaut
Keyword(s):  
Kinetic Study ◽  
Diethyl Ether ◽  
Chemical Kinetic ◽  
Stirred Reactor ◽  
Comprehensive Modeling

A chemical kinetic study of the oxidation of dibutyl-ether in a jet-stirred reactor

2017 ◽  
Vol 185 ◽  
pp. 4-15 ◽  
Author(s):  
Sébastien Thion ◽  
Casimir Togbé ◽  
Zeynep Serinyel ◽  
Guillaume Dayma ◽  
Philippe Dagaut
Keyword(s):  
Kinetic Study ◽  
Chemical Kinetic ◽  
Dibutyl Ether ◽  
Stirred Reactor

Experimental and chemical kinetic study on the low temperature oxidation of 1,3-butadiene in a jet-stirred reactor

Fuel ◽  
2022 ◽  
Vol 315 ◽  
pp. 123168
Author(s):  
Geyuan Yin ◽  
Xin Lv ◽  
Erjiang Hu ◽  
Bo Xiao ◽  
Huixian Shen ◽  
...  
Keyword(s):  
Low Temperature ◽  
Kinetic Study ◽  
Chemical Kinetic ◽  
Low Temperature Oxidation ◽  
Temperature Oxidation ◽  
Stirred Reactor

scholarly journals An Experimental and Kinetic Modelling Study on Laminar Premixed Flame Characteristics of Ethanol/Acetone Mixtures

Energies ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6713
Author(s):  
Yangxun Liu ◽  
Weinan Liu ◽  
Huihong Liao ◽  
Wenhua Zhou ◽  
Cangsu Xu
Keyword(s):  
Sensitivity Analysis ◽  
Alternative Fuels ◽  
Reaction Pathway ◽  
Kinetic Modelling ◽  
Flame Structure ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Fuel Blends ◽  
Constant Volume Combustion Chamber ◽  
Pathway Analyses

Since both ethanol and acetone are the main components in many alternative fuels, research on the burning characteristics of ethanol-acetone blends is important to understand the combustion phenomena of these alternative fuels. In the present study, the burning characteristics of ethanol-acetone fuel blends are investigated at a temperature of 358 K and pressure of 0.1 MPa with equivalence ratios ranging from 0.7 to 1.4. Ethanol at 100% vol., 25% vol. ethanol/75% vol. acetone, 50% vol. ethanol/50% vol. acetone, 75% vol. ethanol/25% vol. acetone, and 100% vol. acetone are studied by the constant volume combustion chamber (CVCC) method. The results show that the laminar burning velocities of the fuel blends are between that of 100% vol. acetone and 100% vol. ethanol. As the ethanol content increases, the laminar burning velocities of the mixed fuels increase. Furthermore, a detailed chemical kinetic mechanism (AramcoMech 3.0) is used for simulating the burning characteristics of the mixtures. The directed relation graph (DRG), DRG with error propagation (DRGEP), sensitivity analysis (SA), and full species sensitivity analysis (FSSA) are used for mechanism reduction. The flame structure of the skeletal mechanism does not change significantly, and the concentration of each species remains basically the same value after the reaction. The numbers of reactions and species are reduced by 90% compared to the detailed mechanism. Sensitivity and reaction pathway analyses of the burning characteristics of the mixtures indicate that the reaction C2H2+H(+M)<=>C2H3(+M) is the key reaction.

Analysis of an Extended Ionization Equilibrium in the Post-Flame Gases for Spark Ignited Combustion

2004 ◽  
Author(s):  
A. Ahmedi ◽  
F. Mauss ◽  
B. Sunde´n
Keyword(s):  
Initial Conditions ◽  
Chemical Species ◽  
Chemical Kinetic ◽  
Constant Volume ◽  
Chemical Mechanism ◽  
Thermal Ionization ◽  
Combustion Model ◽  
Ionization Degree ◽  
Pressure History ◽  
Temperature And Pressure

Constant volume combustion is studied, using a zero-dimensional model, which is a wide-ranging chemical kinetic simulation that allows a closed system of gases to be described on the basis of a set of initial conditions. The model provides an engine- or reactor-like environment in which the engine simulations allow for a variable system volume and heat transfer both to and from the system. The combustion chamber is divided into two zones as burned and unburned ones, which are separated by a thin adiabatic flame front in the combustion model used in this work. A detailed chemical mechanism is applied in each zone to calculate the temperature and pressure history. Equilibrium assumptions have been adopted for the modeling of the thermal ionization, in which Saha’s equation was derived for singly ionized molecules. The investigation is focused on the thermal ionization and electron attachment of 13 chemical species by solving a set of 6 chemical reactions dynamically, the equilibrium calculation using Saha’s equation is performed in a post process, using the temperature and pressure history from the previous model. The experiments that were used for the validation of this model were performed in constant-volume bomb. The outputs generated by the model are temperature profiles, species concentration profiles, ionization degree and an electron density for each zone. The model also predicts the pressure cycle and the ion current. The results from the simulation show good agreement with the experimental measurements and literature data.

Sign in / Sign up

Export Citation Format

Share Document