Proceedings of IDETC/CIE 2006

ASME 2006 International Design Engineering Technical Conferences &

Computers and Information in Engineering Conference
September 10-13, 2006, Philadelphia, Pennsylvania, USA

DETC 2006-99562

A GENERAL EXCEL/VBA COMPUTER CODE FOR RAPID CALCULATION OF

TEMPERATURE AND PRODUCT SPECIES WITH C-H-O-N-S FUELS

David G. Lilley
Lilley & Associates
7221 Idlewild Acres
Stillwater, Oklahoma 74074

ABSTRACT in a chemically reacting system. However,

A general calculation procedure has being
developed that permits very rapid calculation of
general fuel-air combustion with many parameter
variations. The program calculations are via
Excel/VBA with immediate graphics of the parameter
effects on the results. Thus, an extensive range of
parameter effects may be quickly investigated and
assessed. The very-general fuel is specified by way
of its C-H-O-N-S content and additional water
content and the "air" by way of the volume percent of
oxygen, and the other component of "air" (nitrogen
and/or carbon dioxide), each specified by the user.
The temperature of each inlet (fuel and "air") is
specified by the user. The methodology and
computer code takes as input also the equivalence
ratio. Then, results of adiabatic flame temperature
are calculated along with the equilibrium product
species both with and without dissociation.
Alternatively, the products temperature may be
specified and the heat transfer in the combustor is
then calculated. The computer code is very user
friendly, with automatic nested loops for parameter
variation and automatic generation of graphs, which
are particularly useful in assessing the particular
process under consideration.
INTRODUCTION
It is often necessary to know the maximum flame
temperature and corresponding product composition
experimentation to determine this is very delicate,
costly, and time consuming. For this reason,
theoretical calculations are preferred, where results of
calculations from a model can be checked against a
limited set of experimental data. Then extrapolations
can be made to other conditions of interest. The
effect of each parameter on the results may then be
deduced theoretically. However, the theoretical
prediction of temperature and product species
amounts are neither easy nor quick, and available
computer codes usually do not have the ease and
range of application desired. Standard undergraduate
thermodynamics courses present chemical reaction
expressions and apply energy balance methods. Both
dissociated and nondissociated product species are
also considered. Techniques are generally presented
which permit the deduction of the flame temperature
and the relative amounts of the individual species in
the reaction products. But, the methods used by and
large require ‘trial and error’ iterative hand
calculations, with student interpolation of values
from thermodynamic tables and/or the assumption of
known constant specific heats.
Several well-known methods are available for
this type of calculation, and they are reviewed
elsewhere (1-5). These other methods generally
present the ideas of chemical reactions, dissociation,
flame temperature, and product species; but the
techniques given are often in a manner that is not
computerizable and/or generalizable for applied

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 work. For the applied combustion professional (6-
10) the methods, research and application work now
presented are very appealing. A straightforward
computer code has been developed and is now
described which calculates the adiabatic flame
temperature and product species amounts for general
CHONS fuels. It is useful for calculations within in a
computational fluid dynamics reacting flow
computation, and it is readily incorporated into
undergraduate and graduate course studies. It is
based on the methods of Goodger (11) and Campbell
(12). The theoretical background and computational
algorithms used in its development are presented.
The parameters used are: fuel type, equivalence ratio,
reactant temperatures and pressure, type of oxidant
and air composition, and inclusion of dissociation
effects. This work builds on previous papers by the
author (1-5), and results are given for a range of
input parameters so as to illustrate the versatility of
the computer program, and its relevance to the new
technology of high temperature air combustion (10).
THE SIMULATION
The standard expression for general fuel-air
combustion is:
CxHyOzNuSv+ m (O2 + f N2 + g CO2 ) + h H2O
→ n1CO + n2CO2 + n3H2O + n4N2
+ n5O2 + n6H2 + n7SO2
The right hand side represents the major
combustion product species. Without dissociation,
the ni-values are readily specified (the so-called
"cold" products of combustion). With dissociation,
the more detailed ni-values are deducible via a half-
interval search technique at a given temperature.
Additionally, more complex dissociated product
species may occur, including O, H, OH, and NO.
For an oxidizer of standard dry air, f = 3.762.
This occurs as standard dry air consists of 21 percent
oxygen by volume, and nitrogen is reckoned to
provide the other 79 percent. These values
correspond to 23.2 percent oxygen by mass and 76.8
percent nitrogen by mass. The value of m is
determined from the burning conditions (the amount
of oxidant supplied relative to the amount of fuel
supplied). It strongly controls the number of moles
of product species (n1, n2…, n7) by restricting
complete fuel combustion of the fuel or by adding
extra oxidizer for dissociation.
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Dissociation reactions absorb thermal energy,
thus lowering the product’s temperature. One of the
simplest and most effective assumptions about
dissociation is that at high temperatures some of the
CO2 in the product stream will dissociate into CO
and O2 and some of the H2O in the product stream
will dissociate into H2 and O2. These primary
reactions are represented by:
CO2 = CO + 1 O 2
2
1
H2O = H 2 + O 2
2
The degree of dissociation is dependent on both
the combustion pressure and temperature, and is such
that the molar (volume) fractions obey the laws of
mass action.
The methodology for solution of these
equations for the adiabatic flame temperature and
product species, with and without this limited
dissociation, has already been described (1-5). Half
interval search procedures in nested loops are used
for both temperature and species calculations, using
fitted curves for temperature variation of enthalpy
and partial pressure chemical equilibrium constants.
Energy balance and species conservation checks
ensure convergence of the AFTC code. Problem
specification, data input, and operation of the
computer code are therefore not further discussed
here.
Several additions to the core code have been
included in two versions of AFTC. The first, AFTC-
composite, creates a composite fuel by merging a list
of user selected fuels. The program allows the user
to choose from an array of 200 fuels that are already
on the spreadsheet with CHONS composition and
lower heating value. The chosen fuels are
automatically merged into a single fuel with correct
representation of its chemical formula and heating
value, and the flame temperature calculations ensue
from this. In this way, the new fuel’s properties are
the respective proportional sums from that of each
component fuel.
To aid in data generation, this computer
program includes additional nested loops for
parameter variations. The inner loop runs the basic
AFTC code seven times, each time changing the
reactant temperatures as per the user’s input.
Furthermore, the iterated steps are displayed on
succeeding pages within the spreadsheet, with each
page showing convergence for each case. The outer
 loop then runs each of these inner loops over a series
of seven oxygen percentages in the air, by volume.
In this way, forty-nine sets of data for a given
pressure and equivalence ratio may be generated
quickly and easily, with seven automatically
generated graphs.
The other variation of AFTC, AFTC-multifuel,
keeps the core loop structure of AFTC, and expands
upon it to handle many different fuels. The same fuel
listing used in the Composite program is used in this
variation. Temperature and products are calculated
for each fuel in turn, allowing automatic, fast
generation of eight graphs and useful tables. These
permit immediate comparison of different fuels and
properties, such as how the adiabatic flame
temperature varies with the carbon number of a fuel,
equivalence ratio, inlet reactant temperatures, etc.
RESULTS AND DISCUSSION
Comparison with Other Methods
Tabulated comparisons of these other programs
with AFTC are given in Tables I and II. Table I
displays the adiabatic flame temperature found by
each program. Table II then recalculates the results of
Table I to give each program’s percent difference in
temperature, relative to the present AFTC
calculations. In all cases where data was available,
the percent difference in each work’s results is less
than two percent. This corresponds to a temperature
difference of approximately 30K, despite the
different dissociation constraints. This covers the
range from the high temperature acetylene to the
relatively low temperature methane. Additionally,
the oxygen bearing and nitrogen bearing fuels see an
extremely small temperature difference across the
different programs. Methanol has a maximum
difference of 0.63% and cyanogen has maximum
difference of only 0.29%. Finally, hydrogen and
carbon monoxide exhibit the greatest disparity across
the different programs, both on the order of 1.5%.
There are three primary justifications for these
differences. Primarily, one must consider the number
of significant digits used in the calculation. For
example, for standard air consisting of 21% oxygen,
there are 3.762 moles of nitrogen for every mole of
oxygen in the air. However, this value is often
shortened to 3.76 moles. This seemingly negligible
difference can result in several degrees difference in
the final temperature. Additionally, depending on the
table used, different programs may use slightly
different physical constants and curve fits. And of
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course, each program may define convergence of its
numerical iterations differently.
Comparison of General HC Fuels
After the comparison with other computer
programs, AFTC was run for a variety of different
fuels and equivalence ratios, the results of which are
displayed at the end of this paper. For example,
many fuels, grouped into acetylenes, paraffins, and
olefins, are calculated for stoichiometric combustion.
These results are given in Figure 1. The adiabatic
flame temperature is graphed against the carbon
number of the fuel. Notice all the curves, each
representing a different class of fuels, converge to
one temperature as the carbon number increases.
This is justification for the common practice in
industry of modeling complex fuels as composites of
simpler fuels.
After these results were displayed, the
equivalence ratio was changed to fuel lean and fuel
rich conditions. From Figures 2 and 3, one finds the
temperatures are highest for nondissociated
combustion. As the equivalence ratio shifts from
unity, the temperature decreases.
Comparison of CHONS Fuels
With AFTC run for basic HC fuels, the fuel
listing was expanded to include fuels containing
carbon and hydrogen, results of which are displayed
in Figure 4. Once more, the dependency of the flame
temperature, and thus dissociation, upon the carbon
number is demonstrated. As the carbon number takes
a larger fraction of the molecule, the flame
temperatures approach a single value. Notice that
these fuels have lower heat release on a mass basis
than the HC-only fuels.
Summary of Results
Finally, after varying the equivalence ratio and
fuel type, the flame temperature’s dependence on the
pressure and oxidizer were explored. Figure 5
consists of two flame temperature curves, one for
dissociation and one for no dissociation. The first
graph has a low pressure of half an atmosphere and
serves to illustrate the increased dissociation at below
average pressures. As the pressure is increased, the
temperatures increase correspondingly. Despite this
however, high pressures suppress dissociation, as can
be seen in the 5atm and 10atm graphs. This is most
clearly seen by noting that the high-pressure
temperature curves are closer together than the low-
 pressure temperature curves. Furthermore, Paper ASME PWR2004-52100, Baltimore,
separation of the two curves is delayed until higher MD, Mar. 30-Apr. 1, 2004.
temperatures associated with increasing oxygen
percents in the “air” occur. 3. Olinger, D. S. and Lilley, D. G., “High
Temperature Low Oxygen Concentration
CONCLUSIONS Flame Calculations,” Paper AIAA-2004-
5773, Providence, RI, Aug. 16-19, 2004.
A computer code has been developed using
Excel/VBA to permit the rapid calculation of 4. Olinger, D. S. and Lilley, D. G., “Calculation
adiabatic flame temperatures and product species of Temperature and Product Species with
compositions for a large variety of easily specified General Fuel-Air Combustion,” Paper
fuel and air reactant conditions. An equilibrium AIAA-2005-0166, Reno, NV, Jan. 10-13,
combustion calculator such as AFTC can be a 2005.
powerful aid to the power generation industry.
Results are calculated immediately for the cases of 5. Olinger, D. S. and Lilley, D. G., “Flame
"air" (with specified oxygen volume percentage) as Calculations for High Temperature Air
the oxidant, with and without dissociation. Combustion,” Paper AIAA-2005-0171,
Alternatively, the product temperature may be Reno, NV, Jan. 10-13, 2005.
identified, and then the heat transfer in the combustor
is calculated. In the user input section, the reaction is 6. Gupta, A. K., and Lilley, D. G., “Flowfield
simply specified by way of the fuel’s CHONS Modeling and Diagnostics,” Abacus Press,
formula and its lower heating value, and the Tunbridge Wells, England, 1985.
oxidizer’s makeup. Once the equivalence ratio is set,
a variety of calculations are generated automatically, 7. Gupta, A. K., Lilley, D. G., and Syred, N.
covering a spectrum of initial parameters. “Swirl Flows,” Abacus Press, Tunbridge
Wells, England, 1984.
Despite the differences in dissociation complexity
and simulation methodology, there was very little 8. Borman, G. L., and Ragland, K. W.,
difference in the calculated adiabatic flame “Combustion Engineering,” McGraw-Hill,
temperature between the different methods. New York, 1998.
Additionally, flame temperature and product species
composition computations have been made for many 9. Turns, S. R., “An Introduction to
different fuels, varying equivalence ratios and Combustion,” 2nd Edition, McGraw-Hill,
pressures. Results showing the accuracy, robustness New York, 2001.
and versatility of the code have been given, and the
associated combustion trends were discussed. 10. Tsuji, H., Gupta, A. K., Hasegawa, T.,
Katsuki, M., Kishimoto, K. and Morita, M.,
REFERENCES “High Temperature Air Combustion," CRC
Press, Boca Raton, FL, 2003
1. Lilley, D. G., “Adiabatic Flame Temperature
Calculation: A Simple Approach for General 11. Goodger, E. M., “Combustion
CHONS Fuels,” Paper AIAA-2004-0817, Calculations,” MacMillan, London, 1977.
Reno, NV, Jan. 5-8, 2004.
12. Campbell, A. S., “Thermodynamic Analysis
2. Olinger, D. S. and Lilley, D. G., of Combustion Engines,” Wiley, New York,
“Temperature and Product Species with 1979.
Oxygen-Deficient “Air” Fuel Combustion,”

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 Table I. Comparisons of the dissociated stoichiometric adiabatic flame temperature (K) as predicted
by AFTC, Goodger (1977), Turns (2001), Ferguson and Kirkpatrick (2001),
and Gordon and McBride (Glassman, 1987) in dry standard air

Comparison of Adiabatic Flame Temperatures (K)

Fuel Formula AFTC Goodger Turns F&K G&M

Methane CH4 2248 2247 2226 2227 2210

Propane C3H8 2274 2289 2267 2268 -

Heptane C7H16 2281 2298 2274 - 2290

Acetylene C2H2 2558 2583 2539 2540 -

Methanol CH3OH 2229 2243 2221 - -

Hydrogen H2 2419 2444 2382 2383 2400

Carbon Monoxide CO 2364 2399 2383 - 2400

Cyanogen C2N2 2588 - 2594 2596 -

Table II. Percent differences of the dissociated stoichiometric adiabatic flame temperature (K) as predicted
by AFTC, Goodger (1977), Turns (2001), Ferguson and Kirkpatrick (2001),
and Gordon and McBride (Glassman, 1987) in dry standard air

Percent Differences in Adiabatic Flame Temperature Calculations

Fuel Formula AFTC Goodger Turns F&K G&M

Methane CH4 0 -0.03 -0.97 -0.92 -1.68
Propane C3H8 0 0.67 -0.30 -0.26 -
Heptane C7H16 0 0.76 -0.30 - 0.40
Acetylene C2H2 0 0.99 -0.73 -0.69 -
Methanol CH3OH 0 0.63 -0.35 - -
Hydrogen H2 0 1.05 -1.52 -1.47 -0.77
Carbon Monoxide CO 0 1.46 0.78 - 1.50
Cyanogen C2N2 0 - 0.21 0.29 -

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 Nondissociated Stoichiometric Dissociated Stoichiometric Combustion in
Combustion in Standard Air Standard Air
3000 3000 ACETYLENES (CxH2x-2)
ACETYLENES (CxH2x-2)
OLEFINS (CxH2x) OLEFINS (CxH2x)
2800

Temperature (K)
2800

Adiabatic Flame
Temperature (K)
Adiabatic Flame

PARAFFINS (CxH2x+2) PARAFFINS (CxH2x+2)

2600 2600

2400 2400

2200 2200

2000 2000
0 5 10 15 20 0 5 10 15 20
Carbon Number Carbon Number

Figure 1. Stoichiometric Adiabatic Flame Temperature as a Function of the Fuel Carbon Number

Nondissociated 20% Fuel Lean Dissociated 20% Fuel Lean Combustion in

Combustion in Standard Air Standard Air
3000 ACETYLENES (CxH2x-2)
3000 ACETYLENES (CxH2x-2)
OLEFINS (CxH2x) OLEFINS (CxH2x)
2800 Temperature (K) 2800
Adiabatic Flame
Temperature (K)
Adiabatic Flame

PARAFFINS (CxH2x+2) PARAFFINS (CxH2x+2)

2600 2600

2400 2400

2200 2200

2000 2000
0 5 10 15 20 0 5 10 15 20
Carbon Number Carbon Number

Figure 2. 20% Fuel Lean Adiabatic Flame Temperature as a Function of the Fuel Carbon Number

Nondissociated 20% Fuel Rich Dissociated 20% Fuel Rich Combustion in

Combustion in Standard Air Standard Air
3000 3000 ACETYLENES (CxH2x-2)
ACETYLENES (CxH2x-2)
OLEFINS (CxH2x) OLEFINS (CxH2x)
2800
Temperature (K)
Adiabatic Flame

2800
Temperature (K)
Adiabatic Flame

PARAFFINS (CxH2x+2) PARAFFINS (CxH2x+2)

2600 2600

2400 2400

2200 2200

2000 2000
0 5 10 15 20 0 5 10 15 20
Carbon Number Carbon Number

Figure 3. 20% Fuel Rich Adiabatic Flame Temperature as a Function of the Fuel Carbon Number

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 Nondissociated Stoichiometric Dissociated Stoichiometric Combustion in
Combustion in Standard Air Standard Air
3000 AROMATICS 3000 AROMATICS
NAPHTHENES (CxH2x) NAPHTHENES (CxH2x)
2800 2800

Temperature (K)
Temperature (K)

Adiabatic Flame
Adiabatic Flame

PARAFFINS (CxH2x+2) PARAFFINS (CxH2x+2)

ALIPHATIC ALCOHOLS ALIPHATIC ALCOHOLS
2600 2600

2400 2400

2200 2200

2000 2000
0 5 10 15 0 5 10 15
Carbon Number Carbon Number

Figure 4. Stoichiometric Adiabatic Flame Temperature as a Function of the Fuel Carbon Number

Stoichiomtric Methane Combustion in Air with Varying Oxygen Stoichiomtric Methane Combustion in Air with Varying Oxygen
Percentages at 298K and Percentages at 298K and
0.5 Atm. Inlet Conditions 1 Atm. Inlet Conditions

4000 4000
Temperature (K)

Temperature (K)
Adiabatic Flame

Adiabatic Flame
3000 3000

2000 No Dissociation
2000 No Dissociation
Burning in Air Burning in Air
1000 With Dissociation 1000 With Dissociation
Burning in Air Burning in Air
0 0
0 10 20 30 40 0 10 20 30 40
Oxygen Percentage in Air Oxygen Percentage in Air

Stoichiomtric Methane Combustion in Air with Varying Oxygen Stoichiomtric Methane Combustion in Air with Varying Oxygen
Percentages at 298K and Percentages at 298K and
5 Atm. Inlet Conditions 10 Atm. Inlet Conditions

4000 4000
Temperature (K)

Temperature (K)
Adiabatic Flame

Adiabatic Flame

3000 3000

2000 No Dissociation
2000 No Dissociation
Burning in Air Burning in Air
1000 With Dissociation 1000 With Dissociation
Burning in Air Burning in Air
0 0
0 10 20 30 40 0 10 20 30 40
Oxygen Percentage in Air Oxygen Percentage in Air

Figure 5. Flame Temperature for Methane Burning in Stoichiometric "Air", as a Function of Oxygen Percentage
and for Varying Combustion Pressures

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