NOx Kinetics Calculations - CVODE starts at line 100 on EXCEL Sheet
a1
a2
a3
a4
N2
7.709928
-5.503897
13.12136
-11.67955
O2
7.361141
-5.369589
20.54179
-25.86526
NO
8.462334
-10.40669
27.54876
-30.28119
5.974134
-4.241883
7.931254
-7.94423
4.966526
0.01150479
-0.03333487
0.04616989
Only Change B11!!!
T initial (K)
298.15
0.29815
here we account
T final (K)
2300
2.3
for units in To and Tfinal
cal to kcal
0.001
following Prothero (1969)
hi0 (cal/mol)
si0 (cal/mol-K)
Gi0 (cal/mol)
hi0 (J/mol)
N2
16014.1266373358
61.4299473815
-125274.752340215
67047.9454051976
O2
16883.6477699937
65.4837175637
-133728.902626434
70688.4564834098
NO
38050.39198443
66.4849434232
-114864.977888936
159309.381160411
69589.2082615801
48.7706333788
-42583.2485096785
291356.097149584
122911.094383637
46.7643867315
15353.004901201
514604.169965411
Reaction
ln KR = -vi Gi0/RT
KR
Reaction
NO+N=O+N2
14.9550399033
3125297.08339049
R1
2.70E+13
N+O2=NO+O
8.5495566122
5164.4640590579
R2
9.00E+09
O+O+M=O2+M
10.6261144411
4.1197E+04
R3
1.20E+17
Temperature Out (K)
see (row 11, col 2)
Pressure Out (atm)
Copied
Residence Time (sec)
1.00E-01
Solution from the
Outlet Conditions
CVODE Code
see line 130 below
Initial guess for
mol fractions out
Solution from CVODE
[g-moles/cm ]
1.11268796068E-006
0.000001094
[O2]
4.18582613780E-006 4.16839753251E-006
[N2]
MW_Mixout
28.8343454704
CVODE MW_out
28.8343454704
3.02176762680E-008
[NO]
5.87269440725E-009
[O]
5.90690033012E-014
OUT
OUT
0.21
0.2064779136
0.79
0
[N]
N_out
Weight fraction Out
Molar Flowrate Out
yO2 / wO2
0.2291380419
0.0010940261
0.7867106617
yN2 / wN2
0.7643121455
0.0041683975
0.0057030473
yNO / wNO
0.0059348046
3.021767626802E-005
0.0011083663
yO / wO
0.0006150025
5.872694407249E-006
1.114822046E-008
yN / wN
sum yi or wi
R=
82.05746
5.4154091943E-009 5.906900330118E-011
1
0.0052985141
from CVODE
0.0052985141
Check Atomic B
cm3-atm/gmol-K
M (molar density) =
5.2985140984824E-006
mol/cm
Volume =
100
cm3
g-moles/cm^3-sec
Rate O2
-1.80E-07
O_2
Rate N2
-1.5108867668513E-007
N_2
Rate NO
3.0217676268023E-007
NO
Energy Balance AFTER
Rate O
5.8726944072498E-008
Material Balance is Solved
Rate N
5.9069003017210E-013
Q_Feed (cal/s)
Q_Out (cal/s)
Qadded (cal/s)
MW_O2
31.9988
MW_N2
28.0134
MW_NO
30.0061
MW_O
15.9994
MW_N
14.0067
Inlet Conditions
Set Feed Stream
Air (21% O2; 79%N2)
Tin (K)
298.15
Pin (Atm)
Set mole fraction in
Find mass fraction in
y_O2in
0.21
w_O2in
0.2329175115
y_N2in
0.79
w_N2in
0.7670824885
y_NOin
w_NOin
y_Oin
w_Oin
y_Nin
w_Nin
MW_Mixin
28.850334
Sum
Residence Time Set Above, see (row 30,col 2)
mass flow (g/s)
0.152779186
Here are Checks on the CVODE solution
g/s
Mass Balances
O2
3.361026735E-018
N2
3.393552800E-017
NO
-8.782037597E-018
O
6.071532166E-018
N
-3.977525686E-018
Other Checks
Con_5
Con_8
0
0
Chemkin Solution
Chemkin Solution
Chemkin Solution
Tout = 2300 K
mol fraction
g-mol/cm3
g/s
g/s
Rate*MW*Volume
(P*MW_Mixout*Volume)/(R_gas*T*Res_time)
-0.0005774243
0.0005774243
-0.0004232508
0.0004232508
0.0009067146
-0.0009067146
9.3959586899E-005 -9.39595868993E-005
8.2736180456E-010 -8.27361808539E-010
O_2
O
Con_6
Con_9
Res time = 0.1 s
0.20656
1.09E-06
[O2]
0
0
Vol = 100 cm3
0.7868
4.17E-06
[N2]
5.52E-03
2.92E-08
[NO]
CVODE
NEQ
NOUT
5
15
RTOL
1.00E-06
T0
T1
TMULT
0.0000001
10
initial y components
Y1
Y2
Y3
Y4
Y5
NOx - Kinetics Results
1.00E-07
1.00E-06
/* number of equations */
/* number of output times */
/* scalar relative tolerance
/* initial time
/* first output time
/* output time factor
vector absolute tolerance components
1.112687961E-006
ATOL1
1.00E-18
4.185826138E-006
ATOL2
1.00E-18
0
ATOL3
1.00E-18
0
ATOL4
1.00E-18
0
ATOL5
1.00E-18
*/
*/
*/
*/
y components [g-mol/cm3]
[O2]
[N2]
[NO]
[O]
[N]
[O2]
[N2]
[NO]
[O]
1.11E-06
1.11E-06
4.19E-06
4.19E-06
2.32E-20
2.31E-18
7.9122825942771E-015
7.91222186231346E-014
1.00E-05
1.00E-04
1.00E-03
1.00E-02
1.00E-01
1.00E+00
1.00E+01
1.00E+02
1.00E+03
10000
100000
1000000
10000000
1.11E-06
1.11E-06
1.11E-06
1.11E-06
1.10E-06
1.09E-06
1.09E-06
1.09E-06
1.09E-06
1.09E-06
0.000001094
0.000001094
0.000001094
4.19E-06
4.19E-06
4.19E-06
4.19E-06
4.18E-06
4.17E-06
4.17E-06
4.17E-06
4.17E-06
4.17E-06
4.168397532509E-006
4.168397532509E-006
4.168397532509E-006
2.60E-16
2.64E-14
2.63E-12
2.47E-10
1.27E-08
3.02E-08
3.02E-08
3.02E-08
3.02E-08
3.021767626802E-008
3.021767626802E-008
3.021767626802E-008
3.021767626802E-008
7.91186462783132E-013
7.90827090719953E-012
7.87255409861457E-011
7.51745357638648E-010
4.5826279816047E-009
5.8726963873431E-009
5.87269440347577E-009
5.87269440724943E-009
5.87269440724944E-009
5.87269440724944E-009
5.87269440724944E-009
5.87269440724944E-009
5.87269440724944E-009
a5
a6
Hf0(cal/mol)
a7
Sf0(cal/mol-K)
5.233997
-1.173185
0.103883
45.77
15.94566
-4.85889
0.5861501
49.004
17.18511
-4.95726
0.5755281
21580
50.347
4.403357
-1.271341
0.1491408
59559
38.468
-0.03242073
0.01094605
-0.001373727
112965
36.614
cal to joules
si0 (J/mol-K)
4.1868
Gi0 (J/mol)
257.194903697 -524500.33309801
274.1672286955 -559896.16951635
278.3591611243
-480916.6894254
204.1928878304 -178287.54486032
R = 8.31J/mole-K
195.7931343674 64279.9609203482
R_gas = 82.05746 cm3-atm/gmol-K
cal/gmol
cm3/gmol-s
Here P0 = 1 atm
cm3/gmol-s
Ea
kfor = ATbexp(-Ea/RT)
KC = KR(P0/RT)c+d-a-b
krev = kfor/KC
355
24982257140279.6
3125297.08339049
7.993562E+06
6,500
4992758150746.4
5164.4640590579
9.667524E+08
-1
52173913043478.3
7775149915.3937
6710.3417440455
N_in
Weight fraction
wO2
Weight fraction IN
Molar Flowrate In
0.2329175115
0.0011120713
wN2
0.7670824885
0.0041835064
wNO
wO
wN
Sum
0.0052955777
from CVODE
0.0052955777
Check Atomic Balances
O Constraint
4.06575814682E-019
N Constraint
1.32717095745E-017
h_Feed (Cal/g)
561.405149597
save the h value
cal/g at the T_feed
Tin = 298.15 K
Tout = 2300 K
0
86.7828757369
86.7828757369
h_in (or h_feed) determined by
setting T
Cell B11 = 298.15 K
Find concentrations in
[O2]
8.58353952563E-006
[N2]
3.22904582155E-005
[NO]
[O]
[N]
Con_7
Based on outlet
conditions
ut*Volume)/(R_gas*T*Res_time)*(w_O2in-w_O2)
O_2
N_2
NO
O
N
N_2
N
1.12E-03
1.12E-08
5.93E-09
[O]
5.93E-14
[N]
[N]
6.272690560E-021
3.533454415E-019
NO
4.681574937E-018
4.754536069E-017
4.741200268E-016
4.556825344E-015
3.591133902E-014
5.906900167E-014
5.906900316E-014
5.906900330E-014
5.906900330E-014
5.906900330E-014
5.906900330E-014
5.906900330E-014
5.906900330E-014
Hf0(J/mol)
0
0
90351.144
NO
249361.6212
472961.862
Reaction
R1
R2
R3
answer
5.00E-007
1.03E-009
0.0000001
1.25E-008
0.000000001
1.95E-008
0.068581226
0.015527921
0.231461637
0.000685812
4.2863E-005
0.000728676
Page 13