Kintech Lab - Intagrated Tools for Inventive Solutions
Home   »  Solutions   »  Combustion   »  Aviation Kerosene Combustion

Combustion of Aviation Kerosene: Multiscale, First-Principles-Based Development of Predictive Kinetic Mechanism and its Application to CFD Modeling

Customer Goals and Requirements

Predictive modeling at present is widely used for the design and optimization of power generation devices as well as for the prediction of the levels of pollutant emissions in clean combustion. Therefore, predictive reduced kinetic mechanisms of fuel combustion based on detailed physicochemical mechanisms accepted from multidimensional modeling are of vital importance. The development and implementation of this approach allows the reduction of cost and time as well as risks due to the development of innovative products and technologies. In the framework of an international research project, RRC “Kurchatov Institute” (Russia), Kintech Lab, Ltd. (Russia), Semenov Institute of Chemical Physics RAS (Russia) in collaboration with Argonne National Laboratory (USA) and GE Global Research (USA) have developed a detailed, reduced, and global kinetic mechanisms of the combustion of Jet A commercial aviation kerosene. Along with participation in the project, Kintech Lab provided the participants with Khimera and Chemical Workbench software for the development of kinetic mechanisms of different levels within the multiscale first-principles-based approach.

Kintech Solution
Kinetic mechanisms for Jet A surrogate (9.1 wt % hexane + 18.2 wt % benzene + 72.7 wt % decane).
Kinetic mechanisms, developed for Jet A surrogate (9.1 wt % hexane + 18.2 wt % benzene + 72.7 wt % decane)

Kinetic mechanisms, developed for the Jet A surrogate. A three-species (9.1 wt % hexane + 18.2 wt % benzene + 72.7 wt % decane) surrogate for Jet A was accepted as a basis for the development of the predictive kinetic mechanisms of Jet A combustion. The collaborative team of experts have developed a multistage approach for the construction and validation of kinetic mechanisms:

  • construction of a detailed multistep kinetic mechanism on the basis of a multiscale approach and its verification; 
  • derivation of the reduced and overall kinetic mechanisms from the detailed kinetic mechanism and their verification;
  • verification of the overall mechanism in CFD simulations of the detonative combustion of Jet A and its comparison with the results of experiments.

The developed mechanisms were compared with the results of the experiments specifically designed for the project.


Step1. Construction of the detailed kinetic mechanism

The detailed mechanism was built on the basis of a hierarchical multiscale approach:

  1. Construction of the detailed mechanism: sets of the reagents, intermediates, and products of reactions.
  2. Ab initio calculation of unknown thermochemical and reactivity parameters for molecules, atoms, and radicals involved in the mechanism; evaluation of rate constants for elementary reactions with Khimera software.
  3. Verification of the detailed kinetic mechanism against the experimental data on ignition-delay times in shock tube experiments for Jet A and Jet A-surrogate using Chemical Workbench software.
Potential energy diagram for the formation and unimolecular decomposition of the n-hexyl-2-peroxy radical calculated with GAUSSIAN03.
Potential energy diagram for the formation and unimolecular decomposition of the n-hexyl-2-peroxy radical calculated with GAUSSIAN03
gasification, gasifier, carbonaceous materials, coal, petroleum, biofuel, biomass, synthesis gas, Fischer-Tropsch process, pyrolysis, devolatilization, gasifier, tar, carbon dioxide, Waste gasification, Plasma arc waste disposal, Synthetic fuel.
Micro-kinetic calculation of the rate constant for the reaction C5H12 + OH = C5H11 + H2O using KHIMERA

Step 2. Derivation of the reduced and overall kinetic mechanism

Tools for mechanism reduction, Element Flux Diagrams, Rate of Production Analysis, and Sensitivity testers (available in Chemical WorkBench) were used for the three-step reduction of the validated detailed kinetic mechanism.

  1. Derivation of a skeletal mechanism using Element Flux Diagrams and Rate of Production Analysis.
  2. Derivation of a reduced mechanism for the targeted range of conditions using Sensitivity testers.
  3. Derivation of an overall mechanism using Quasi-Stationary Species Approximation.
Sensitivity analysis of the kinetic mechanism for kerosene combustion.
Reaction Path Diagram for C-element in n-decane/air combustion
gasification, gasifier, carbonaceous materials, coal, petroleum, biofuel, biomass, synthesis gas, Fischer-Tropsch process, pyrolysis, devolatilization, gasifier, tar, carbon dioxide, Waste gasification, Plasma arc waste disposal, Synthetic fuel
Sensitivity analysis of the kinetic mechanism for kerosene combustion

Step 3. Validation of the overall mechanism in CFD simulation of the detonative combustion of Jet A

The developed overall mechanism of Jet A combustion was verified against experimental data on the ignition of Jet A-air mixtures behind reflected shock waves. The CFD (Computational Fluid Dynamics) simulations were conducted, and ignition delay times behind reflected shock waves and the velocities of reflected shock/detonation waves in stoichiometric Jet A/air mixture were compared with the corresponding experimental data. The results of specifically designed experiments were used: A.J. Dean, O.G. Penyazkov, K.L. Sevruk, B. Varatharajan. Ignition of aviation kerosene at high temperatures. 20th ICDERS, Montreal, Canada, 2005

overall mechanisms for Jet A-surrogate against ignition-delay times for real Jet A, Reflected shock/detonation wave velocity predicted in CFD simulation with the overall kinetic mechanism.
Validation of the detailed, reduced, and overall mechanisms for Jet A-surrogate against ignition-delay times for real Jet A
environment protection, technology, engineering, chemical engineering, fuel, jet-a, kerosene, combustion, catalytic activity, multiphysics, multiscale modeling, first principles calculations, chemical mechanism development, detailed mechanism reduction, mechanism development, hydrocarbon engineering
1D problem of stoichiometric Jet A/air ignition behind the reflected shock wave
Reflected shock/detonation wave velocity predicted in CFD simulation with the overall kinetic mechanism