Biofuels are considered as an alternative source of energy which can decrease the growing consumption of fossil fuel, hence decreasing pollution. Its oxygenated nature helps to increase fuel performance and also further reduce the greenhouse gas emission. Anisole (methoxybenzene) is a potential source of biofuel produced from cellulose base compounds.  It is mostly available as a surrogate of phenolic rich compound. As a blending component, anisole has a high-octane rating in spark ignition engine. 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 properties as a form of temperature, pressure and mole fractions. Proper thermodynamic and reaction library is used to capture the aromaticity of anisole. Some known species collected from literature are also defined as the input condition to ensure proper pathway for oxidation. The generated mechanism has 392 species and 3730 reactions. Laminar burning speed (LBS) data calculated through constant volume combustion chamber (CVCC) at temperature ranges from 400-550 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 at low temperature oxidation of laminar burning speed calculation, is selected through sensitivity analysis. Rate co-efficient of sensitive reactions are collected from literature data to modify and improve the mechanism with experimental result. The generated mechanism is further validated with available ignition delay time result of both shock tube and rapid compression machine (RCM) result available in literature, ranges from 10-40 atm pressure, 0.5-1 equivalence ratio and 870-1600 K temperature.  A good agreement of results at different temperature, pressure and equivalence ratio is observed. Oxidation of anisole at stoichiometric condition and atmospheric pressure in jet stirred reactor is also used to compare the species mole fraction of the mechanism. A considerable agreement is found for the mole fraction of different species of the mechanism with experiment. A path analysis on jet stirred reactor condition is done in explaining the important pathways in branching ratio of anisole during oxidation. This newly generated mechanism is considered as a good addition for further study of anisole kinetics.


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

Division / Sponsors: 
Aerospace, Bioengineering, Applied Mechanics, Design Engineering Division, Advanced Energy Systems, Manufacturing Engineering Division, Noise Control and Acoustics, Nondestructive Evaluation, Diagnosis, and Prognosis (NDPD), Nuclear Engineering Division, Process Industries Division, Fluids Engineering, Heat Transfer, Materials, Microelectromechanical Systems, Safety Engineering and Risk Analysis, Computers & Information in Engineering


Paper Proceedings: https://asmedigitalcollection.asme.org/IMECE/IMECE2020/volume/84478

IMECE2020 - Virtual Conference

Supporting the need among researchers worldwide for additional online and multimedia content, ASME now offers the ASME Conference Video Collection. This platform will collect and provide long-term access to conference presentation videos, encompassing all technology areas within ASME's technical conference and events program. About 30,000-40,000 engineers across all mechanical engineering and related disciplines participate in ASME conferences each year. This includes authors of approximately 6,000 to 8,000 technical papers published by ASME, the majority of whom also submit video presentations for our virtual conferences. The video collection will be available as an add-on to existing product packages or as a separate subscription.