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H2O

8.78E-11
9.33E-10
1.01E-08
1.10E-07
9.55E-07
2.76E-06
2.30E-06
1.94E-06
1.63E-06
1.36E-06
1.13E-06
9.32E-07
7.67E-07
10
6.28E-07
5.13E-07
4.19E-07
3.41E-07
2.77E-07
2.25E-07
1.83E-07
1.49E-07
1.21E-07
9.83E-08
8.00E-08
6.51E-08
5.30E-08
4.32E-08
3.52E-08
2.87E-08
2.34E-08
1.91E-08
1.96E-07
1.68E-06
5.44E-06
4.77E-06
4.20E-06
3.68E-06
3.19E-06
2.75E-06
2.35E-06
1.99E-06
1.68E-06
1.41E-06
1.18E-06
9.85E-07
8.19E-07
6.79E-07
4.52E-06
8.94E-06
8.34E-06

H
O
HO2
H2O2
6.65E-11 1.63E-22 2.16E-22 1.20E-23
7.06E-10 5.63E-20 3.43E-21 1.53E-22
7.63E-09 4.69E-17 5.37E-20 5.44E-21
8.07E-08 4.92E-14 6.82E-19 3.34E-17
5.42E-07 4.23E-11 1.80E-15 1.47E-13
7.83E-07 8.71E-09 2.65E-12 1.62E-11
5.31E-07 3.07E-09 5.86E-13 3.52E-12
3.98E-07 1.19E-09 1.56E-13 1.10E-12
3.09E-07 4.84E-10 4.54E-14 4.00E-13
2.44E-07 2.05E-10 1.41E-14 1.56E-13
1.95E-07 8.86E-11 4.66E-15 6.39E-14
1.56E-07 3.91E-11 1.63E-15 2.69E-14
1.25E-0720 1.74E-11 30
6.05E-16 1.15E-14
40
50
1.01E-07 7.86E-12 2.41E-16 5.03E-15
STEP
Number 2.22E-15
8.12E-08 3.57E-12
1.03E-16
2.50E+03
6.54E-08 1.63E-12 4.82E-17 9.86E-16
2.00E+03
5.28E-08 7.50E-13 2.47E-17 4.43E-16
4.26E-08 3.46E-13 1.39E-17 2.00E-16
1.50E+03
3.44E-08 1.60E-13 8.53E-18 9.14E-17
2.78E-08 7.43E-14 5.71E-18 4.20E-17
1.00E+03
2.25E-08 3.46E-14 4.09E-18 1.95E-17
5.00E+02
1.82E-08 1.61E-14 3.10E-18 9.18E-18
1.48E-08 7.54E-15 2.46E-18 4.41E-18
0.00E+00
1.20E-08 3.53E-15 2.01E-18 2.18E-18
0
9.73E-09 1.65E-15 1.68E-18 1.12E-18
7.91E-09 7.77E-16 1.44E-18 6.07E-19
6.43E-09 3.65E-16 1.24E-18 3.50E-19
5.24E-09 1.72E-16 1.09E-18 2.17E-19
4.27E-09 8.10E-17 9.57E-19 1.45E-19
3.48E-09 3.82E-17 8.48E-19 1.05E-19
2.84E-09 1.81E-17 7.54E-19 8.15E-20
2.88E-08 1.69E-14 8.68E-18 2.71E-17
2.20E-07 1.15E-11 9.78E-16 1.15E-13
3.88E-07 1.34E-09 1.69E-12 3.18E-11
2.64E-07 4.21E-10 5.45E-13 1.22E-11
1.99E-07 1.52E-10 1.91E-13 4.75E-12
1.56E-07 5.95E-11 7.71E-14 2.04E-12
1.25E-07 2.47E-11 3.53E-14 9.54E-13
1.02E-07 1.06E-11 1.82E-14 4.77E-13
8.34E-08 4.68E-12 1.04E-14 2.54E-13
6.85E-08 2.10E-12 6.47E-15 1.43E-13
5.63E-08 9.57E-13 4.34E-15 8.55E-14
4.63E-08 4.40E-13 3.08E-15 5.38E-14
3.81E-08 2.04E-13 2.30E-15 3.56E-14
3.14E-08 9.52E-14 1.78E-15 2.46E-14
2.58E-08 4.46E-14 1.43E-15 1.77E-14
2.12E-08 2.10E-14 1.17E-15 1.31E-14
1.23E-07 1.06E-11 1.48E-14 3.17E-13
1.61E-07 4.12E-10 8.76E-13 1.99E-11
1.20E-07 1.15E-10 5.90E-13 1.59E-11

60

Temperature(K)

O2
OH
6.46E-19 6.40E-18
7.25E-18 6.26E-16
1.20E-05
8.16E-17 6.33E-14
8.04E-16
6.42E-12
1.00E-05
1.48E-12 7.09E-10
8.00E-06
3.02E-09
5.01E-08
7.87E-10 3.00E-08
6.00E-06
2.29E-10 1.74E-08
7.15E-11
1.01E-08
4.00E-06
2.35E-11 5.83E-09
2.00E-06
8.12E-12
3.38E-09
2.96E-12
1.96E-09
0.00E+00
1.14E-12 1.14E-09
0
4.73E-13 6.63E-10
2.11E-13 3.86E-10
1.02E-13 2.24E-10
5.41E-14 1.31E-10
3.12E-14 7.61E-11
1.96E-14 4.43E-11
1.32E-14 2.58E-11
9.44E-15 1.50E-11
7.06E-15 8.76E-12
5.48E-15 5.10E-12
4.37E-15 2.97E-12
3.56E-15 1.73E-12
2.94E-15 1.01E-12
2.46E-15 5.85E-13
2.08E-15 3.40E-13
1.77E-15 1.98E-13
1.51E-15 1.15E-13
1.29E-15 6.65E-14
1.28E-14 6.12E-12
5.06E-13 4.58E-10
7.61E-10 1.31E-08
2.71E-10 7.24E-09
1.03E-10 4.03E-09
4.49E-11 2.28E-09
2.22E-11 1.31E-09
1.24E-11 7.55E-10
7.65E-12 4.38E-10
5.13E-12 2.54E-10
3.68E-12 1.48E-10
2.77E-12 8.58E-11
2.17E-12 4.99E-11
1.75E-12 2.89E-11
1.44E-12 1.68E-11
1.20E-12 9.69E-12
5.95E-12 5.45E-10
2.09E-10 4.97E-09
1.45E-10 2.47E-09

Concentration

STEP No. H2
1 1.04E-05
2 1.06E-05
3 1.08E-05
4 1.09E-05
5 8.80E-06
6 3.40E-06
7 3.83E-06
8 4.29E-06
9 4.74E-06
10 5.16E-06
11 5.55E-06
12 5.91E-06
13 6.24E-06
14 6.55E-06
15 6.83E-06
16 7.09E-06
17 7.33E-06
18 7.56E-06
19 7.78E-06
20 8.00E-06
21 8.20E-06
22 8.41E-06
23 8.61E-06
24 8.81E-06
25 9.01E-06
26 9.20E-06
27 9.40E-06
28 9.61E-06
29 9.81E-06
30 1.00E-05
31 1.02E-05
32 1.02E-05
33 8.60E-06
34 3.42E-06
35 4.06E-06
36 4.75E-06
37 5.43E-06
38 6.09E-06
39 6.72E-06
40 7.33E-06
41 7.89E-06
42 8.41E-06
43 8.89E-06
44 9.34E-06
45 9.76E-06
46 1.02E-05
47 1.05E-05
48 6.67E-06
49 2.02E-06
50 2.74E-06

10

51
52
53
54
55
56
57
58
59
60

3.52E-06 9.68E-11
4.35E-06 6.84E-11
5.21E-06 5.12E-11
6.09E-06 4.02E-11
6.96E-06 3.26E-11
7.82E-06 2.72E-11
8.66E-06 2.30E-11
9.45E-06 1.97E-11
1.02E-05 1.71E-11
1.02E-05 7.46E-19

1.30E-09
7.15E-10
4.02E-10
2.29E-10
1.32E-10
7.62E-11
4.41E-11
2.55E-11
1.47E-11
1.10E-17

7.73E-06
7.11E-06
6.47E-06
5.83E-06
5.20E-06
4.60E-06
4.02E-06
3.49E-06
3.01E-06
1.07E-10

9.53E-08
7.78E-08
6.46E-08
5.42E-08
4.57E-08
3.86E-08
3.26E-08
2.75E-08
2.32E-08
8.14E-11

3.81E-11
1.41E-11
5.61E-12
2.35E-12
1.03E-12
4.64E-13
2.15E-13
1.02E-13
4.95E-14
2.54E-22

3.78E-13
2.55E-13
1.82E-13
1.35E-13
1.04E-13
8.12E-14
6.48E-14
5.24E-14
4.28E-14
2.54E-22

1.14E-11
8.27E-12
6.14E-12
4.68E-12
3.64E-12
2.88E-12
2.31E-12
1.87E-12
1.52E-12
1.29E-23

40

Temperature(K)

er

N2
1.03E-12
1.09E-11
1.18E-10
1.28E-09
1.12E-08
3.31E-08
2.73E-08
2.29E-08
1.92E-08
1.60E-08
1.33E-08
1.09E-08
8.99E-09
50
7.36E-09
6.01E-09
2.50E+03
4.90E-09
2.00E+03
3.99E-09
3.25E-09
1.50E+03
2.64E-09
2.14E-09
1.00E+03
1.74E-09
5.00E+02
1.42E-09
1.15E-09
0.00E+00
9.36E-10
0
7.62E-10
6.20E-10
5.05E-10
4.12E-10
3.36E-10
2.74E-10
2.24E-10
2.29E-09
1.97E-08
6.39E-08
5.60E-08
4.92E-08
4.31E-08
3.74E-08
3.22E-08
2.75E-08
2.33E-08
1.97E-08
1.65E-08
1.38E-08
1.15E-08
9.58E-09
7.95E-09
5.29E-08
1.05E-07
9.76E-08

NO
N
Temperature(K)
3.53E-14 1.07E-15
1.27E+03
3.75E-13 1.13E-14
1.25E+03
4.06E-12 1.23E-13
1.22E+03
H2
4.41E-11 1.31E-12
1.20E+03
O2
3.86E-10 7.91E-12
1.28E+03
OH
1.16E-09 1.32E-13
1.88E+03
H2O
9.58E-10 2.21E-13
1.97E+03
H
8.04E-10 2.61E-13
1.98E+03
6.73E-10 2.70E-13
1.97E+03
O
5.61E-10 2.59E-13
1.95E+03
HO2
4.65E-10 2.35E-13
1.92E+03
H2O2
3.84E-10 2.05E-13
1.89E+03
N2
3.15E-10
60 1.75E-13 70 1.85E+03
NO
2.58E-10 1.45E-13
1.82E+03
Temperature(K)
N
2.11E-10 1.19E-13
1.78E+03
1.72E-10 9.69E-14
1.75E+03
1.40E-10 7.82E-14
1.71E+03
1.14E-10 6.29E-14
1.68E+03
9.25E-11 5.05E-14
1.64E+03
7.52E-11 4.05E-14
1.61E+03
6.11E-11 3.25E-14
1.58E+03
4.96E-11 2.62E-14
1.55E+03
4.04E-11 2.11E-14
1.52E+03
3.28E-11
1.70E-14
10
20
30 1.49E+03
40
2.67E-11 1.37E-14
1.46E+03
Step Number
2.17E-11 1.11E-14
1.43E+03
1.77E-11 9.02E-15
1.40E+03
1.44E-11 7.33E-15
1.37E+03
1.18E-11 5.96E-15
1.34E+03
9.61E-12 4.85E-15
1.32E+03
7.85E-12 3.95E-15
1.29E+03
8.03E-11 3.95E-14
1.26E+03
6.90E-10 2.34E-13
1.26E+03
2.24E-09 8.33E-15
1.42E+03
1.96E-09 8.95E-15
1.44E+03
1.73E-09 9.33E-15
1.44E+03
1.51E-09 8.55E-15
1.42E+03
1.31E-09 7.25E-15
1.40E+03
1.13E-09 5.86E-15
1.38E+03
9.64E-10 4.59E-15
1.35E+03
8.18E-10 3.53E-15
1.33E+03
6.90E-10 2.69E-15
1.30E+03
5.80E-10 2.04E-15
1.28E+03
4.85E-10 1.55E-15
1.25E+03
4.04E-10 1.19E-15
1.23E+03
3.36E-10 9.13E-16
1.20E+03
2.79E-10 7.08E-16
1.18E+03
1.86E-09 2.47E-15
1.16E+03
3.67E-09 4.72E-16
1.18E+03
3.42E-09 2.97E-16
1.17E+03

50

60

70

9.05E-08
8.32E-08
7.58E-08
6.83E-08
6.09E-08
5.38E-08
4.71E-08
4.09E-08
3.52E-08
1.26E-12

3.17E-09
2.92E-09
2.66E-09
2.39E-09
2.14E-09
1.89E-09
1.65E-09
1.43E-09
1.24E-09
4.32E-14

2.35E-16
1.77E-16
1.26E-16
8.67E-17
5.82E-17
3.87E-17
2.56E-17
1.71E-17
1.15E-17
1.31E-15

1.16E+03
1.14E+03
1.12E+03
1.10E+03
1.08E+03
1.06E+03
1.04E+03
1.02E+03
9.96E+02
1.30E+03

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) 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

Once you click the


will Run. To stop Ki
(hold Ctrl key, pres
Window to halt Kin
** You might also n
CTRL+BREAK to st
in this dynamic wo

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

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
-INT:1 -show -THERM -dynamic
Dynamic Run Control Box

Dynamic Plot Settings (dyn_plot Worksheet)

Number of History Steps:

I am using the German/Russian version of Excel =

60

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.
** You might also need to press
CTRL+BREAK to stop the macro from running
in this dynamic worksheet run.

60

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

Only insert FINALIZED, COMPLETED


MODEL mechanisms in this Dynamic
Kintecus Worksheet!!!

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

MPLETED
Dynamic
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
Initial
Time in CSTR(s) Conc.
0.00E+00
2.93E-06
0.00E+00
8.80E-06
0
0
0
0
0
0
0
0
0
0
0
0
0
2.93E-07
0
0
0
0
0
1.00E-05

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

External
Conc.
0.00E+00
0.00E+00
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
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)

1100 Yes
# Simulation Length:
#
DAYS

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
# X0

X0
0

#
END

X0
0

SpreadSheet
X0

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

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

0
X0

OR Condutance:Extern. Temp OR Conductance:Ext.Temp. Profile (Filename)

No

Seconds

PicoSeconds
3.00E-04

Accuracy

0
X0

1.00E-10
X0

0
X0

#
# Change type
# (set/delta/factor)
delta
factor
factor
factor
delta

DYNAMIC Command Description Spreadsheet


Property to Change
Species Name or
(conc/res/extern/exttemp/TIME)
exttemp
Time
like whatever
conc
H2
conc
Temperature(K)
conc
O2
conc
H2

# do not remove this END (you can move it down)


END

Value
1.00E-05
1.2
0.98
1.06
5.00E-07

Optional
Comments

#
# 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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