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    Combustion H2 O2 Sensit

    Uploaded by

    Clarence AG Yue
    Once you click the RUN button, Kintecus will run the model. To stop it, press Control-C in the Kintecus window. The document provides step-by-step instructions for setting up and running kinetic models in Kintecus using an Excel workbook: it describes entering reactions in the model worksheet, generating a species spreadsheet, setting parameters, running Kintecus from the control worksheet, and optionally plotting results or performing advanced analyses like sensitivity analysis or fitting to experimental data.

    Copyright:

    © All Rights Reserved
    Download as XLS, PDF, TXT or read online from Scribd

    Combustion H2 O2 Sensit

    Uploaded by

    Clarence AG Yue
    88 views12 pages
    Once you click the RUN button, Kintecus will run the model. To stop it, press Control-C in the Kintecus window. The document provides step-by-step instructions for setting up and running kinetic models in Kintecus using an Excel workbook: it describes entering reactions in the model worksheet, generating a species spreadsheet, setting parameters, running Kintecus from the control worksheet, and optionally plotting results or performing advanced analyses like sensitivity analysis or fitting to experimental data.

    Original Title

    Combustion_H2_O2_sensit.xls

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    © © All Rights Reserved

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    Once you click the RUN button, Kintecus will run the model. To stop it, press Control-C in the Kintecus window. The document provides step-by-step instructions for setting up and running kinetic models in Kintecus using an Excel workbook: it describes entering reactions in the model worksheet, generating a species spreadsheet, setting parameters, running Kintecus from the control worksheet, and optionally plotting results or performing advanced analyses like sensitivity analysis or fitting to experimental data.

    Copyright:

    © All Rights Reserved
    Download as XLS, PDF, TXT or read online from Scribd
    Download as xls, pdf, or txt
    88 views12 pages

    Combustion H2 O2 Sensit

    Uploaded by

    Clarence AG Yue
    Once you click the RUN button, Kintecus will run the model. To stop it, press Control-C in the Kintecus window. The document provides step-by-step instructions for setting up and running kinetic models in Kintecus using an Excel workbook: it describes entering reactions in the model worksheet, generating a species spreadsheet, setting parameters, running Kintecus from the control worksheet, and optionally plotting results or performing advanced analyses like sensitivity analysis or fitting to experimental data.

    Copyright:

    © All Rights Reserved
    Download as XLS, PDF, TXT or read online from Scribd
    Download as xls, pdf, or txt
    You are on page 1of 12

    RUN YOUR MODEL IN SIX STEPS

    0) Before we start, most worksheets have special comments in cells


    to help you out. You can recognize the comments by the red, small triangle
    in the upper-right hand corner like the one this cell has. Just move your pointer over
    the cell to see the comment. To see all the comments, under the "View" menu, select the
    "Comments" menu item
    1) Click the "model" worksheet tab below and enter your reactions in
    the cells provided.
    2) Click the "CONTROL" worksheet tab below and click
    the "Make Species Spreadsheet from Model"
    3) Click the "species" worksheet tab below and edit the initial concentrations, type a "Y" in the
    "Display Output ?" column for any species you wish to plot.
    4) Click the "parm" worksheet tab and enter your desired simulation time in the DAYS,HOURS,
    MINUTES, SECONDS cells
    5) Click the "CONTROL" worksheet tab below and click
    the "RUN" button. If you do not have a registration key, you will also
    have to press the ENTER key three times in the KINTECUS window
    (ie, click in the KINTECUS window, press ENTER three times)
    6) Click the "Plot Results" button on the CONTROL worksheet. That's it!!
    8) OPTIONAL: If you wish to include temperature evolution plots and reverse rate
    autocalculations, type -THERM on the Kintecus Switches cell located on the CONTROL
    worksheet. See the excel file "Combustion_workbook_OH.xls" as an example!
    9) OPTIONAL: If you wish to FIT experimental data to a model, enter your data in the "fitdata"
    worksheet, with Time(s) as the first column, first row. The species names should follow the
    Time(s) heading on the same row. Place your species/temperature data under the appropriate
    species column (if a species is missing data for a time point, place an N in the cell). Append a
    question mark, "?", to the end of values you wish for Kintecus to regress/fit. Type the additional
    switch "FIT:2:3:FITDATA.TXT" in the KINTECUS SWITCHES cell located on the CONTROL
    worksheet. You can also tryFIT:1:3:FITDATA.TXT , -FIT:1:1:FITDATA.TXT and
    FIT:2:1:FITDATA.TXT. Run Kintecus. You can see the "Enzyme_Regression_Fitting.xls" file as an
    example!!
    10) OPTIONAL: If you wish to do sensitivity analysis just use the SENSIT:1 on the command
    line.
    11) Prefixing the name of a worksheet with an "O_" will cause the entire worksheet to be
    written out as a tab-delimited text file. This allows you to save your perturbation files,
    databases, periodic tables, chemname files to be store in the Excel workbook.
    See the wolfrum or the GRI-MECH Excel workbook for an an example!
    12) OPTIONAL: You can calculate uncertainty bands just by adding the -conf switch on the
    command line. If you are in Excel, you will automatically see these plotted!
    13) There are many other interesting things you can do with your model, so please
    be sure to read the Kintecus.pdf documentation!

    Kintecus Control Spreadsheet Page

    James Ianni:

    NOTE** Most cells have comments which can be permanently shown on screen (like the one in this cell) by right

    Once you click the


    Kintecus will Run. T
    Control-C (hold Ctr
    in the Kintecus Win

    Kintecus Registration/Unlocking Key (enter in the cell below)

    Kintecus PATH (where Kintecus.exe and your files areThis


    located
    at. ie.
    C:\KINTECUS\
    example
    shows
    you the new) normalized sensitivity an
    C:\Kintecus\

    Kintecus Switches

    plotting abilities of the new Kintecus-Excel workbooks (NS


    implemented in Kintecus since 1996). Please be sure to us
    uppercase letters for the -SENSIT switch or else no NSA pl
    generated. This example takes 3 minutes on a PentiumIV.

    -INT:2 -show -THERM -SENSIT:1:35

    I am using the German/Russian version of Excel =

    James Ianni:
    Once you click the RUN button below,
    Kintecus will Run. To stop Kintecus, type a
    Control-C (hold Ctrl key, press the C key)
    in the Kintecus Window to halt Kintecus.

    new normalized sensitivity analysis (NSA)


    Kintecus-Excel workbooks (NSA has been
    ce 1996). Please be sure to use all
    NSIT switch or else no NSA plots will be
    es 3 minutes on a PentiumIV.

    Model Description SpreadSheet

    #
    #A

    T^m
    1.70E+13
    1.17E+09
    4.00E+14
    5.06E+04
    3.61E+17
    7.50E+12
    1.40E+14
    1.40E+13
    6.00E+08
    1.00E+18
    9.20E+16
    6.00E+19
    1.60E+22
    6.20E+16
    1.89E+13
    1.25E+13
    2.00E+12
    1.30E+17
    1.60E+12
    1.00E+13
    1.40E+14
    6.40E+09
    4.00E+13

    END

    Ea
    0
    1.3
    -0.5
    2.67
    -0.72
    0
    0
    0
    1.3
    -1
    -0.6
    -1.25
    -2
    -0.6
    0
    0
    0
    0
    0
    0
    0
    1
    0

    47780
    3626
    0
    6290
    0
    0
    1073
    1073
    0
    0
    0
    0
    0
    0
    -1788
    0
    0
    45500
    3800
    1800
    75800
    6280
    0

    Reaction
    H2+O2=2OH
    OH+H2=H2O+H
    O+OH=O2+H
    O+H2=OH+H
    H+O2+M[H2(2.86);N2(1.26);H2O(18.6)]=HO2
    OH+HO2=H2O+O2
    H+HO2=2OH
    O+HO2=O2+OH
    2OH=O+H2O
    2H+M[H2(0);H2O(0)]=H2
    2H+H2=2H2
    2H+H2O=H2+H2O
    H+OH+M[H2O(5)]=H2O
    H+O+M[H2O(5)]=OH
    2O+M=O2+M
    H+HO2=H2+O2
    2HO2=H2O2+O2
    H2O2+M=2OH+M
    H2O2+H=HO2+H2
    H2O2+OH=H2O+HO2
    O+N2=NO+N
    N+O2=NO+O
    OH+N=NO+H

    Comments
    D-L&W
    JAM 1986
    KLEMM,ET AL
    DIXON-LEWIS
    D-L
    D-L
    D-L
    COHEN-WEST.
    D-L

    D-L
    D-L
    NBS
    D-L

    #
    # Species
    #
    H2
    O2
    OH
    H2O
    H
    O
    HO2
    H2O2
    N2
    NO
    N
    #
    Ar
    END

    Species Description Spreadsheet


    Residence
    Time in CSTR(s)

    Initial
    Conc.
    0
    0
    0
    0
    0
    0
    0
    0
    0
    0
    0
    0

    2.93E-06
    8.80E-06
    0
    0
    0
    0
    0
    0
    2.93E-07
    0
    0
    1.00E-05

    Display Output External


    (Y/N) ?
    Conc.
    Y
    Y
    Y
    Y
    Y
    Y
    Y
    Y
    Y
    Y
    Y
    Y

    0
    0
    0
    0
    0
    0
    0
    0
    0
    0
    0
    0

    SSA ?
    (Y/N)
    No
    No
    No
    No
    No
    No
    No
    No
    No
    No
    No
    No

    Constant File?
    (Filename/#/No) Comments
    No
    No
    8.80E-06
    No
    No
    No
    No
    No
    No
    No
    No
    No
    No

    Parameter Description SpreadSheet

    #
    # See .pdf file for an explanation of each field
    #
    # Starting Integration Time

    Maximum Integration Time

    1.00E-06

    Ea UNITS (Kcal, KJ,J,CAL,K)

    1.00E-05 CAL

    #
    #Temperature (K) or Filename

    Pressure (Constant ? (Yes/No) ) Volume Profile (Filename/No)

    1000 Yes
    # Simulation Length:
    #
    DAYS

    Hours

    No
    Minutes

    0
    0
    0
    #
    #hv(filename)
    Sampling Interval (s)
    Percent(%)
    None1
    1
    0
    # THESE FIELDS BELOW (X0) ARE CURRENTLY NOT USED, LEAVE THEM AT 0
    # CSTR/PFR inlet Flow
    Temperature
    X0
    X0
    0
    0
    0
    #
    END

    SpreadSheet
    X0

    Conc. Units(moles/L, moles/cc, molecules/cc)

    MOLES/CM^3
    External Heat Source/Sink # OR Profile (Filename)

    X0
    OR Condutance:Extern. Temp OR Conductance:Ext.Temp.

    No

    Seconds

    PicoSeconds
    3.00E-04

    Accuracy

    0
    X0

    1.00E-08

    X0

    X0
    0

    #
    # Database
    # FileName
    1995_NASA_data
    #1994_thermo.dat
    #1995_Burcat_data
    #freetest.dat
    END

    Thermodynamic Description Spreadsheet


    INPUT
    F18:IG26:F1:F10:F10:F14:NL:F15:F15:F15:F15:F15:NL:F15:F15:F1
    F18:IG26:F1:F10:F10:F10:NL:F15:F15:F15:F15:F15:NL:F15:F15:F1
    F18:IG26:F1:F10:F10:F10:NL:F15:F15:F15:F15:F15:NL:F15:F15:F1
    FREE

    on Spreadsheet
    MAP
    SP:PH:LT:HT:MW:HA1:HA2:HA3:HA4:HA5:HA6:HA7:LA1:L
    SP:PH:LT:HT:CT:HA1:HA2:HA3:HA4:HA5:HA6:HA7:LA1:LA
    SP:PH:LT:HT:MW:HA1:HA2:HA3:HA4:HA5:HA6:HA7:LA1:L
    SP:PH:LT:CT:HT:LA1:LA2:LA3:LA4:LA5:LA6:LA7:HA1:HA

    Database
    Special Switches
    U1234:UPPL:CHF:FLUFF:SET(CT=1000):SYN
    U1234:UPPL:CHF:UPC
    U1234:UPPL:CHF:FLUFF:PHS:SET(CT=1000):SYN
    NONE

    Species
    Reservation List

    O2,O3,O

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