Introduction

RXNS.XLS

This workbook has three worksheets for examples worked in the textbook.

RXNADIA Solves the energy balance for the adiabatic reaction of ammonia.

DUALRXN Illustration of worksheet using solver for two simultaneous reactions.

GIBBSMIN Illustration of multireaction equilibria using minimization of Gibbs Energy

SMPRXN Two simultaneous reactions with phase equilibria.

These worksheets are protected to prevent accidental modification.

You must unprotect before using solver. (Tools... Protection... Unprotect...)

Copyright 1996-1998, Richard Elliott, Carl Lira

For use with "An Introduction to Applied Thermodynamics" by J.R. Elliott, C.T. Lira
www.egr.msu.edu/~lira/thermtxt.htm

Page 1
 Introduction

he textbook.

eaction of ammonia.

simultaneous reactions.

nimization of Gibbs Energy

Unprotect...)

J.R. Elliott, C.T. Lira

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 432631761.xls

Adiabatic Synthesis of Ammonia Protected without a password

Feed Temperature (K) 298
Outlet Temperature(K) 700.7221 Heat Capacity Constants
P(bar) 100 a b c d
Standard State Heat of Reactio -45940 J/mol H2 ### 9.27E-03 -1.38E-05 7.65E-09
at 298K N2 ### -1.36E-02 2.68E-05 -1.17E-08
Ka (298.15) 742.91 NH3 ### 2.38E-02 1.71E-05 -1.19E-08

Ka at reaction T 0.017653 M 2.293223 x 0.448952

Inlet Outlet
moles H(J/mol) totals moles H(J/mol) totals
H2 1.5 0 0 0.826572 11778.61 9735.873
N2 0.5 0 0 0.275524 11972.07 3298.593
NH3 0 0 0 0.448952 16906.91 7590.39

Total 0 20624.86

Balance( SHinnin-SHoutnout-xDH)= 1.21E-07 J

NOTE: The inlet moles cannot be changed without recalulating a formula for x
Use solver to set value of Balance to zero by adjusting Feed Temperature, Outlet Temperature, or P.

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 DUALRXN

Sample solution of two simultaneous reactions:

CH3OH = CO+2H2
2CH3OH = CH3OCH3+H2O
(Details of input equations described in text by Elliott and Lira)

T(K) 473 493 513 533 553 573

Ka1 45.272 122.971 308.986 724.512 1597.281 3332.341
Ka2 27.4786 21.4179 17.0214 13.7627 11.3002 9.4069
x1 0.9048 0.9651 0.9870 0.9951 0.9979 0.9991
x2 0.0435 0.0158 0.0058 0.0022 0.0009 0.0004
y1 0.0030 0.0012 0.0005 0.0002 0.0001 0.0000
y2 0.3220 0.3294 0.3319 0.3328 0.3331 0.3332
y3 0.6441 0.6587 0.6637 0.6656 0.6662 0.6665
y4 0.0155 0.0054 0.0020 0.0007 0.0003 0.0001
y5 0.0155 0.0054 0.0020 0.0007 0.0003 0.0001

Objective Functions
err1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
err2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000

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 GIBBSMIN

Values for DGfo/RT are determined by using Kcalc.xls at 1000 K prior to

using this spreadsheet.

Gi/RT moles
1000 K fed log(ni) ni yi
CH4 2.4622 -1.210455673 0.061594839 0.007
C2H4 14.27 -5.467702147 3.406417E-06 0.000
C2H2 20.427 -5.417178435 3.826675E-06 0.000
CO2 -47.612 -0.259817523 0.549771822 0.062
CO -24.089 0.1425836889 1.388620872 0.156
O2 0 -13.59340412 2.550327E-14 0.000
H2 0 0.7295671434 5.364968093 0.604
H2O -23.178 4 0.1795045873 1.511835668 0.170
C2H6 13.33 1 -18.77525211 1.67783E-19 0.000
Total 8.876798528

Balances O-bal 4
H-bal 14
C-bal 2

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 GIBBSMIN

ni(Gi/RT+lnyi)
-0.15451
0.00000
0.00002
-27.70503
-36.02656
0.00000
-2.70153
-37.71745
0.00000
-104.305062662

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 SMPRXN

Sample solution of two simultaneous reactions with VLE:

This system corresponds to the equilibrium analysis of the "Solvent
Methanol Process" (cf. Krishnan et al., IEC Res., 30:1413, 1991)
CO+2H2 = CH3OH
CO2+3H2=CH3OH+H2O

Species ID: 1 2 3 4
Moles fed: CO H2 CO2 MeOH
(excl. solv.) 2 7 1 0
(Details of input equations described in text by Elliott and Lira)

P(bar) 50
T(K) 513 533 553 573
Ka1 0.0023477125 0.0009942951 0.0004481002 0.0002135002
Ka2 2.305253E-05 1.387583E-05 8.664544E-06 5.591253E-06
K1 13.839 14.633 15.410 16.170
K2 19.400 19.400 19.400 19.400
K3 6.792 7.867 9.016 10.235
K4 1.220 1.671 2.237 2.934
K5 1.241 1.747 2.399 3.223
K6 0.000 0.000 0.000 0.000
x1 1.845 1.604 1.185 0.694
x2 0.361 0.253 0.198 0.179
L/F 0.900 0.900 0.900 0.900
moles solv 16.368 23.680 32.671 41.780
y1 0.043 0.082 0.129 0.168
y2 0.692 0.691 0.691 0.693
y3 0.125 0.116 0.101 0.087
y4 0.120 0.097 0.069 0.043
y5 0.020 0.014 0.010 0.009
err1 0.000 0.000 0.000 0.000
err2 0.000 0.000 0.000 0.000
S(yi) 1.000 1.000 1.000 1.000
z1 0.007 0.013 0.020 0.026
z2 0.101 0.101 0.101 0.101
z3 0.029 0.025 0.020 0.016

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 SMPRXN

z4 0.101 0.062 0.035 0.017

z5 0.016 0.008 0.005 0.004

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 SMPRXN

5
H2O TOTAL
0 10

593 613
0.00010694 0.000056037
3.716248E-06 2.536743E-06
16.912 17.637
19.400 19.400
11.520 12.867
3.779 4.788
4.245 5.491
0.000 0.000
0.302 0.058
0.180 0.191
0.900 0.900
48.658 52.826
0.192 0.206
0.693 0.692
0.080 0.076
0.025 0.014
0.010 0.012
0.000 0.000
0.000 0.000
1.000 1.000
0.029 0.031
0.102 0.101
0.014 0.013

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 SMPRXN

0.008 0.004
0.003 0.003

Page 10