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RUN YOUR EQUILIBRIUM 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 "species" worksheet tab below and enter in your species, edit the initial
concentrations, type a "Y" in the "Display Output ?" column for any species you wish to plot.
2) Click the "parm" worksheet tab and enter your desired temperature and other settings
3) 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)
4) Click the "Plot Results" button on the CONTROL worksheet. That's it!!
5) 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!!
6) 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)

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 are located at. ie. C:\KINTECUS\ )
C:\Kintecus\

Kintecus Switches
-show -EQUIL -x

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.

#
# Species
#
H2O
O2
OH
O
H2
END

Species Description Spreadsheet


Residence
Time in CSTR(s)
0
0
0
0
0

Initial
Conc.
0.00E+00
0.3
0.00E+00
0.00E+00
2.00E-01

Display Output
(Y/N) ?
YES
YES
YES
YES
YES

External
Conc.
0
0
0
0
0

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

James Ianni:
** NOTE: The "-SET" at then end of the "Constant File?" filenames!
This is to ensure the species O2 and H2
are *STILL VARIABLES* in the equilibrium run and *NOT* constants!
your wish to see how this perturbation files were calculated for this
Constant Pressure run, see the Excel file:
"HOW_TO_CALCULATE_CONCENTRATION_PROFILE_FOR_A_CONSTAN
_P_Temp.xls" file.

Constant File?
(Filename/#/No)
No
O2_START.txt-SET
No
No
H2_START.txt-SET

Comments

at then end of the "Constant File?" filenames!


species O2 and H2
S* in the equilibrium run and *NOT* constants! If
w this perturbation files were calculated for this
un, see the Excel file:
TE_CONCENTRATION_PROFILE_FOR_A_CONSTANT

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)

6.00E+01 CAL

#
#Temperature (K) or Filename

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

temp_program1.txt
# Simulation Length:
#
DAYS

Yes

No

Hours

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/LITER
External Heat Source/Sink # OR Profile (Filename)

X0
OR Condutance:Extern. Temp OR Conductance:Ext

No

Seconds

PicoSeconds
9.10E+01

Accuracy

0
X0

1.00E-08

X0

X0
0

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

Thermodynamic Description Spreadsheet


INPUT
F18:IG6:F20:F1:F10:F10:F14:NL:F15:F15:F15:F15:F15:NL:F15:F15
F18:IG26:F1:F10:F10:F10:NL:F15:F15:F15:F15:F15:NL:F15:F15:F1
FREE

on Spreadsheet
MAP
SP:CMW:PH:LT:HT:MW:HA1:HA2:HA3:HA4:HA5:HA6:HA7:L
SP:PH:LT:HT:CT:HA1:HA2:HA3:HA4:HA5:HA6:HA7:LA1:LA
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:PHS
U1234:UPPL:CHF:PHS:UPC
NONE

Species
Reservation List

O2-H2 Decomposition Over 1500 K to 6000 K

Concentration (mole fraction)

6.00E-01
H2O
O2
OH
O
H2

5.00E-01
4.00E-01
3.00E-01
2.00E-01
1.00E-01
-8.33E-17

1.50E+03

2.50E+03

3.50E+03

-1.00E-01
Temperature(K)

4.50E+03

5.50E+03

TemperaturH2O
1.50E+03 5.00E-01
1.55E+03 5.00E-01
1.60E+03 5.00E-01
1.65E+03 5.00E-01
1.70E+03 5.00E-01
1.75E+03 5.00E-01
1.80E+03 5.00E-01
1.85E+03 4.99E-01
1.90E+03 4.99E-01
1.95E+03 4.99E-01
2.00E+03 4.99E-01
2.05E+03 4.98E-01
2.10E+03 4.98E-01
2.15E+03 4.97E-01
2.20E+03 4.97E-01
2.25E+03 4.96E-01
2.30E+03 4.95E-01
2.35E+03 4.94E-01
2.40E+03 4.93E-01
2.45E+03 4.92E-01
2.50E+03 4.90E-01
2.55E+03 4.88E-01
2.60E+03 4.87E-01
2.65E+03 4.84E-01
2.70E+03 4.82E-01
2.75E+03 4.79E-01
2.80E+03 4.76E-01
2.85E+03 4.73E-01
2.90E+03 4.70E-01
2.95E+03 4.66E-01
3.00E+03 4.62E-01
3.05E+03 4.57E-01
3.10E+03 4.52E-01
3.15E+03 4.47E-01
3.20E+03 4.41E-01
3.25E+03 4.35E-01
3.30E+03 4.29E-01
3.35E+03 4.22E-01
3.40E+03 4.15E-01
3.45E+03 4.08E-01
3.50E+03 4.00E-01
3.55E+03 3.92E-01
3.60E+03 3.83E-01
3.65E+03 3.75E-01
3.70E+03 3.66E-01
3.75E+03 3.56E-01
3.80E+03 3.47E-01
3.85E+03 3.37E-01
3.90E+03 3.27E-01
3.95E+03 3.17E-01

O2
5.00E-01
5.00E-01
5.00E-01
5.00E-01
5.00E-01
5.00E-01
5.00E-01
5.00E-01
5.00E-01
4.99E-01
4.99E-01
4.99E-01
4.99E-01
4.98E-01
4.98E-01
4.98E-01
4.97E-01
4.96E-01
4.96E-01
4.95E-01
4.94E-01
4.93E-01
4.92E-01
4.90E-01
4.89E-01
4.87E-01
4.85E-01
4.83E-01
4.80E-01
4.78E-01
4.75E-01
4.72E-01
4.68E-01
4.65E-01
4.61E-01
4.56E-01
4.52E-01
4.47E-01
4.41E-01
4.36E-01
4.30E-01
4.24E-01
4.17E-01
4.10E-01
4.03E-01
3.95E-01
3.88E-01
3.80E-01
3.71E-01
3.62E-01

OH
7.76E-05
1.18E-04
1.75E-04
2.54E-04
3.60E-04
5.01E-04
6.84E-04
9.17E-04
1.21E-03
1.58E-03
2.03E-03
2.57E-03
3.23E-03
4.00E-03
4.92E-03
5.99E-03
7.22E-03
8.64E-03
1.03E-02
1.21E-02
1.42E-02
1.65E-02
1.90E-02
2.19E-02
2.50E-02
2.84E-02
3.20E-02
3.60E-02
4.03E-02
4.50E-02
4.99E-02
5.51E-02
6.06E-02
6.65E-02
7.26E-02
7.89E-02
8.55E-02
9.24E-02
9.95E-02
1.07E-01
1.14E-01
1.22E-01
1.29E-01
1.37E-01
1.45E-01
1.52E-01
1.60E-01
1.68E-01
1.75E-01
1.83E-01

O
3.65E-07
7.05E-07
1.31E-06
2.33E-06
4.03E-06
6.74E-06
1.10E-05
1.74E-05
2.69E-05
4.07E-05
6.03E-05
8.76E-05
1.25E-04
1.76E-04
2.43E-04
3.32E-04
4.46E-04
5.93E-04
7.78E-04
1.01E-03
1.30E-03
1.65E-03
2.08E-03
2.60E-03
3.22E-03
3.95E-03
4.82E-03
5.83E-03
7.01E-03
8.38E-03
9.94E-03
1.17E-02
1.38E-02
1.61E-02
1.86E-02
2.15E-02
2.47E-02
2.83E-02
3.22E-02
3.65E-02
4.12E-02
4.63E-02
5.19E-02
5.79E-02
6.43E-02
7.12E-02
7.86E-02
8.65E-02
9.48E-02
1.04E-01

H2
1.70E-07
3.26E-07
5.98E-07
1.06E-06
1.81E-06
3.01E-06
4.85E-06
7.63E-06
1.17E-05
1.76E-05
2.60E-05
3.75E-05
5.33E-05
7.44E-05
1.02E-04
1.39E-04
1.86E-04
2.45E-04
3.20E-04
4.14E-04
5.29E-04
6.69E-04
8.38E-04
1.04E-03
1.28E-03
1.57E-03
1.90E-03
2.29E-03
2.73E-03
3.24E-03
3.83E-03
4.49E-03
5.23E-03
6.06E-03
6.98E-03
8.01E-03
9.13E-03
1.04E-02
1.17E-02
1.32E-02
1.48E-02
1.64E-02
1.83E-02
2.02E-02
2.23E-02
2.44E-02
2.67E-02
2.91E-02
3.16E-02
3.42E-02

Temperature(K)
1.50E+03
1.55E+03
1.60E+03
1.65E+03
1.70E+03
1.75E+03
1.80E+03
1.85E+03
1.90E+03
1.95E+03
2.00E+03
2.05E+03
2.10E+03
2.15E+03
2.20E+03
2.25E+03
2.30E+03
2.35E+03
2.40E+03
2.45E+03
2.50E+03
2.55E+03
2.60E+03
2.65E+03
2.70E+03
2.75E+03
2.80E+03
2.85E+03
2.90E+03
2.95E+03
3.00E+03
3.05E+03
3.10E+03
3.15E+03
3.20E+03
3.25E+03
3.30E+03
3.35E+03
3.40E+03
3.45E+03
3.50E+03
3.55E+03
3.60E+03
3.65E+03
3.70E+03
3.75E+03
3.80E+03
3.85E+03
3.90E+03
3.95E+03

4.00E+03
4.05E+03
4.10E+03
4.15E+03
4.20E+03
4.25E+03
4.30E+03
4.35E+03
4.40E+03
4.45E+03
4.50E+03
4.55E+03
4.60E+03
4.65E+03
4.70E+03
4.75E+03
4.80E+03
4.85E+03
4.90E+03
4.95E+03
5.00E+03
5.05E+03
5.10E+03
5.15E+03
5.20E+03
5.25E+03
5.30E+03
5.35E+03
5.40E+03
5.45E+03
5.50E+03
5.55E+03
5.60E+03
5.65E+03
5.70E+03
5.75E+03
5.80E+03
5.85E+03
5.90E+03
5.95E+03
6.00E+03

3.07E-01
2.97E-01
2.87E-01
2.76E-01
2.66E-01
2.56E-01
2.45E-01
2.35E-01
2.25E-01
2.16E-01
2.06E-01
1.97E-01
1.87E-01
1.78E-01
1.70E-01
1.61E-01
1.53E-01
1.45E-01
1.38E-01
1.31E-01
1.24E-01
1.17E-01
1.11E-01
1.04E-01
9.87E-02
9.32E-02
8.79E-02
8.30E-02
7.82E-02
7.38E-02
6.96E-02
6.56E-02
6.18E-02
5.83E-02
5.49E-02
5.18E-02
4.88E-02
4.60E-02
4.33E-02
4.09E-02
3.85E-02

3.53E-01
3.44E-01
3.35E-01
3.25E-01
3.16E-01
3.06E-01
2.96E-01
2.86E-01
2.76E-01
2.65E-01
2.55E-01
2.45E-01
2.35E-01
2.25E-01
2.15E-01
2.06E-01
1.96E-01
1.87E-01
1.78E-01
1.69E-01
1.60E-01
1.52E-01
1.44E-01
1.36E-01
1.29E-01
1.22E-01
1.15E-01
1.08E-01
1.02E-01
9.60E-02
9.04E-02
8.50E-02
8.00E-02
7.52E-02
7.07E-02
6.64E-02
6.24E-02
5.87E-02
5.51E-02
5.18E-02
4.87E-02

1.90E-01
1.97E-01
2.03E-01
2.10E-01
2.16E-01
2.22E-01
2.27E-01
2.32E-01
2.37E-01
2.41E-01
2.44E-01
2.48E-01
2.51E-01
2.53E-01
2.55E-01
2.56E-01
2.58E-01
2.58E-01
2.58E-01
2.58E-01
2.58E-01
2.57E-01
2.56E-01
2.54E-01
2.53E-01
2.50E-01
2.48E-01
2.46E-01
2.43E-01
2.40E-01
2.37E-01
2.34E-01
2.30E-01
2.27E-01
2.23E-01
2.20E-01
2.16E-01
2.12E-01
2.09E-01
2.05E-01
2.01E-01

1.13E-01
1.22E-01
1.33E-01
1.43E-01
1.54E-01
1.65E-01
1.77E-01
1.89E-01
2.01E-01
2.14E-01
2.27E-01
2.39E-01
2.53E-01
2.66E-01
2.79E-01
2.92E-01
3.05E-01
3.19E-01
3.32E-01
3.45E-01
3.57E-01
3.70E-01
3.83E-01
3.95E-01
4.07E-01
4.18E-01
4.29E-01
4.40E-01
4.51E-01
4.62E-01
4.72E-01
4.81E-01
4.91E-01
5.00E-01
5.08E-01
5.17E-01
5.25E-01
5.32E-01
5.40E-01
5.47E-01
5.54E-01

3.69E-02
3.97E-02
4.26E-02
4.55E-02
4.85E-02
5.16E-02
5.47E-02
5.79E-02
6.12E-02
6.44E-02
6.77E-02
7.10E-02
7.43E-02
7.76E-02
8.10E-02
8.43E-02
8.76E-02
9.09E-02
9.42E-02
9.75E-02
1.01E-01
1.04E-01
1.07E-01
1.10E-01
1.13E-01
1.17E-01
1.20E-01
1.23E-01
1.26E-01
1.29E-01
1.32E-01
1.34E-01
1.37E-01
1.40E-01
1.43E-01
1.45E-01
1.48E-01
1.51E-01
1.53E-01
1.55E-01
1.58E-01

4.00E+03
4.05E+03
4.10E+03
4.15E+03
4.20E+03
4.25E+03
4.30E+03
4.35E+03
4.40E+03
4.45E+03
4.50E+03
4.55E+03
4.60E+03
4.65E+03
4.70E+03
4.75E+03
4.80E+03
4.85E+03
4.90E+03
4.95E+03
5.00E+03
5.05E+03
5.10E+03
5.15E+03
5.20E+03
5.25E+03
5.30E+03
5.35E+03
5.40E+03
5.45E+03
5.50E+03
5.55E+03
5.60E+03
5.65E+03
5.70E+03
5.75E+03
5.80E+03
5.85E+03
5.90E+03
5.95E+03
6.00E+03