design-of-experiments

Optimally design flow reactor experimental conditions with Sensiztized_0D_Experiment.py Optimally design flame experimental conditions with Sensitized_Flame_Experiment.py

This is version 1.1. Some changes have been made after submission of the manuscript submitted to Frontiers in Mechanical Engineering. For the code version that was submitted for publication can be found here

Simulation Initializer Usage

The file Simulation_Initializer.py contains options that control the simulations. This is the major file that a typical user will modify.

• User shall provide simulation type to be run to Simulation_Type, current build has two options (0D, 1D)

  • 0D will run zero-dimensional simulation
  • 1D will run one-dimensional simulation

• User shall provide mixture type to be used to Mixture_type. Current build has 8 options:

  • phi_oxi/dil specifies the equivalence ration and oxidizer to diluent ratio
  • phi_fuel/dil specifies the equivalence ration and fuel to diluent ratio
  • phi_fuel specifies the equivalence ratio and fuel mole fraction
  • phi_oxi specifies the equivalence ratio and oxidizer mole fraction
  • phi_dil specifies the equivalence ratio and diluent mole fraction
  • fuel_dil specifies the fuel and diluent mole fractions
  • oxi_dil specifies the oxidizer and diluent mole fractions
  • oxi_fuel specifies the oxidizer and fuel mole fractions

• User shall provide a list of parameters to the thermodynamic variables and mixture parameters below, to be used in creating thermodynamic and mixture properties. All parameters are lists of three numbers.

  • First Number: Initial point
  • Second Number: End Point
  • Third Number: Number of points. If set to 1, only first point is evaluated
  • Thermodynamic Variables:
    • Pressure: Atmosphere [atm]
    • Temperature: Kelvin [K]
  • Mixture parameters. Not all of these will be used, depending on Mixture_type
    • Equivalence: Dimensionless (<1:Fuel Lean, 1:Unity, >1:Fuel Rich)
    • fraction_in_oxidizer_or_fuel: Percentage of Total Fuel or Oxidizer [%]
    • fuel_fraction: Percentage of Total Mixture [%]
    • oxidizer_fraction: Percentage of Total Mixture [%]

• User shall provide the type of scale for the array of parameters created.

  • Array_type current options ('log', 'lin')

• Mechanism defines the filename of the cantera model used in the simulation.

• User shall provide the Fuel, Oxidizer, and Diluent Chemical Formulas

  • Fuel and Oxidizer can either be a single chemical string or multichemical list
    • For multichemical follow structure ['Chemical1', % of Total, ...], or use a dictionary {'species1': mole fraction, 'species2': mole fraction, ...}
    • The percentage following the chemical name should sum up to 1
  • Diluent should be a single chemical added to the mixture

• User provides the conditions specific to the geometry of the simulations

  • Zero-Dimensional simulations:
    • SpecificSpecies is a list of species of interest to collective senstivities against each reaction and time step.
    • Starttime is a float used in the case a reading is too early.
    • Endtime is a float that defines the end time of the simulation.
    • Delta_T is a float that defines the maximum allowed temperature rise.
    • threshold is a float that is determined by the equipment minimum ppm reading.
  • One-Dimensional simulations (Flame)
    • Mingrid is an integer that defines the minimum number of grid points in each flame simulation.
    • Mul_soret is a boolean. If true increase the accuracy of the simulation by calculating multicomponent diffusion and soret effect.
    • Loglevel is a integer from 0 to 10. The greater the number the more information is printed on the screen.

• User shall provide additional options.

  • Save_files if True will save results from simulation used in plotting
  • Save_Time only for Zero-Dimensional simulation, if True saves mole_fraction data used in GUI

Plotting Scripts

There are two plotting scripts avalaible. A 0D and 1D plotting script.

For Zero-Dimensional plotting open: Sensitized_0D_Plotting.py

• User shall provide reactions of interest in Rxn_interest list.
  • If Rxn_interest is left blank no plots of specific reactions will be created.
• User shall provide minimum threshold of sensitivitiy to Threshold.
  • If the sensitivity of a reaction is greater than, or equal, to Threshold data will be plotted for that case.

For One-Dimensional plotting open: Sensitized_Flame_Plotting.py

• User shall provide reactions of interest in Rxn_interest list.
  • If Rxn_interest is left blank no plots of specific reactions will be created.
• User shall provide four strings to list Four_Plot. Sensitivity will be plotted against these four variables.
  • Options are 'T', 'F', 'Phi', 'O2', 'Su', 'P', or any species name.
  • If left blank options 'P', 'F', 'Phi', 'O2' will be used
• User shall provide minimum flame speed in m/s to Min_speed.
  • Default Min_speed is set to 0
  • If the flame speed is above the specified value data will be plotted for that case
• User shall provide number of top reactions to normalize data to Nrxns.
  • Nrxns will define how many of the top reactions in decending order that are used to normalize sensitivities.
• User shall provide minimum threshold of sensitivitiy to Threshold.
  • If the sensitivity of a reaction is greater than, or equal, to Threshold data will be plotted for that case.

Run Plotting Scripts

• After setting up variables for plotting script user is prompted with a message
• 'Please type name of folder, 1, or 2.'
• ' 1 or blank: Use the last folder that was analyzed.'
• ' 2: Use the last folder that was simulated:'
• User shall provide the name of the folder, or the number requested, to pull data from simulation folder.

License

CSULA

Publication

For more details, see the publication in Frontiers in Mechanical Engineering