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

To co
highe
step
200 t
para
all st
furth
conv
ignor
Kinte
evalu

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.

To converge this system at some of the

higher temperatures, the maximum search
step size was changed from the default of
200 to 50. The rest of the numeric
parameters shown (1e-9, 1e-9 and 1e-12) are
all standard default settings. See manual for
further details. Also, Kintecus reports some
converge warning problems, but you can
ignore those here as the solution is correct.
Kintecus V3.1 is much more conservative in
evaluating final equilibrium solutions.

#
# Species
#
H2SO4{L}
#
SO2
SO3
O2
H2O
H2SO4
END

Species Description Spreadsheet

Residence
Time in CSTR(s)

Initial
Display Output
Conc.
(Y/N) ?
0
1.00E+00 YES
0
0
0
0
0

0.00E+00
0.00E+00
0.00E+00
0.00E+00
0.00E+00

YES
YES
YES
YES
YES

External
Conc.

SSA ?
(Y/N)
0 No
0
0
0
0
0

No
No
No
No
No

Constant File?
(Filename/#/No) Comments
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)

6.00E+01 CAL

#
#Temperature (K) or Filename

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

T_program_for_sulfuric.txt
# Simulation Length:
#
DAYS

NO

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/cc, molecules/cc)

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

X0
OR Condutance:Extern. Temp OR Conductance:Ext

No

Seconds

PicoSeconds
7.10E+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

Liquid H2SO4 Decomposition over 300 K - 1000 K

1.00E+00

Concentration (moles/liter)

9.00E-01
8.00E-01
7.00E-01
6.00E-01
5.00E-01

H2SO4{L}
SO2
SO3
O2
H2O
H2SO4

4.00E-01
3.00E-01
2.00E-01
1.00E-01
0.00E+00
3.00E+024.00E+025.00E+026.00E+027.00E+028.00E+029.00E+021.00E+03

Temperature(K)

TemperaturH2SO4{L}
3.00E+02 1.00E+00
3.10E+02 1.00E+00
3.20E+02 1.00E+00
3.30E+02 1.00E+00
3.40E+02 1.00E+00
3.50E+02 1.00E+00
3.60E+02 1.00E+00
3.70E+02 1.00E+00
3.80E+02 1.00E+00
3.90E+02 1.00E+00
4.00E+02 1.00E+00
4.10E+02 1.00E+00
4.20E+02 1.00E+00
4.30E+02 1.00E+00
4.40E+02 1.00E+00
4.50E+02 1.00E+00
4.60E+02 1.00E+00
4.70E+02 9.99E-01
4.80E+02 9.99E-01
4.90E+02 9.99E-01
5.00E+02 9.98E-01
5.10E+02 9.97E-01
5.20E+02 9.96E-01
5.30E+02 9.95E-01
5.40E+02 9.94E-01
5.50E+02 9.92E-01
5.60E+02 9.90E-01
5.70E+02 9.87E-01
5.80E+02 9.84E-01
5.90E+02 9.80E-01
6.00E+02 9.76E-01
6.10E+02 9.71E-01
6.20E+02 9.65E-01
6.30E+02 9.58E-01
6.40E+02 9.50E-01
6.50E+02 9.41E-01
6.60E+02 9.31E-01
6.70E+02 9.20E-01
6.80E+02 9.07E-01
6.90E+02 8.94E-01
7.00E+02 8.78E-01
7.10E+02 8.61E-01
7.20E+02 8.43E-01
7.30E+02 8.23E-01
7.40E+02 8.02E-01
7.50E+02 7.78E-01
7.60E+02 7.53E-01
7.70E+02 7.26E-01
7.80E+02 6.98E-01
7.90E+02 6.68E-01

SO2
2.14E-16
5.82E-16
2.68E-15
1.69E-15
5.00E-15
3.25E-14
1.82E-13
6.24E-13
2.85E-12
1.88E-11
5.67E-11
1.72E-10
5.70E-10
1.84E-09
8.67E-09
1.45E-08
3.79E-08
7.28E-08
1.36E-07
2.47E-07
4.38E-07
7.57E-07
1.28E-06
2.12E-06
3.43E-06
5.45E-06
8.52E-06
1.31E-05
1.98E-05
2.94E-05
4.31E-05
6.23E-05
8.89E-05
1.25E-04
1.74E-04
2.40E-04
3.26E-04
4.40E-04
5.86E-04
7.74E-04
1.01E-03
1.31E-03
1.69E-03
2.16E-03
2.73E-03
3.44E-03
4.29E-03
5.31E-03
6.54E-03
8.00E-03

SO3
8.22E-08
7.60E-08
9.24E-08
4.19E-08
4.81E-08
1.08E-07
2.19E-07
3.91E-07
7.69E-07
1.47E-06
2.65E-06
4.81E-06
8.15E-06
1.33E-05
2.55E-05
3.72E-05
6.57E-05
1.02E-04
1.55E-04
2.31E-04
3.38E-04
4.86E-04
6.88E-04
9.59E-04
1.32E-03
1.79E-03
2.39E-03
3.16E-03
4.12E-03
5.33E-03
6.81E-03
8.63E-03
1.08E-02
1.34E-02
1.66E-02
2.03E-02
2.46E-02
2.96E-02
3.54E-02
4.20E-02
4.95E-02
5.80E-02
6.76E-02
7.83E-02
9.01E-02
1.03E-01
1.18E-01
1.34E-01
1.51E-01
1.69E-01

O2
3.94E-08
3.36E-08
3.93E-08
2.26E-08
1.56E-08
2.39E-08
2.86E-08
1.79E-08
1.50E-08
3.50E-08
2.79E-08
2.18E-08
2.61E-08
2.80E-08
5.37E-09
2.28E-08
1.89E-08
3.64E-08
6.80E-08
1.24E-07
2.19E-07
3.78E-07
6.39E-07
1.06E-06
1.71E-06
2.73E-06
4.26E-06
6.54E-06
9.88E-06
1.47E-05
2.15E-05
3.12E-05
4.44E-05
6.26E-05
8.72E-05
1.20E-04
1.63E-04
2.20E-04
2.93E-04
3.87E-04
5.07E-04
6.57E-04
8.46E-04
1.08E-03
1.37E-03
1.72E-03
2.14E-03
2.66E-03
3.27E-03
4.00E-03

H2O
1.50E-11
1.12E-10
7.35E-10
5.90E-09
2.67E-08
6.97E-08
1.68E-07
3.70E-07
7.53E-07
1.39E-06
2.59E-06
4.78E-06
8.11E-06
1.33E-05
2.55E-05
3.72E-05
6.57E-05
1.02E-04
1.55E-04
2.31E-04
3.38E-04
4.87E-04
6.89E-04
9.61E-04
1.32E-03
1.79E-03
2.40E-03
3.17E-03
4.14E-03
5.36E-03
6.86E-03
8.69E-03
1.09E-02
1.36E-02
1.67E-02
2.05E-02
2.49E-02
3.00E-02
3.59E-02
4.27E-02
5.05E-02
5.93E-02
6.93E-02
8.04E-02
9.29E-02
1.07E-01
1.22E-01
1.39E-01
1.57E-01
1.77E-01

H2SO4
2.69E-08
6.47E-08
1.56E-07
3.17E-07
6.76E-07
1.39E-06
2.67E-06
5.22E-06
9.60E-06
1.39E-05
2.48E-05
4.40E-05
6.72E-05
9.97E-05
1.97E-04
2.49E-04
4.32E-04
6.20E-04
8.73E-04
1.21E-03
1.64E-03
2.20E-03
2.91E-03
3.79E-03
4.86E-03
6.17E-03
7.74E-03
9.60E-03
1.18E-02
1.43E-02
1.72E-02
2.05E-02
2.43E-02
2.85E-02
3.31E-02
3.83E-02
4.39E-02
5.00E-02
5.66E-02
6.37E-02
7.12E-02
7.92E-02
8.76E-02
9.64E-02
1.06E-01
1.15E-01
1.25E-01
1.35E-01
1.45E-01
1.55E-01

Temperature(K)
3.00E+02
3.10E+02
3.20E+02
3.30E+02
3.40E+02
3.50E+02
3.60E+02
3.70E+02
3.80E+02
3.90E+02
4.00E+02
4.10E+02
4.20E+02
4.30E+02
4.40E+02
4.50E+02
4.60E+02
4.70E+02
4.80E+02
4.90E+02
5.00E+02
5.10E+02
5.20E+02
5.30E+02
5.40E+02
5.50E+02
5.60E+02
5.70E+02
5.80E+02
5.90E+02
6.00E+02
6.10E+02
6.20E+02
6.30E+02
6.40E+02
6.50E+02
6.60E+02
6.70E+02
6.80E+02
6.90E+02
7.00E+02
7.10E+02
7.20E+02
7.30E+02
7.40E+02
7.50E+02
7.60E+02
7.70E+02
7.80E+02
7.90E+02

8.00E+02
8.10E+02
8.20E+02
8.30E+02
8.40E+02
8.50E+02
8.60E+02
8.70E+02
8.80E+02
8.90E+02
9.00E+02
9.10E+02
9.20E+02
9.30E+02
9.40E+02
9.50E+02
9.60E+02
9.70E+02
9.80E+02
9.90E+02
1.00E+03

6.35E-01
6.01E-01
5.65E-01
5.28E-01
4.88E-01
4.47E-01
4.04E-01
3.60E-01
3.13E-01
2.65E-01
2.16E-01
1.65E-01
1.12E-01
5.79E-02
2.52E-03
1.06E-11
1.21E-08
9.99E-09
8.79E-09
6.60E-09
8.12E-09

9.73E-03
1.18E-02
1.41E-02
1.69E-02
2.01E-02
2.38E-02
2.80E-02
3.28E-02
3.82E-02
4.44E-02
5.13E-02
5.91E-02
6.77E-02
7.73E-02
8.80E-02
9.54E-02
1.03E-01
1.11E-01
1.19E-01
1.27E-01
1.35E-01

1.90E-01
2.11E-01
2.34E-01
2.59E-01
2.85E-01
3.13E-01
3.42E-01
3.72E-01
4.04E-01
4.37E-01
4.72E-01
5.07E-01
5.44E-01
5.81E-01
6.20E-01
6.24E-01
6.26E-01
6.27E-01
6.28E-01
6.28E-01
6.28E-01

4.87E-03
5.88E-03
7.07E-03
8.45E-03
1.00E-02
1.19E-02
1.40E-02
1.64E-02
1.91E-02
2.22E-02
2.57E-02
2.95E-02
3.39E-02
3.87E-02
4.40E-02
4.77E-02
5.14E-02
5.53E-02
5.93E-02
6.34E-02
6.76E-02

1.99E-01
2.23E-01
2.48E-01
2.76E-01
3.05E-01
3.36E-01
3.70E-01
4.05E-01
4.42E-01
4.82E-01
5.23E-01
5.66E-01
6.12E-01
6.59E-01
7.08E-01
7.19E-01
7.28E-01
7.37E-01
7.46E-01
7.55E-01
7.63E-01

1.65E-01
1.76E-01
1.86E-01
1.96E-01
2.06E-01
2.16E-01
2.26E-01
2.35E-01
2.44E-01
2.53E-01
2.61E-01
2.69E-01
2.77E-01
2.83E-01
2.90E-01
2.81E-01
2.72E-01
2.63E-01
2.54E-01
2.45E-01
2.37E-01

8.00E+02
8.10E+02
8.20E+02
8.30E+02
8.40E+02
8.50E+02
8.60E+02
8.70E+02
8.80E+02
8.90E+02
9.00E+02
9.10E+02
9.20E+02
9.30E+02
9.40E+02
9.50E+02
9.60E+02
9.70E+02
9.80E+02
9.90E+02
1.00E+03