Kintech Lab - Intagrated Tools for Inventive Solutions

Mechanism WorkBench is a ground braking software tool for automatic reduction of chemical kinetic mechanisms. It adapts the accurate detailed chemistry for massive engineering simulation of chemical reactions. Using Mechanism Workbench engineers will substantially increase the accuracy of the CFD modeling, while keeping short turn-around time of the simulations.

Chemical Workbench 4.0

Mechanism Workbench Highlights

Fully automated mechanism reduction – no background in mechanism reduction methods is required

  • Three simple steps in mechanism reduction setup
    • Select mechanism to be reduced
    • Define the set of processes to be simulated (i.g. self-ignition and turbulent flame for Internal Combustion Engine simulation, turbulent flame for Gas Turbine simulations)
    • Specify the targets and required accuracy to be preserved during reduction process (e.g. ignition delay time for self-ignition, NOx and CO concentrations for ignition and turbulent flame)
    • Get smallest reduced mechanism and detailed report on its performance
  • Templates of mechanism reduction for most popular applications
    • Internal Combustion Engines (self-ignition and turbulent combustion)
    • Gas turbines (turbulent combustion)

Customization of the mechanism reduction and analysis for power users

  • Capability to setup a custom mechanism reduction procedure
    • Select desired set of processes based on available reactor models (batch reactor, well-stirred reactor, plug flow reactor, laminar flames)
    • Extensive set of available targets and comparison methods, which fit the wide set of applications
  • Do more with detailed and reduced mechanisms: Edit, Test, Merge

Integration with third-party software

  • Reads chemical kinetics mechanisms in CHEMKIN format for reduction
  • Writes reduced mechanism in CHEMKIN format to be used by third party software like CFD codes, chemical kinetics software, etc.
  • Use KintechDB as a source of detailed mechanism for reduction
  • Store reduced mechanisms into KintechDB for future use and sharing with the colleagues
Chemical Workbench features

Mechanism Workbench examples

Reduced mechanism for n-heptane ignition

Problem:
The problem setup is as in the previous example 4. The difference is only in the mechanism reduction strategy:

  • Reduce mechanism for self-ignition applications for several temperatures: 700K, 900K, 1100K, 1300K, 1500K
  • Check the performance of the reduced mechanism in the whole requested range of conditions: 600 – 1500K with step 100K
Conditions of interest:
  • Temperature – 600 - 1500K
  • Pressure 40 atm
  • N-C7H16:O2:N2 = 0.09:1:3.76 (by volume)
Targets:
For reduction:

  • Ignition delay time (identified by time moment of maximum heat release rate), maximum introduced error is 10% in comparison with detailed mechanism
  • Temperature profile should be similar between reduced and detailed mechanism: maximum of temperature deviation on the scaled profiles should not exceed 100 K.
For tests:

  • Ignition delay time (identified by time moment of maximum heat release rate), maximum introduced error is 20% in comparison with detailed mechanism
Setup:
As a reference mechanism to be reduced the LLNL n-heptane oxidation mechanism is selected (Curran, H. J., P. Gaffuri, W. J. Pitz, and C. K. Westbrook, "A Comprehensive Modeling Study of n-Heptane Oxidation" Combustion and Flame 114:149-177 (1998)).
Result:
The reduced mechanism includes:

  • 132 species
  • 295 reactions

Mechanism Workbench - a software tool for automatic reduction of chemical kinetic mechanisms.

Mechanism Workbench - a software tool for automatic reduction of chemical kinetic mechanisms.

Reduced mechanism for gasoline ignition, turbulent combustion and NOx emissions

Problem:
It is required to obtain the reduced mechanism, which is capable to describe low-temperature ignition as well as its turbulent combustion (with quenching) and NOx emissions at engine conditions for gasoline surrogate with composition 20% of n-heptane and 80% of iso-octane. The selected approach is to simultaneously account for two types of the processes and targets in the frame of the single reduction procedure

Conditions of interest:
Ignition:

  • Initial temperature – 700 - 1200K
  • Pressure 40 atm
  • Fuel composition: 80% iso-C8H18 + 20% n-C7H16
  • Stoichiometric ratio: 1.0
Turbulent combustion:

  • Initial temperature – 700 - 1200K
  • Pressure 40 atm
  • Fuel composition: 80% iso-C8H18 + 20% n-C7H16
  • Stoichiometric ratio: 1.0
  • Residence time in well-stirred reactor (turbulent eddies): 10-8 – 1 s.
Targets
For ignition:

  • Ignition delay time (identified by time moment of maximum heat release rate), maximum introduced error is 10% in comparison with detailed mechanism
  • Temperature profile should be similar between reduced and detailed mechanism: maximum of temperature deviation on the scaled profiles should not exceed 100 K.
For turbulent combustion:

  • Temperature in WSR with accuracy of 100K for whole range of residence time.
  • NO with accuracy of 10% for whole range of residence time.
Setup:
As a reference mechanism to be reduced the complete CREC POLIMI mechanism (E. Ranzi, A. Frassoldati, R. Grana, A. Cuoci, T. Faravelli, A.P. Kelley, C.K. Law, Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels, Progress in Energy and Combustion Science, 38 (4), pp. 468-501 (2012), DOI: 10.1016/j.pecs.2012.03.004) with NOx chemistry part included (A. Cuoci, A. Frassoldati, T. Faravelli, E. Ranzi, Formation of soot and nitrogen oxides in unsteady counterflow diffusion flames, Combustion and Flame 156 (10), pp. 2010-2022 (2009), doi:10.1016/j.combustflame.2009.06.023).
Result:
The reduced mechanism includes

  • 114 species
  • 282 reactions

Mechanism Workbench - a software tool for automatic reduction of chemical kinetic mechanisms.

Mechanism Workbench - a software tool for automatic reduction of chemical kinetic mechanisms.

Mechanism Workbench - a software tool for automatic reduction of chemical kinetic mechanisms.


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