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1) User’s Guide

Second Edition, June 1997

Licensee acknowledges that use of Fluent Inc.'s products can only provide an imprecise estimation of possible future performance and that additional testing and analysis, independent of the Licensor's products, must be conducted before any product can be nally developed or commercially introduced. As a result, Licensee agrees that it will not rely upon the results of any usage of Fluent Inc.'s products in determining the nal design, composition or structure of any product.

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Contents

1 Introduction 2 Theory

2.1 The Formation of NO in Flames 2.2 Governing Equations for NO Transport 2.3 Thermal NO 2.3.1 Method 1: Equilibrium Approach 2.3.2 Method 2: Partial Equilibrium Approach 2.3.3 Summary 2.4 Prompt NO 2.5 Fuel NO 2.5.1 Fuel NO from Gaseous Fuels 2.5.2 Fuel NO from Liquid Fuels 2.5.3 Fuel NO from Coal 2.6 The Role of Turbulent Fluctuation in NO Formation 2.6.1 The Turbulence-Chemistry Interaction Model

: : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : O : : : O : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : :

1

3 3 4 7 8 8 8 12 13 15 16 19 19

3

**3 Using the FLUENT NO Module
**

3.1 3.2 3.3 3.4 3.5

General Procedure Activating the NO Model De ning Species Selecting the NO Submodels Setting Parameters for the NO Submodels 3.5.1 Thermal NO Parameters 3.5.2 Prompt NO Parameters

25

: : : : : : : : : : : : : : : : : : : : : : : : : : : : : : :

: : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : :

: : : : : : : : : : : : : : : : : : : :

25 26 27 28 29 29 30

6 Postprocessing 3.5.5 Turbulence Parameters 3.4 Coal Fuel NO Parameters 3.5.7 Monitoring the Solver : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : 30 31 31 34 36 4 Tutorial: NO Emission for a Natural Gas Flame 43 5 Tutorial: NO Emission for Liquid Fuel Combustion 69 6 Tutorial: NO Emission for Coal Combustion 93 .5.ii CONTENTS 3.3 Gaseous and Liquid Fuel NO Parameters 3.

is accounted for by convection. a Lagrangian reference frame concept and a well known factor of NO emission. Great care must be exercised to provide accurate thermophysical data and boundary condition inputs for the combustion model. The NO subroutines are compiled and linked with the standard FLUENT code to provide a NO prediction package while at the same time retaining all the usual FLUENT features. In other words. The NO prediction package is implemented through the user-de nedsubroutines option in FLUENT. Less signi cant are nitrogen oxide NO2 and nitrous oxide N2 O. The FLUENT NO module provides a tool to understand the sources of NO production and to aid in the design of NO control measures. The FLUENT NO module provides the capability to model thermal. These equations are derived from the principle of mass conservation and are completely general. NO is a precursor for photochemical smog. prompt. The University of Leeds.Chapter 1. To predict NO emission. and fuel NO formation in combustion systems. Thus. It is thus evident that an accurate combustion solution becomes a prerequisite of NO prediction. chemistry. Introduction NO emission consists of mostly nitric oxide NO. and causes ozone depletion. In other words. . FLUENT solves an additional transport equation for an intermediate species HCN. Appropriate turbulence. Furthermore. With fuel NO sources. contributes to acid rain. England as well as from the open literature. NO is a pollutant. The e ect of residence time. radiation and other submodels must be applied. NO is post-processed from a combustion simulation. FLUENT solves a transport equation for nitric oxide NO concentration. its Eulerian frame equivalent. the NO transport equations are solved based on a given ow eld and combustion solution. It uses rate models developed at the Department of Fuel and Energy. thermal NO production doubles for every 90 K temperature increase when the ame temperature is about 2200 K. For example. the special NO executable can replace the standard FLUENT software and can be used for all of your applications.

Under most circumstances. c Fluent Inc. and reduce product development cost. NO variation trends can be accurately predicted but the NO quantity itself cannot be pinpointed. Accurate prediction of NO parametric trends can cut down on the number of laboratory tests. June 23. 1997 . allow more design variations to be studied. the power of CFD in general. shorten the design cycle. That is truly the power of the FLUENT NO module and. in fact. one can only expect results to be as accurate as the input data and the selected physical models.2 Chapter 1 | Introduction To be realistic.

Sections 2. The NO formed by these three processes is described as thermal NO. a Lagrangian reference frame concept.6 describes how the mixing processes that are present in turbulent ows a ect the NO formation rate and how these processes are represented in the code. Thermal NO is formed by the oxidation of atmospheric nitrogen present in the combustion air.1 to 2. The FLUENT NO module is able to simulate all three of these processes.2 Governing Equations for NO Transport ing into account convection.5 describe the chemical kinetics which govern NO formation at the molecular scale. and fuel NO is produced by oxidation of nitrogen contained in the fuel. The tracking of nitrogen-containing intermediate . the fuel NO mechanisms are more involved.1 The Formation of NO in Flames Sources of NO In laminar ames. tak- 2.Chapter 2. FLUENT solves the mass transport equation for the NO species. only the NO species transport equation is needed: @YNO + u @YNO = @ i @t @xi @xi D @YNO + SNO @xi ! 2. 2. The e ect of residence time in NO mechanisms. prompt NO. and at the molecular level within turbulent ames. and fuel NO. is included through the convection terms in the governing equations written in the Eulerian reference frame. production and consumption of NO and related species. Theory This chapter describes the theoretical background of NO prediction and the models employed by the NO subroutines. This approach is completely general. For thermal and prompt NO mechanisms. the formation of NO can be attributed to three distinct chemical kinetic processes.2-1 As discussed later in this chapter. being derived from the fundamental principle of mass conservation. di usion. Section 2. Prompt NO is produced by high-speed reactions at the ame front.

3-3 used in the NO model are given below. These were selected based on the evaluation of Hanson and Salimian 5 . 3 .3-3 Thermal NO The rate constants for these reactions have been measured in nuReaction Rates merous experimental studies 1.3-2 +2 N + O2 * O + NO k A third reaction has been shown to contribute. The expressions for the rate coe cients for Reactions 2. The principal reactions governing the formation of thermal NO from molecular nitrogen are as follows: k+1 O + N2 * N + NO 2. 4 and Hanson and Salimian 5 . particularly at nearstoichiometric conditions and in fuel-rich mixtures: k+3 N + OH * H + NO 2. 2. k1 = 1:8 108 exp . and the data obtained from these studies have been critically evaluated by Baulch et al. FLUENT solves a transport equation for the HCN species in addition to the NO species: @YHCN + u @YHCN = @ i @t @xi @xi D @YHCN + SHCN @xi ! 2. 2.3-1 2.3 Thermal NO The formation of thermal NO is determined by a set of highly temperature-dependent chemical reactions known as the extended Zeldovich mechanism. The source terms SHCN and SNO are to be determined next for di erent NO mechanisms.3-1 2.2-2 where YHCN and YNO are mass fractions of HCN and NO in the gas phase.4 Chapter 2 | Theory species is important.

38370 T m3 mol.1 2. June 23.1 s. . 1997 .3-4 c Fluent Inc.

3 Thermal NO .2.

1 2.1 s.1 m3 mol.3-9 = 1:8 104T exp .1 k2 = 3:8 107 exp m3 mol. 5 .3-5 2.1 s.1 m3 mol.425 T k.3-8 2.1 s.3-6 2.3-7 2.1 s.1 s.1 m3 mol.1 m3 mol.

4680 T . .

20820 T . k.2 = 3:8 103T exp .

T k. 450 k3 = 7:1 107 exp .3 = 1:7 108 exp .

3 NO H 2. June 23. the activation energy for oxidation of N atoms is small. The Quasi-Steady The rate of formation of NO is signi cant only at high temperAssumption for N atures greater than 1800 K because xation of nitrogen requires the breaking of the strong N2 triple bond dissociation energy of 941 kJ mol. k1. k. and k.3-1.3-1 2. respectively. When there is su cient oxygen.3-3.1 NO N . However.3-10 where all concentrations have units mol m3.2.1. and k.3-3 is given by k1 O N2 + k2 N O2 + k3 N OH . The net rate of formation of NO via Reactions 2. which makes it the rate-limiting step of the extended Zeldovich mechanism. as in a fuellean ame. k. In order to calculate the formation rates of NO and N.3-1 2. . the concentrations of O. 1997 d NO = dt .3 are the corresponding reverse rates. k. and OH are required. H. This e ect is represented by the high activation energy of Reaction 2.24560 T In the above expressions. k2. k.2 NO O . and k3 are the rate constants for the forward reactions 2. the rate of consumption of free nitrogen atoms becomes c Fluent Inc.

2 NOOH 2. O atoms. 2kk. stable species. In fact.1k.1k. 15 suggest that in turbulent di usion ames. The results of these investigations indicate that the level of NO emission can be underpredicted by as much as 28 in the ame zone. Peters and Donnerhack 14 suggest that partial equilibrium radicals can account for no more than a 25 increase in thermal NO and that uid dynamics has the dominant e ect on NO formation rate. This assumption is valid for most combustion cases except in extremely fuel-rich combustion conditions.3-4. It also Temperature appears that thermal NO formation should be highly dependent on Decoupling NO and Flame Calculations Controversial Concept of O Partial Equilibrium temperature but independent of fuel type. the thermal NO formation mechanism can be decoupled from the main combustion process.6 Chapter 2 | Theory equal to the rate of its formation and therefore a quasi-steady state can be established. However. when assuming equilibrium O atom concentrations. 1997 . there is no de nitive conclusion as to the e ect of partial equilibrium on NO formation rates in turbulent ames. radical concentrations. The e ect of partial equilibrium O atoms on NO formation rate has been investigated 6 during laminar CH4 air combustion. but work 12 has demonstrated the existence of this phenomenon in turbulent di usion ames. concentration of O atoms and the free radical OH will be required in addition to concentration of stable species i. the e ect of O atom overshoot on NO formation rate is very important.. There has been little detailed study of radical concentration in industrial turbulent ames. Presently. by assuming equilibrium values of temperature. In order to solve Equation 2. N2 . Following the suggestion by Zeldovich. Bilger et al. June 23.3+NOOH mol m3s O k 2 2 3 Sensitivity of From the above expression it is clear that the rate of formation Thermal NO to of NO will increase with increasing oxygen concentration. are observed to be more abundant than their equilibrium levels. and OH radicals. c Fluent Inc. based on the limiting rate described in Equation 2. O atoms in particular.1 NO 2O .3-11. 2kk. O2 . Hence the NO formation rate becomes d NO = dt k2 O2 + k3 OH 2k N O 1 2 1 + k.e.3-11 2 O2 + k3 2H . thermal NO production rate doubles for every 90 K temperature increase beyond 2200 K.

the only quantity left undetermined is O since O2 and N2 concentrations are predicted in the combustion solution. Equation 2.3-3 is assumed to be negligible through the following observation: k2 O2 eq k3 OH eq This assumption is justi ed for lean mixtures and is a reasonable assumption for most cases. Therefore.1k. long computer processing time has made the method economically unattractive and its extension to turbulent ows di cult.2 NO 2 dt k2 O2 + k.1 Method 1: Equilibrium O Approach The kinetics of the thermal NO formation rate is much slower than the main hydrocarbon oxidation rate. the thermal NO formation process can often be decoupled from the main combustion reaction mechanism and the NO formation rate can be calculated by assuming equilibration of the combustion reactions. With this assumption.3-11 becomes d NO = 2 O k1k2 O2 N2 . species.1 NO 2.3. 2.3 Thermal NO 7 In order to overcome this possible inaccuracy. and so most of the thermal NO is formed after completion of combustion. one approach would be to couple the extended Zeldovich mechanism with a detailed hydrocarbon combustion mechanism involving many reactions. and steps. According to Westenberg 9 .3-12 To determine the O radical concentration. This approach has been used previously for research purposes 7 . The assumption of equilibrium can be justi ed by a reduction in the importance of radical overshoots at higher ame temperature 8 . the calculation of the thermal NO formation rate is considerably simpli ed. FLUENT uses one of two approaches | the equilibrium assumption and the partial equilibrium assumption | in recognition of the ongoing controversy discussed earlier. June 23. In the FLUENT NO module. However.2. Using this approach. the equilibrium O atom concentration can be obtained from the expression 1 O = kp O2 2 c Fluent Inc. the third reaction in the extended Zeldovich mechanism Equation 2. k.3-13 . 1997 2.

.8 With kp included. this expression becomes Chapter 2 | Theory O where T is in Kelvin.

3-12 is computed either through Equation 2.3-12.e.3-17 dt where MNO is the molecular weight of NO.32. such as in lowtemperature. 2.3.4 Prompt NO It is known that during combustion of hydrocarbon fuels. the NO source term due to thermal NO mechanisms is Sthermal. Occurs There is good evidence that prompt NO can be formed in a significant quantity in some combustion environments.3-14 is then replaced by the following expression 10 : 1 2 mol m. The O-atom concentration needed in Equation 2.1=2 O 2 exp .3-14 2. In terms of the transport equation for NO Equation 2.3-16 O = 36:64T 2 O2 1 exp. 1997 .3 2.3 Summary To summarize. thermal NO.31090 = 3:97 10 2 T mol m.3-15 Equation 2.3-14 with the equilibrium assumption or through Equation 2.3. the NO formation rate can exceed that produced from direct oxidation of nitrogen molecules i.2 Method 2: Partial Equilibrium O Approach An improvement to method 1 can be made by accounting for threebody reactions in the O2 dissociation-recombination process: O2 + M * O + O + M 2.27123=T which generally leads to a higher partial O atom concentration.3-16 with a partial equilibrium assumption. 1 5 T .NO = MNO d NO 2. and d NO =dt is computed from Equation 2.3-12. June 23. You will make the choice during problem setup. 2. fuel-rich conditions and where residence times are c Fluent Inc.2-1.. thermal NO formation rate is predicted by Equation 2. Where and When The presence of a second mechanism leading to NO formation was Prompt NO rst identi ed by Fenimore 16 and was termed prompt NO".

but the major contribution is from CH Equation 2. Surface burners. via CH2 + N2 * HCN + NH 2. However.4-4 A number of species resulting from fuel fragmentation have been suggested as the source of prompt NO in hydrocarbon ames e. June 23. At present the prompt NO contribution to total NO from stationary combustors is small.4-2 2. The route now accepted is as follows: CH + N2 * HCN + N N + O2 * NO + O HCN + OH * CN + H2O CN + O2 * NO + CO 2. and gas turbines can create such conditions 18 . CH. for example: HCN + N * N2 + ::::: c Fluent Inc.4-5 The products of these reactions could lead to formation of amines and cyano compounds that subsequently react to form NO by reactions similar to those occurring in oxidation of fuel nitrogen. 1997 2.4-1 2..4-6 .4-1 and CH2 . CH2 .g. The actual formation Mechanism involves a complex series of reactions and many possible intermediate species.4-3 2. staged combustion systems. C. the relative importance of the prompt NO can be expected to increase. C2 H. Prompt NO Prompt NO is most prevalent in rich ames.2. as NO emissions are reduced to very low levels by employing new strategies burner design or furnace geometry modi cation.4 Prompt NO 9 short.

are extremely complex and costly to compute. which in turn increases with equivalence ratio. comparison of probability density distributions for the location of the peak NO with those obtained for the peak CH have shown close correspondence. where prompt NO is formed under fuel-rich conditions.4-1 controls the prompt NO formation rate.4-5. The quantity of HCN formed increases with the concentration of hydrocarbon radicals. In the present NO model. He showed that overall prompt formation rate can be predicted from the expression d NO = dt overall prompt NO formation rate . the O concentration is high and the N radical almost exclusively forms NO rather than nitrogen. uncertainties about the rate data for the above reaction. prompt NO production increases at rst. the prompt NO formation rate will be approximately equal to the overall prompt NO formation rate: d NO = k O a N FUEL exp . however.4-7 0 2 dt Modeling Strategy There are. In recent studies 19 . overall prompt N2 formation rate In the early stages of the ame.10 Chapter 2 | Theory Factors of Prompt Prompt NO formation is proportional to the number of carbon NO Formation atoms present per unit volume and is independent of the parent hydrocarbon identity. From Reactions 2. a global kinetic parameter derived by De Soete 27 is used. Primary Reaction Reaction 2. De Soete compared the experimental values of total NO formation rate with the rate of formation calculated by numerical integration of the empirical overall reaction rates of NO and N2 formation. Therefore. Assuming that Reaction 2.4-1 is of primary importance. then passes a peak. as mentioned previously. it can be concluded that the prediction of prompt NO formation within the ame requires coupling of the NO kinetics to an actual hydrocarbon combustion mechanism. As the equivalence ratio increases. and nally decreases due to a de ciency in oxygen. d NO = k CH N 2. Hydrocarbon combustion mechanisms involve many steps and.4-1 2. indicating that the majority of the NO at the ame base is prompt NO formed by the CH reaction.

. June 23. 1997 .Ea pr 2 2 dt RT 2.4-8 c Fluent Inc.

2.4 Prompt NO

11

For C2 H4-air ames, kpr = 1:2 107RT=P a+1 Ea = 60 kcal mole where a is the oxygen reaction order, R is the universal gas constant, and P is pressure all in SI units. The rate of prompt NO formation is found to be of the rst order with respect to nitrogen and fuel concentration, but the oxygen reaction order, a, depends on experimental conditions. Rate for Most Equation 2.4-8 was tested against the experimental data obtained Hydrocarbon Fuels by Backmier et al. 21 for di erent mixture strengths and fuel types. The predicted results indicated that the model performance declined signi cantly under fuel-rich conditions and for higher hydrocarbon fuels. In order to reduce this error and predict the prompt NO adequately in all conditions, the De Soete model was modi ed using the available experimental data. A correction factor, f , was developed, which incorporates the e ect of fuel type, i.e., number of carbon atoms, and air fuel ratio for gaseous aliphatic hydrocarbons. Equation 2.4-8 now becomes

0 d NO = fk0 O a N FUEL exp ,Ea 2.4-9 2 pr 2 dt RT so that the source term due to prompt NO mechanism is Sprompt;NO = MNO d NO 2.4-10 dt

!

In the above equations,

f = 4:75 + 0:0819 n , 23:2 + 32 2 , 12:2

3

2.4-11

n is the number of carbon atoms per molecule for the hydrocarbon fuel, and is the equivalence ratio. The correction factor is a curve t for experimental data, valid for aliphatic alkane hydrocarbon fuels CnH2n+2 and for equivalence ratios between 0.6 and 1.6. For values outside the range, the appropriate limit should be used. Val0 0 ues of kpr ; Ea and are selected in accordance with reference 22 . Here the concept of equivalence ratio refers to an overall equivalence ratio for the ame, rather than any spatially varying quantity in the ow domain. In complex geometries with multiple burners this may lead to some uncertainty in the speci cation of . However, since

c Fluent Inc. June 23, 1997

12

Chapter 2 | Theory

the contribution of prompt NO to the total NO emission is often very small, results are not likely to be biased signi cantly. Oxygen Reaction Oxygen reaction order depends on ame conditions. According to Order De Soete 27 , oxygen reaction order is uniquely related to oxygen mole fraction in the ame:

XO2 4:1 10,3 4:1 10,3 XO2 1:11 10,2 1:11 10,2 XO2 0:03 XO2 0:03 2.4-12 FLUENT uses this relationship by default. Alternatively, you can enter an oxygen reaction order manually, based on ame temperature Tf :

1:0; a = ,3::95 , 0::9 ln XO2 ;; ,0 35 , 0 1 ln XO2 : 0;

8

8

a=

:

0; Tf 1500 C 0:5; 1500 C Tf 2000 C 1:0; Tf 2000 C

2.4-13

Here, the ame temperature is used as a yard stick because the oxygen reactivity, hence the oxygen reaction order, is known to increase with temperature. It is recommended that you use the default automatic calculation of oxygen reaction order.

2.5 Fuel NO

in liquid or solid fossil fuel can contribute to the total NO formed during the combustion process. This fuel nitrogen is a particularly important source of nitrogen oxide emissions for residual fuel oil and coal, which typically contain 0.3 2 nitrogen by weight. Studies have shown that most of the nitrogen in heavy fuel oils is in the form of heterocycles and it is thought that the nitrogen components of coal are similar 23 . It is believed that pyridine, quinoline, and amine type heterocyclic ring structures are of importance. Reaction Pathways The extent of conversion of fuel nitrogen to NO is dependent on the local combustion characteristics and the initial concentration of nitrogen-bound compounds. Fuel-bound nitrogen-containing compounds are released into the gas phase when the fuel droplets or particles are heated during the devolatilization stage. From the thermal decomposition of these compounds, aniline, pyridine, pyrroles,

c Fluent Inc. June 23, 1997

Fuel-Bound N2 It is well known that nitrogen-containing organic compounds present

2.5 Fuel NO

13

etc. in the reaction zone, radicals such as HCN, N, CN, and NH can be formed and converted to NO. The above free radicals i.e., secondary intermediate nitrogen compounds are subject to a double competitive reaction path. This chemical mechanism has been subject to several detailed investigations 24 . Although the route leading to fuel NO formation and destruction is still not completely understood, di erent investigators seem to agree on a simpli ed model:

NO

O2

Fuel Nitrogen

oxi

dat

ion

Nitrogen Intermediates

red

NO

uct

ion

N2

Recent investigations 31 have shown that hydrogen cyanide appears to be the principal product if fuel nitrogen is present in aromatic or cyclic form. However, when fuel nitrogen is present in the form of aliphatic amines, ammonia becomes the principal product of fuel nitrogen conversion. In the FLUENT NO module, sources of NO emission for gaseous, liquid and coal fuels are considered separately. The nitrogen-containing intermediates are grouped to be HCN only. Two transport equations 2.2-1 and 2.2-2 are solved. The source terms SHCN and SNO are to be determined next for di erent fuel types. Discussions to follow refer only to fuel NO sources for SNO . Contributions from thermal and prompt mechanisms have been discussed in previous sections.

**2.5.1 Fuel NO from Gaseous Fuels
**

The fuel NO mechanism for gaseous fuel follows the work by Smoot 25 and Lockwood 26 :

c Fluent Inc. June 23, 1997

HCN Consumption The HCN depletion rates from reactions 1 and 2 in the above mechanism are given by De Soete 27 as R1 = A1 xHCN xa 2 exp.0 1012 1 s 67000 cal mol 60000 cal mol 2.HCN + SHCN .HCN = source of HCN kg s m3 RCF = mean limiting reaction rate of fuel kg s m3 mNF = mass fraction of nitrogen in the fuel The mean limiting reaction rate of fuel RCF is calculated from the Magnussen model.2-1 can be rewritten in more detail as follows: SHCN = Spg.14 Chapter 2 | Theory O 1: oxi dat 2 ion NO Fuel Nitrogen HCN red uct 2: ion NO N2 The source terms in Equations 2. R2 T x A1 A2 E1 E2 = = = = = = = conversion rates of HCN 1 s instantaneous temperature K mole fractions 3.1 + SHCN .2 SNO = SNO.5-1 2.5-3 2.2-2 and 2. Thus this option is only available when the Magnussen model is used in the combustion calculation. 1997 . June 23.1 + SNO.HCN = RCF mNF MHCN =MN where Spg.5 1010 1 s 3.E1 =RT O R2 = A2 xHCN xNO exp.5-2 HCN Production The rate of release of HCN into the gas phase is equivalent to the Spg.E2 =RT where R1 .5-4 c Fluent Inc.2 rate of combustion of the fuel: 2.

2. Since mole fraction is related to mass fraction through molecular weights of the species Mi and the mixture Mm.5 Fuel NO 15 The oxygen reaction order a is calculated from Equation 2.4-12. Mm = Yi .

5-7 SNO.5-6 where SHCN . RT xi = Yi M M P i i HCN Sources in With these reaction rates.1 M NO = R1 MNO P RT HCN M SNO.R2 MHCN P RT 2.5-5 RT SHCN .R1 MHCN P 2.2 = consumption rates of HCN in reactions 1 and 2 respectively kg s m3 P = pressure Pa T = mean temperature K R = universal gas constant NO Sources in the NO is produced in reaction 1 but destroyed in reaction 2.1 = .5.SHCN .2 = . SHCN .2 M NO = .5-2 are evaluated as follows: M 2.5-1 are calculated as Equation SHCN .2 = SHCN .1 = .1. the fuel NO mechanism for liquid fuel is as follows: O 1: oxi dat 2 ion NO Fuel Nitrogen HCN red uct 2: ion NO N2 c Fluent Inc.5-8 RT HCN 2. the mass consumption rates of HCN the Transport which appear in Equation 2. The Transport Equation sources for Equation 2. June 23. 1997 .2 Fuel NO from Liquid Fuels Similar to gaseous fuel.R2 MNO P 2.

There is no reason to assume that N is equally distributed between the volatiles and the char.1 + SHCN .2 2. 2. The reaction pathway is described as follows: Char N 1: O 2 HCN 2: NO N2 NO 3: Char N2 Volatile N c Fluent Inc.5.1 . SNO.HCN = source of HCN kg s m3 Sf = rate of fuel release from the liquid droplets to the gas kg s mNF = mass fraction of nitrogen in the fuel V = cell volume m3 Other Sources Calculation of other sources SHCN .HCN + SHCN .2 are described previously. June 23. Coal Fuel NO The rst mechanism assumes that all char N converts to HCN which Scheme A 25 is then converted partially to NO 25 .2.1 + SNO.1 and SNO. 1997 .3 Fuel NO from Coal Nitrogen in Char For the coal it is assumed that fuel nitrogen is distributed between and in Volatiles the volatiles and the char.2 2.5-11 where Spl.5-9 SNO = SNO.16 Chapter 2 | Theory The source terms in the transport equations have a similar form too: SHCN = Spl.HCN = SF mNF MHCN =MN =V 2. SHCN . Two variations of fuel NO mechanisms for coal are included.5-10 HCN Production The rate of HCN production is equivalent to the rate of fuel release into the gas phase through droplet evaporation: Spl. hence we have allowed the fraction of N in the volatiles and the char to be speci ed separately.

1997 . Therefore.E3 =RT P NO 2.NO and the HCN production source Spvc.HCN + SHCN . But in general it is di cult to say which one outperforms the other.HCN need to be considered.3 2.2.2 are described previously. SHCN . SNO. The reaction pathway is described as follows: Char N 1: O 2 HCN 2: NO N2 NO 3: Char N2 Volatile N Which Scheme to The second mechanism tends to produce more NO emission than Use? the rst one.1 + SNO.3.5-13 Source contributions SHCN .5-12 SNO = SC.2 2.NO + SNO. The source terms for the transport equations are SHCN = Spvc.100 cal mol A3 = 230 mole atm m2 s BET T = mean temperature K The partial pressure P NO is calculated using the Dalton's law: PNO = xNO P The rate of NO consumption due to reaction 3 will then be c Fluent Inc.1 .2. only the heterogeneous reaction source SNO.5 Fuel NO 17 Coal Fuel NO The second mechanism assumes that all char N converts to NO Scheme B 26 directly 26 .1 + SHCN . the char NO source SC.5-14 where R3 = rate of NO reduction mole s m2 BET P NO = mean NO partial pressure atm E3 = 34. NO Reduction on The heterogeneous reaction of NO reduction on the char surface has Char Surface been modeled according to reference 28 : R3 = A3 exp. June 23.1 and SNO.2 + SNO.

HCN : Spvc. June 23. Coal Fuel NO With the rst scheme.HCN and char contribution SC.HCN is a combination of volatile contribution SV.3 = NO consumption kg m3 s `BET' Surface The heterogeneous reaction involving char is mainly an adsorpArea? tion process whose rate is directly proportional to the pore surface area. Scheme A 25 Thus.000 to 2 million square meters per kilogram. Emmett and Teller 29 . The pore surface area is also known as the `BET surface area' due to the researchers who pioneered the adsorption theory Brunauer. the pore BET surface areas range from 100.HCN + SC.5-16 c Fluent Inc.18 Chapter 2 | Theory SNO.000 m2 kg which is used as the default in FLUENT. all char-bound nitrogen converts to HCN. the BET area is typically 25. 1997 .3 = ABET csMNO R3 =1000 where ABET = BET surface area m2 kg cs = concentration of particles kg m3 SNO.NO = 0 where Sc = char burnout rate kg s mNC = mass fraction of nitrogen in char V = cell volume m3 2.HCN = SV. depending on the microscopic structure. For coal.HCN = SV MNV MHCN =MN =V = source of volatiles originating from the coal particles into the gas phase kg s mNV = mass fraction of nitrogen in the volatiles V = cell volume m3 Calculation of sources related to char-bound nitrogen depends on the fuel NO scheme selection.HCN HCN from The source of HCN from the volatiles is related to the rate of volatile Volatiles release: SV.5-15 2. The overall source of HCN Spvc. For commercial adsorbents.HCN = ScmNC MHCN =MN =V SC. where SV SC.

The PDF method described here applies to the NO transport equations only. if time-averaged composition and temperature are employed in any model to predict the mean NO formation rate.6 The Role of Turbulent Fluctuation in NO Formation Extension to The kinetic mechanisms of NO formation and destruction deTurbulent Flows scribed in the preceding sections have all been obtained from laboratory experiments using either a laminar premixed ame or shocktube studies where molecular di usion conditions are well de ned. The relationships among NO formation rate.2. mainly as a desorption product from oxidized char nitrogen atom. Temperature and composition uctuations must be taken into account by considering the probability density functions which describe the time variation. To calculate NO concentration.6 The Role of Turbulent Fluctuation in NO Formation 19 Coal Fuel NO According to Lockwood 26 . velocity. Hence. however. and species concentrations. please see Chapter 7 of the FLUENT User's Guide. The turbulent mixing process results in temporal uctuations in temperature and species concentration which will in uence the characteristics of the ame. signi cant errors will result. 1997 .HCN = 0 SC. a time-averaged NO formation rate must be computed at each point in the domain using the averaged ow. Methods of modeling the mean turbulent reaction rate can be based on either moment methods 34 or probability density function PDF techniques 35 . the char nitrogen is released to the gas Scheme B 26 phase as NO directly.1 The Turbulence-Chemistry Interaction Model In turbulent combustion calculations FLUENT solves the densityweighted time-averaged Navier-Stokes equations for temperature. For details of combustion models.5-18 2. ! c Fluent Inc.6. If this approach is followed. temperature. the ow is highly turbulent. June 23. then SC.eld information.NO = ScmNC MNO =MN =V 2. The preceding combustion simulation can use either the generalized nite rate chemistry model by Magnussen and Hjertager or the mixture fraction PDF model.5-17 2. In any practical combustion system. 2. FLUENT uses the PDF approach. and species concentration are highly nonlinear.

Equation 2. : : :dV1dV2 : : : Z 2.g. The mean values of the independent variables needed for the PDF construction are obtained from the solution of the transport equations. Hence we have S NO = SNO V1 P1V1dV1 or. S NO = Z Z Z 2.. V2. it is further assumed that the c Fluent Inc. For this reason the turbulence treatment employed in the FLUENT NO module allows description of the reacting mixture by a one. V2dV1dV2 Independence where S NO is the mean turbulent rate of production of NO. for two variables. Equation 2..6-2 2.e. for example. V2 are the PDF's of the variables V1 and or V2 . more than one factor i. For example. The variances are computed algebraically or from user input. Mean Reaction The PDF is used for weighting against the instantaneous rates of Rate Used in production of NO e.6-3 SNO V1. V2. : : :P V1. In previous studies 37 . a single-variable PDF in terms of a normalized temperature was used to predict the NO emission in a cylindrical furnace. Of course. V2.3-17.or two-variable system. The prompt NO concentration depends critically on the mean concentration of CH radicals and on the temperature of the ame. Typically. General Expression The mean turbulent reaction rate w can be described in terms of the for Mean Reaction instantaneous rate w and a single or joint PDF of various variables. 1997 . and P1V1 and P V1.3-17 and subsequent integration FLUENT over suitable ranges to obtain the mean turbulent reaction rate. P is the probability density function PDF.6-1 where V1. the same treatment applies for the HCN source terms. Statistical In the case of the two-variable PDF. Rate In general. June 23. the temperature a ects NO concentration. SNO is the instantaneous rate of production given by. V2. P V1. w = wV1.20 Chapter 2 | Theory The PDF Approach The PDF method has proven very useful in the theoretical descrip- tion of turbulent ow 36 .: : : are temperature and or the various species concentrations present. however. thermal NO depends critically on both the concentration of the O radicals and the temperature.

V2 can be expressed as P V1. Thus. 0 V 1. In the NO module interface. m. 1 2 ! 2. m . 38 .1 V . 1 2 2. c Fluent Inc. and its variance. It represents the intensity of uctuation. is the Gamma function. eld variables such as temperature must be normalized. the mean value of the quantity in question. m1 .1 1 . m 0. s is referred to as the SD PARAMETER. m . The variance. If the variance equation has not been solved in the combusting ow model. The requirement 0 shows that 2 m1 . and depend on m.6-8 where s is a coe cient between 0 and 1. V2 = P1V1P2V2 beta function is 2. m m1 . P V = . In other words. 1997 . V . m is the upper limit of the variance 2 . 2 : .6-5 where .6 The Role of Turbulent Fluctuation in NO Formation 21 variables V1 and V2 are statistically independent so that P V1.1 dV 2. With the mean value m known.1 1 . m2 2.11 . it is plausible to assume that 2 = sm .6-6 ! = 1 . or 2 based on an approximate form of the variance transport equation.1 = R = m m1 . . can be computed with a transport equation during the combustion calculation stage. 2 . For the beta-PDF. one of two methods for variance estimation can be used: an empirical formula for 2 based on the mean value m.6-4 Beta PDF P1 and P2 are assumed to be two-moment beta functions as approAssumed priate for combustion calculations 37. V .6-7 Calculation Methods for 2 Mean-Value-Based Method for 2 The beta function requires that the independent variable V assume values between 0 and 1.2. June 23. The equation for the V . V . Therefore. + V .

6-2 is also applied in the NO model.e. is more accurate than the mean-value-based approach. a single PDF in temperature or a joint PDF in temperature and O2 concentration may be employed.7.6-3 is employed for the NO model calculations. In the case of a single-mixture-fraction combustion model. although still approximate.6-10 The term in the brackets is the dissipation rate of the independent variable. Assuming equal production and dissipation of variance. The NO routine package is written so that the variables V1 and V2 can be selected depending on the type of NO formation in question. For example.6-3 must be integrated at every node and at every iteration. A larger number of points yields a more accurate calculation of the PDF function. In the case of a two-mixture-fraction combustion model. 1997 . Equation 2.0. 2. in thermal NO formation.6-9 where the constants t .86. and 2. when the PDF in mixture fraction option is not used Equation 2. If the mixture fraction PDF model has been used in the basic combustion calculation then a PDF in mixture fraction may also be taken. In all other cases i. Cg and Cd take the values 0. a single PDF in mixture fraction Equation 2. but takes longer to compute.6-10 is used for the automatic calculation c Fluent Inc. one gets 2 = t k Cg @m Cd @xi !2 2 ! ! ! 3 t k Cg 4 @m 2 + @m 2 + @m 2 5 = Cd @x @y @z 2. This method. The number of points of the beta function integral is speci ed by the user.6-9 has already been solved for in the combusting ow calculation and the known mixture fraction variance eld is employed in the NO calculation. For the PDF in mixture fraction option. Solution Method Equation 2. and is thus recommended. June 23. respectively. a joint PDF in the two mixture fractions Equation 2. Single or joint mixture fraction PDF's are employed depending on the PDF model type used for the combusting ow calculation. and also depending on the type of combusting ow model used. Cd @xi @xi t @xi @xi k Transport Equation @t 2 2..22 2 Chapter 2 | Theory from an A transport equation for the variance 2 can be derived: Approximate Form ! ! of Variance @ 2 + @ ui 2 = @ t @ 2 + Cg t @m 2 .6-2 or 2.

For the PDF in mixture fraction option the limits of the integrations in Equation 2.2.6-2 or 2.6-3 are determined from the values stored in the look-up tables. c Fluent Inc. June 23. In all other cases the integration limits are determined from the minimum and maximum values of the independent variable in the combustion solution. 1997 .6 The Role of Turbulent Fluctuation in NO Formation 23 option of the variance of the independent variables.

24 Chapter 2 | Theory c Fluent Inc. June 23. 1997 .

5. It follows that the most e cient way to use the NO module is as a postprocessor to the main combustion calculation. deselect all variables except species NO and. if convergence cannot be obtained. 2.0 is suggested. NO chemistry has negligible in uence on the predicted ow eld. 8.1 General Procedure Decoupled Analysis NO concentrations generated in combustion systems are generally low. HCN. A value of 0. Use the appropriate commands in the NOX-PARAMETERS menu to set parameters for the NO submodels.Chapter 3. Start the standard version of FLUENT. As a result. if the fuel NO submodel is activated.8 to 1. nitrogen. 7. although lower values may be required for certain problems. oxygen. and major combustion product concentrations. The recommended procedure is as follows: 1. 3. Using the FLUENT NO Module 3. and water species. if appropriate underrelaxation. That is. Save the case and data les. Allocate memory see Section 3. try a lower underrelaxation value. 6.2 and read in your case and data les. Use the Underrelaxation panel to set a suitable value for the NO and HCN. temperature. . Use the MODEL-SELECTION command to activate the desired NO submodels. Enter the EXPERT USER-SUBROUTINES menu and install the NO routines. Calculate your combustion problem using FLUENT in the normal way. Use the SPECIES-DEFINITIONS command to de ne the fuel. In the Select Equations panel. which contains the NO routines. 4.

user-de ned scalars. you must allocate memory for at least 2 user-de ned scalars and 9 user-de ned functions.6. and 6. Once you have allocated memory and read in the case and data les. Calculate with the Fluid Phase Calculation panel or the CALC-1 text command in the usual way. and userde ned functions. Review results with alphanumerics and or graphics tools in the usual way. NO Module and You should pay special attention if you also use the user-de nedUser Routines subroutines option. each of which is a tutorial. For a detailed illustration of the problem-solving procedure. enter the EXPERT USER-SUBROUTINES menu and select the INSTALL-NOX command: EXPERT . you must allocate memory and read in a case and data le. and to ensure that the NO concentration eld is no longer evolving.8 . General information pertinent to the setting up of problems and display of results is given below. in the USER-DEFINED-FUNCTIONS menu. if desired. 12. Save a new set of case and data les.26 Chapter 3 | Using the FLUENT NO Module 9. Decrease the residual sum criterion in the SOLUTIONPARAMETERS table. 1997 .2 Activating the NO Model Prior to activating the NO model. Request a su cient number of iterations to reduce the NO species residual to below 1:0 10.!INSTALL-NOX c Fluent Inc. see Chapters 4. Since the NO package uses many of the standard user routines. 5. 10. It is recommended that you set the MINIMUM RESIDUAL SUM to 1 10. To use the NO subroutines. 3. Do not mix the NO les with the standard user routine les. such as NO production rate. Calculate the special NO postprocessing functions. 11. species. be sure to make a separate area for the NO source les. Use the Allocate Memory panel or the ALLOCATE-MEMORY text command to set aside memory for the required number of cells. June 23.! USER-SUBROUTINES ! .

the NOX-PARAMETERS command will appear in the USER-SUBROUTINES menu. June 23. If the case le that you read in was created by a previous version of the NO model.INSTALL NOX MODEL ? L..! c Fluent Inc..Y OR N ++DEFAULT-YES++ Y *.3 De ning Species The SPECIES-DEFINITIONS command allows you to de ne the fuel.. and oxygen species for the NO rate model.XX PLEASE REDEFINE NOx MODEL PARAMETERS DATA MAY HAVE BEEN CREATED WITH NOx MODEL V1.3 De ning Species USER-SUBROUTINESINSTALL-NOX L. 1997 . *- 27 Reading in Files Generated by Older Versions of the NO Model ******- Once the NO model is successfully installed. EXPERT .. FLUENT will give you the option to retain or discard the existing NO eld: WARNING ! CASE FILE MAY HAVE BEEN CREATED WITH NOx MODEL V1. You can also de ne the water species..NOx VERSION 2.1 FOR FLUENT V4. you must rede ne the NO parameters. which is used in postprocessing to calculate the NO and HCN concentrations on a dry basis.INSTALLING SCALAR ARRAYS. *.3..! NOX-PARAMETERS .! USER-SUBROUTINES SPECIES-DEFINITIONS .INSTALLING POST-PROCESSING FUNCTIONS. nitrogen.XX RETAIN EXISTING NOx FIELD ? Y OR N ++DEFAULT-NO++ 3. If the data le was created by a previous version.4x INSTALLATION COMPLETED . **.

! NOX-PARAMETERSMS NOX MODEL SELECTION NO THERMAL NOX MODEL NO PROMPT NOX MODEL NO GASEOUS FUEL NOX NO LIQUID SPRAY FUEL NOX NO COAL FUEL NOX NO NOX-TURBULENCE INTERACTION ACTION TOP.CH4 SPECIES-SELECTIONH2O N2 O2 QUIT 3. SPECIES-SELECTIONCH4 *.! USER-SUBROUTINES MODEL-SELECTION .! NOX-PARAMETERS . 1997 .CH4 SPECIES-SELECTIONO2 L.IS THERE A WATER SPECIES PRESENT ? L.DONE.FUEL SPECIES DEFAULT .QUIT.CH4 Chapter 3 | Using the FLUENT NO Module COMMANDS AVAILABLE FROM SPECIES-SELECTION: CH4 CO2 H2O HELP ENTER HELP COMMAND FOR MORE INFORMATION. June 23.Y OR N ++DEFAULT-YES++ Y *. EXPERT .NITROGEN SPECIES DEFAULT .WATER SPECIES DEFAULT .4 Selecting the NO Submodels The MODEL-SELECTION command allows you to select the submodels to be used in the calculation of the NO and HCN concentrations.28 NOX-PARAMETERSSPECIES *.CH4 SPECIES-SELECTIONN2 *.REFRESH c Fluent Inc.OXYGEN SPECIES DEFAULT .

prompt. and 2. LIQUID SPRAY FUEL NOX.3. 3.1 and 2.5 Setting Parameters for the NO Submodels Parameters for each of the NO submodels can be set in the NOXPARAMETERS menu. prompt.Y OR N ++DEFAULT-NO++ Y .! USER-SUBROUTINES THERMAL-NOX-PARAMETERS NOX-PARAMETERSTHERMAL L. 2.1 Thermal NO Parameters The NO routines employ two methods for calculation of thermal NO as described in Sections 2.3. Mean NO formation rates will be computed directly from mean concentrations and temperature in the ow eld.! c Fluent Inc.6. or COAL FUEL NOX at a time. or fuel NO in accordance with the chemical kinetic models described in Sections 2. PROMPT NOX MODEL. 1997 . with the following Model Selection restrictions: You can activate only one of the fuel NO models GASEOUS FUEL NOX. Restrictions on Any combination of these models can be used. taking into account turbulent uctuations as described in Section 2. LIQUID SPRAY FUEL NOX or COAL FUEL NOX should only be selected when liquid fuel or coal is involved in the combustion calculation. June 23.3.USE PARTIAL EQUILIBRIUM O MODEL? L. You may choose either the equilibrium model or the partial equilibrium model with the THERMAL-NOX-PARAMETERS command: EXPERT . Selection of NOX-TURBULENCE INTERACTION will compute the speci ed NO formation thermal.! NOX-PARAMETERS .5 Setting Parameters for the NO Submodels 29 Selection of THERMAL NOX MODEL. and or fuel.2. or one of the 3 FUEL NOX models will activate the calculation of thermal.4.3. 3.5.5. GASEOUS FUEL NOX is not available with the PDF combustion model.

you will be prompted for the oxygen reaction order. FLUENT will use Equations 2.78 FUEL AIR EQUIVALENCE RATIO DIM 1 FUEL CARBON NUMBER YES AUTOMATIC CALCULATION OF OXYGEN REACTION ORDER D ACTION TOP.5-10 to predict NO formation for a liquid fuel. If you turn o the automatic calculation.4-12.2 Prompt NO Parameters Chapter 3 | Using the FLUENT NO Module Prompt NO formation is predicted using Equations 2. It is important to set the correct mass fraction of nitrogen in the fuel kg nitrogen per kg fuel using the FUEL-NOX-PARAMETERS command: EXPERT . If you select automatic calculation of the oxygen reaction order the default.REFRESH Equivalence Ratio The equivalence ratio is de ned as actual fuel-air ratio Equivalence Ratio = stoichiometric fuel-air ratio Oxygen Reaction Oxygen reaction order is also a model input.5-2 to predict NO formation 3. EXPERT .! USER-SUBROUTINES PROMPT-NOX-PARAMETERS . and Equations 2.4-9 and 2. June 23.DONE.! NOX-PARAMETERS .5. FLUENT will calculate the oxygen reaction order using the DeSoete model Equation 2.3 Gaseous and Liquid Fuel NO Parameters for a gaseous fuel. Should you decide to specify the oxygen reaction order yourself.4-11 on page 11. 1997 .5-9 and 2.5-1 and 2.30 3. It is recommended that you use the automatic calculation option. The appropriate value Order to use will depend on combustion conditions in the system under ! investigation.! NOX-PARAMETERSPROMPT PROMPT NOX MODEL 0.! c Fluent Inc.QUIT. You should ensure that the correct values of carbon number number of carbon atoms per fuel molecule and equivalence ratio are entered using the PROMPT-NOX-PARAMETERS command.! NOX-PARAMETERS . Equation 2.! USER-SUBROUTINES FUEL-NOX-PARAMETERS .5.4-13 suggests suitable values.

DONE.5.3 for gaseous and liquid fuels. The BET internal pore surface area see page 18 for details of the particles should also be entered.REFRESH 31 If you select automatic calculation of the oxygen reaction order the default. FLUENT will use the oxygen reaction order calculated from the DeSoete model Equation 2. June 23.0000E+00 NITROGEN MASS FRACTION IN VOLATILES DIM 0.! NOX-PARAMETERS . Finally. 1997 . producing a lower nal NO concentration.QUIT. If you enter YES to convert N directly to NO.! USER-SUBROUTINES FUEL-NOX-PARAMETERS . more NO will be generated. you will be prompted for the oxygen reaction order. EXPERT . see Equation 2. Next. for the reaction rate of HCN with O2 to form NO.0000E+00 NITROGEN MASS FRACTION IN CHAR DIM 2.4-13 for suggested values. It is not clear which is preferable in the general case.5-12 and 2. but results from the two methods usually bracket the experimental data. the HCN that is generated will be only partially converted to NO.5 Turbulence Parameters If NOX-TURBULENCE INTERACTION is enabled in the NOX MODEL SELECTION table. then it is important that the correct turbulence model parameters are set using the NOX-PDF-PARAMETERS command: c Fluent Inc. If you choose not to. FLUENT will use Equations 2. the option for automatic calculation of the oxygen reaction order is the same as that described above in Section 3.REFRESH 3.0000E+00 NITROGEN MASS FRACTION IN FUEL DIM YES AUTOMATIC CALCULATION OF OXYGEN REACTION ORDER ACTION TOP.4 Coal Fuel NO Parameters For coal fuel. It is recommended that you use the automatic calculation option.5-13 to predict NO formation. You must use the FUEL-NOX-PARAMETERS command to specify the mass fraction of nitrogen in the volatiles and in the char.5.3. 3. If you enter NO. If you turn o the automatic calculation.QUIT.5 Setting Parameters for the NO Submodels FUEL NOX MODEL 0.5000E+04 BET SURFACE AREA OF CHAR PARTICLES M2 KG NO CHAR NITROGEN CONVERTED DIRECTLY TO NO ELSE TO HCN YES AUTOMATIC CALCULATION OF OXYGEN REACTION ORDER ACTION TOP.5. there is an option to convert the char N to either NO or HCN.DONE.4-12.! FUEL NOX MODEL 0.

and species concentrations are taken from the PDF look-up table created by prePDF as a function of mixture fraction. After the instantaneous NO rates have been calculated at each cell they are convoluted with the mixture fraction PDF to yield the mean rates in turbulent ow. you can also consider using the PDF in mixture fraction option. the instantaneous temperatures. but prompt NO also contributes. June 23. Similarly. it is recommended that you perform the calculations with the single PDF in temperature or with the joint PDF in temperature and oxygen. 1997 .1 = PDF IN FUEL AND TEMPERATURE *. if your model involves an oxygen-rich gas air ame in which NO formation is primarily due to thermal NO.32 Chapter 3 | Using the FLUENT NO Module EXPERT .2 = PDF IN FUEL AND OXYGEN *. The beta PDF in mixture fraction is calculated from the values of mean mixture fraction and variance at each cell.! USER-SUBROUTINES NOX-PDF-PARAMETERS . For coal air or oil air ames in which fuel and thermal NO are signi cant.SELECT THE PDF TYPE *. density. as shown above. c Fluent Inc. For example. If the PDF in mixture fraction option is used.! NOX-PARAMETERSNOX-PDF *.3 = PDF IN TEMPERATURE AND OXYGEN *. You may nd it useful to calculate a solution with each of these two PDF methods and compare the results.0 = PDF IN TEMPERATURE ONLY *. The most computationally e cient option for all NO mechanisms is a single PDF in temperature.PDF TYPE I. for a fuel-rich gas air ame in which thermal and prompt NO contribute fairly equally you can perform the calculations with the single PDF in temperature or with the joint PDF in temperature and fuel. you can perform the calculations with the temperature PDF or with the joint PDF in temperature and fuel. The PDF in mixture fraction option is available only if you are using the mixture fraction PDF combustion model to model the reacting system. More accurate predictions should be possible if you use one of the joint PDF's. If you are using the mixture fraction PDF combustion model in any of these cases.4 = PDF IN MIXTURE FRACTION I.! NOX-PARAMETERS .++DEFAULT 0++ PDF Selection Five options are available for the PDF model.

1997 . the following prompt Nonadiabatic will appear after you select the PDF type: Calculations ******II4 LLSELECT THE 0 = PDF 1 = PDF 2 = PDF 3 = PDF 4 = PDF PDF TYPE ++DEFAULT PDF TYPE IN TEMPERATURE ONLY IN FUEL AND TEMPERATURE IN FUEL AND OXYGEN IN TEMPERATURE AND OXYGEN IN MIXTURE FRACTION 0++ USE HOTTEST TEMPERATURE CURVE? Y OR N ++DEFAULT-NO++ The default NO means that the local cell enthalpy is used to calculate the instantaneous temperature used in the NO rate calculation. The result of this calculation will be the maximum possible NO production that can be calculated through the convolution with the mixture fraction PDF. the instantaneous temperatures are calculated in terms of the lowest heat loss or highest heat gain in that part of the domain. June 23. By comparing the default results with those generated using the hottest curve option.5 Setting Parameters for the NO Submodels 33 PDF in Mixture If you choose the PDF in mixture fraction option 4 and you are usFraction Inputs for ing the nonadiabatic PDF combustion model. In the equations in Section 7. If you input YES. Number of Beta For all PDF types. you can determine how sensitive the NO calculation is to the local enthalpy variation when the uctuations are signi cant.3. you will be prompted to specify the number of Points points at which the beta-function integral is evaluated: ******II3 IISELECT THE 0 = PDF 1 = PDF 2 = PDF 3 = PDF 4 = PDF PDF TYPE ++DEFAULT PDF TYPE IN TEMPERATURE ONLY IN FUEL AND TEMPERATURE IN FUEL AND OXYGEN IN TEMPERATURE AND OXYGEN IN MIXTURE FRACTION 0++ NUMBER OF BETA PDF POINTS ++DEFAULT 20++ c Fluent Inc. the heat loss gain is h. This option should be used in most cases. then in the part of the domain where the turbulent uctuations are signi cant.2 of the FLUENT User's Guide.

for low-velocity burners 0. For the PDF in mixture fraction.34 Chapter 3 | Using the FLUENT NO Module Increasing the number of points will increase the accuracy of the calculation of the PDF averaged rates. The s Parameter For all PDF types except the PDF in mixture fraction. If you do not use the automatic calculation for variance. FUEL-S-PARAMETER: s parameter for normalized fuel mass fraction dimensionless. If you accept the automatic calculation. Variance of normalized temperature dimens parameter for normalized temperature dimensionless. For most practical combustion systems a value of 0. Equation 2. However. nine special variables are prede ned in FLUENT for postprocessing. They are USER-DEFINED-FUNCTIONS with the following descriptions: 1. c Fluent Inc. you can choose whether or not the variance is calculated automatically. 3. 4. but it will also slow down the iterations.6-10 is used for the automatic calculation. VARIANCE-FUEL: Variance of normalized fuel mass fraction dimensionless. the known mixture fraction variance eld is used for the NO calculation.6 Postprocessing In addition to the mass fractions of NO and HCN.6 might be more appropriate.6-8 may be entered as a constant. you will be asked to enter the s parameter. VARIANCE-TEMP: sionless.0000E+00++ The s parameter Equation 2.3 FOR VARIANCE PARAMETER ALLOW AUTOMATIC CALCULATION? Y OR N ++DEFAULT-NO++ ENTER SD PARAMETER UNITS= DIM ++DEFAULT 0. 1997 TEMP-S-PARAMETER: . *LLN RR0. June 23. it is recommended that you use the automatic calculation of variances for better results. no further inputs are required. 2. 3.3 is typical.

9.PRODUCTION-RATE-NO *. PPM-HCN-DRY: HCN concentration on a dry basis. 1997 . Calculating the Once the NO calculation is complete. 7. Note that if no water species has been de ned with the SPECIESDEFINITIONS command.! POST-PROCESSING . i. PPM-NO-DRY and PPM-HCN-DRY will be calculated on the basis of the overall volumetric ow rate. PRODUCTION-RATE-NO: NO production rate kg m3 s. i. with water vapor subtracted from the mixture parts per million by volume.TEMP-S-PARAMETER *. CALCULATE-FUNCTIONALL *. TOTAL SYSTEM VOLUME M CUBE 0. VARIANCE-O2: 35 Variance of normalized oxygen mass fraction dimensionless. with water vapor subtracted from the mixture parts per million by volume.VARIANCE-O2 *....! USER-SUBROUTINES CALCULATE-FUNCTIONS ! . 8..3.e.PPM-HCN-DRY c Fluent Inc..! VARIANCE-FUEL O2-S-PARAMETER PPM-HCN-DRY HELP COMMANDS AVAILABLE FROM CALCULATE-FUNCTION: VARIANCE-TEMP TEMP-S-PARAMETER FUEL-S-PARAMETER VARIANCE-O2 PRODUCTION-RATE-NO PPM-NO-DRY ALL QUIT ENTER HELP COMMAND FOR MORE INFORMATION.110E-03 *.O2-S-PARAMETER *.VARIANCE-FUEL *.PPM-NO-DRY *.VARIANCE-TEMP *.456E-01 TOTAL NOX PRODUCTION RATE IN SYSTEM KG S 0.e. June 23. PPM-NO-DRY: NO concentration on a dry basis.6 Postprocessing 5. 6. you can use the CALCULATEPostprocessing FUNCTIONS command to calculate one or more of the available funcFunctions tions: EXPERT . O2-S-PARAMETER: s parameter for normalized oxygen mass fraction dimensionless.PRODUCTION RATE CALCULATION COMPLETE.FUEL-S-PARAMETER *.

The steps you should follow to use the solver-monitoring option are as follows: 1. and for large problems. select the User.. using the Fluid Phase Calculation panel or the CALC-1 command.5 is selected for monitoring. Before you activate the MONITOR SOLVER option. FLUENT will keep printing more and more information on the screen. and then choose the desired function from the lower list. and PDF shapes. Request one iteration. In the following example. June 23. Enable the MONITOR SOLVER option in the EXPERT SOLUTIONPARAMETERS table. category in the upper variable-selection drop-down list. 3. select the desired function in the Functions for VARIABLE-SELECTION XTENDED-XOPTIONS menu. be sure to use DISPLAY-LIMITS in the EXPERT menu to restrict the display range to one or two cells. a single cell 15.36 Chapter 3 | Using the FLUENT NO Module Selecting the To display one of the 9 postprocessing functions using the VIEW-ALPHA Postprocessing or VIEW-GRAPHICS commands. additional information can be displayed at each iteration of the solution process. 1997 . ! c Fluent Inc. Use DISPLAY-LIMITS to limit the display to 1 or 2 cells. this may take a substantial amount of time. This includes NO and HCN production and depletion rates. Otherwise. 2. To display a funcDisplay tion using the GUI panels. 3. variance parameters..7 Monitoring the Solver If you enable the MONITOR SOLVER option in the EXPERT SOLUTIONPARAMETERS table.

QUIT.REFRESH Finally.DONE.3. June 23.0000E-06 SET MINIMUM RESIDUAL SUM DIM 1.7 Monitoring the Solver *MAIN*EXP EXPERTDISPLAY-LIMITS DISPLAY LIMITS FOR VIEW-ALPHA LIST-CELLS 15 FIRST I-VALUE 15 LAST I-VALUE 5 FIRST J-VALUE 5 LAST J-VALUE 3 NUMBER OF SIGNIFICANT FIGURES 2-6 D ACTION TOP. 1997 . enable the monitoring feature in the SOLUTION-PARAMETERS table: EXPERTSP SOLUTION PARAMETERS YES MONITOR SOLVER NO ALLOW PATCHING OF BOUNDARY VALUES YES CONVERGENCE-DIVERGENCE CHECK ON 1. request a single iteration.DONE.QUIT.0000E-06 SET MINIMUM ENTHALPY RESIDUAL DIM YES NORMALIZE RESIDUALS YES CONTINUITY CHECK NO ENABLE HIGHER ORDER SCHEME NO ENABLE LINEAR INTERPOLATION FOR PRESSURE NO VISCOSITY WEIGHTED VELOCITY INTERPOLATION NO ENABLE SIMPLEC METHOD DEFAULT IS SIMPLE NO ENABLE RNG K-EPSILON MODEL NO ENABLE REYNOLDS STRESS MODEL NO ENABLE FIX VARIABLE OPTION NO ENABLE VISCOUS DISSIPATION NO SET PRESSURE REFERENCE LOCATION D ACTION TOP. c Fluent Inc.REFRESH 37 Then.

193E+04 0.852E-01 **.110E-03 0..466E-09 2 0..656E-06 5 0.236E+04 0.166E-01 **...I1 F O T P R 1 0.852E-01 0..758E-04 0.363E-04 0..179E+04 0.983E+00 **A B VAR2 0...151E+04 0.250E+04 0.113E+00 ***- c Fluent Inc.191E-06 0.834E-08 3 0.191E-06 0...841E-04 0. 1997 .******** NO INFO REPORT AT CELL************* I= 15 J= 5 K= 1 **T-BAR F-BAR O-BAR 0..852E-01 0.983E+00 0.191E-06 0.....191E-06 0...136E+04 0.852E-01 0.335E-02 9 0.222E+04 0.848E-04 0.852E-01 0.....NORMALIZED RESIDUALS.434E-04 7 0.191E-06 0.478E-05 6 0..191E-06 0...191E-06 0.PDF ---------------------------------------------------*.852E-01 0.FLUID PHASE CALCULATION .122E+04 0.852E-01 0.172E-03 0.207E-03 0.852E-01 0..115E+00 *TOTAL PRODUCTION RATE = 0. June 23..191E-06 0.165E-01 0..109E-03 0.191E-06 0.191E-06 0.874E-07 4 0....38 Chapter 3 | Using the FLUENT NO Module *......218E-01 10 0. NITER P U V E D H SCALARS **..852E-01 0.208E+04 0.248E+04 0..202E-03 0...414E-03 8 0.******** TURBULENT MODEL PRODUCTION RATES **V_BAR 0.191E-06 0..852E-01 0.165E+04 0.993E-02 0..852E-01 0...

852E-01 0.248E+04 0.852E-01 0.151E+04 0.********* NO REPORT ENDS********************* SCALAR NO.191E-06 0.191E-06 0.363E-04 -0.595E-01 6 0.208E+04 0.191E-06 0.191E-06 0.191E-06 0.852E-01 0. 5.595E-01 3 0. 1 **.852E-01 39 c Fluent Inc.852E-01 0.128E+00 *TOTAL DEPLETION RATE = -0.816E-01 10 0.172E-03 0.852E-01 0.******** HCN INFO REPORT AT CELL************* I= 15 J= 5 K= 1 **T-BAR F-BAR O-BAR 0.165E-01 -0.595E-01 4 0.852E-01 0.595E-01 5 0.250E+04 0.222E+04 0.122E+04 0.PDF ---------------------------------------------------*.610E-01 8 0.758E-04 -0.110E-03 -0.983E+00 **A B VAR2 0.179E+04 0.127E+00 **.109E-03 -0. 1997 . 5MAXIMUM RESIDUAL = 2.983E+00 -0.202E-03 -0.595E-01 2 0.657E-01 9 0. June 23.166E-01 **.852E-01 0.******** TURBULENT MODEL DEPLETION RATES **V_BAR 0.852E-01 0.841E-04 -0.136E+04 0.852E-01 0.236E+04 0.191E-06 0.191E-06 0.993E-02 0.165E+04 0.207E-03 -0.848E-04 -0.191E-06 0.598E-01 7 0.3.852E-01 0.193E+04 0.191E-06 0.191E-06 0.191E-06 0.716E-04 AT 16.7 Monitoring the Solver *.I1 F O T P R 1 0.

191E-06 0.852E-01 0.191E-06 0.191E-06 0.363E-04 0.852E-01 0.PDF ---------------------------------------------------*.276E-02 10 0.208E+04 0.276E-02 *TOTAL PRODUCTION RATE = 0.276E-02 6 0.276E-02 5 0.852E-01 0.I1 F O T P R 1 0.191E-06 0.166E-01 *- c Fluent Inc.983E+00 0.110E-03 0.852E-01 0.841E-04 0.193E+04 0.758E-04 0.179E+04 0.852E-01 0.165E-01 0.276E-02 7 0.******** TURBULENT MODEL PRODUCTION RATES **V_BAR 0.191E-06 0.852E-01 0. 1997 .852E-01 0.993E-02 0.276E-02 4 0.191E-06 0.191E-06 0.172E-03 0.40 Chapter 3 | Using the FLUENT NO Module **.207E-03 0.165E+04 0.276E-02 3 0.276E-02 9 0. June 23.276E-02 8 0.852E-01 0.276E-02 ****.******** TURBULENT MODEL DEPLETION RATES **V_BAR 0.191E-06 0.166E-01 **.151E+04 0.202E-03 0.109E-03 0.852E-01 0.983E+00 **A B VAR2 0.250E+04 0.122E+04 0.172E-03 0.993E-02 0.191E-06 0.136E+04 0.276E-02 2 0.222E+04 0.191E-06 0.848E-04 0.852E-01 0.236E+04 0.983E+00 **A B VAR2 0.

191E-06 0.191E-06 0.096E-05 AT 12. temperature.129E-02 0. fuel mass fraction and oxygen mass fraction T-BAR.852E-01 0. VAR2.788E-06 0.944E-07 0.694E-08 0.841E-04 -0.********* HCN REPORT ENDS********************* SCALAR NO. Thus.848E-04 -0.201E-04 0.3. 1997 the PDF value temperature K . the mean value of the random variable used in the PDF is reported rst.9E-07F-M.852E-01 0. B.6-3.0E-06 4.222E+04 0.191E-06 0.852E-01 0. so fuel and oxygen mass fractions are constant.714E-04 0. In this example. but temperature is changing.109E-03 -0.852E-01 0. Then. 6MAXIMUM RESIDUAL = 2.852E-01 0. 1 261 6.7 Monitoring the Solver *.213E-03 0. two such tables are reported.165E+04 0.250E+04 0. P T c Fluent Inc.852E-01 0.457E-05 0. T.191E-06 0.555E-03 0. The beta-PDF parameters . the random variable V BAR is normalized temperature.6E-06 1. PDF value Equation 2.236E+04 0. They are labeled as F.191E-06 0.852E-01 0.6-5. followed by average values of temperature. the integration is reported as the total production or depletion rate column P times column R and summed together.852E-01 0. a single temperature PDF is used. Finally.191E-06 0.191E-06 0.207E-03 -0.3.191E-06 0. In this example. and the reaction rate SNO or SHCN . F-BAR. O-BAR. These 10 instantaneous values are presented in a table: fuel mass fraction. O.272E-02 TOTAL DEPLETION RATE = -0. 10 points are evaluated for the PDF integral Equation 2. P.0E-06 The report consists of separate sections for NO and HCN.122E+04 0.I1 1 2 3 4 5 6 7 8 9 10 *---------------------------------------------------F O T P R 0.PDF *. 2.983E+00 -0.852E-01 0.208E+04 0. In each section.267E-02 41 **.193E+04 0.758E-04 -0.855E-05 5.179E+04 0. For two-variable PDFs. the NO production rate and its depletion rate are reported in separate sections.136E+04 0.852E-01 0. a single temperature PDF is selected.151E+04 0.9E-06 8.363E-04 -0.202E-03 -0.191E-06 0.110E-03 -0. June 23. A summary of the variables is provided below.6-2 or Equation 2.5E-06 9. Each section begins with the monitor location. R respectively. and variance 2 are reported next A. oxygen mass fraction.165E-01 -0.191E-06 0.

1997 . June 23.42 F O R T-BAR F-BAR O-BAR V BAR VAR2 A. B I1 1 10 Chapter 3 | Using the FLUENT NO Module fuel mass fraction oxygen mass fraction reaction rate kg m3s time-averaged values of T time-averaged values of F time-averaged values of O normalized PDF variable mean value the variance of normalized PDF variable beta function parameters discrete bands which represent the PDF c Fluent Inc.

A cylindrical combustor burning methane CH4 in air is modeled using the generalized nite rate chemistry model. since the solution takes very little time. The ame considered is a turbulent di usion ame. and entrains and mixes with the low speed air.le feature is not demonstrated. and extend the problem to include the prediction of thermal and prompt NO. A small nozzle in the center of the combustor introduces methane at 80 m s.5 m s. The overall equivalence ratio is approximately 0. In this tutorial. The Reynolds number based on the methane jet diameter is approximately 29.000.78 about 28 excess air. The high speed methane jet initially expands with little interference from the outer wall. Tutorial: NO Emission for a Natural Gas Flame Introduction This tutorial is based on Tutorial 17 in the FLUENT Tutorial Guide. In this tutorial.1. you may want to save new case and data les after NO calculations.0. This tutorial assumes that you have completed all parts of Tutorial 17 in the FLUENT Tutorial Guide. Tutorial 17 examines chemical species mixing and combustion of a gaseous fuel. and that you are consequently familiar with the FLUENT interface. you will start from the nal case and data les generated in Tutorial 17.Chapter 4. ! Problem Description Background Requirements . Ambient air enters the combustor coaxially at 0. In general. The e ect of radiation on the ame is also examined. The cylindrical combustor considered in this tutorial is shown in Figure 4. referred to as the Magnussen model. the save.

005m Methane. 300K Wall: 300K .44 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 0. 80 m/s. 0. June 23. 300K C 1. 1997 0.0.225 m Air.1: Combustion of Methane Gas in a Turbulent Di usion Flame Furnace c Fluent Inc.8 m L Figure 4.5 m/s.

Locate the case and data les you saved at the end of Tutorial 17 gascmb-rad. and user-de ned scalars and functions.. 2.dat. In this tutorial you will use a 60 30 grid and 5 chemical species. c Fluent Inc. Step 1: Allocate Memory and Read the Case and Data Files 1. Allocate memory for cells. June 23. Start up FLUENT. In addition.Tutorial: NO Emission for a Natural Gas Flame 45 Preparation 1.cas and gascmb-rad. 1997 .!Allocate. De ne .. species. the NO models require that you allocate 2 user-de ned scalars and 9 user-de ned functions.

46 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame a Set the Max.4x INSTALLATION COMPLETED . Number of User De ned Functions to 9. *. **. 1997 . Install the NO subroutines. June 23.cas and gascmb-rad. b Click OK. and the Max. Number of Species to 5. Step 2: Set up the NO Model 1..INSTALLING POST-PROCESSING FUNCTIONS. the Max.NOx VERSION 2. 2..!Case & Data.! Read .!INSTALL-NOX *MAIN*EXPERT EXPERTUSER USER-SUBROUTINESINSTALL-NOX L. the Max. Number of User De ned Scalars to 2.. *- c Fluent Inc..1 FOR FLUENT V4.INSTALLING SCALAR ARRAYS...dat. File . Number of Cells to 1800.Y OR N ++DEFAULT-YES++ Y *. EXPERT .INSTALL NOX MODEL ? L. Note: There is no need to create space for additional models at this time.. Read the nal case and data les from Tutorial 17 gascmb-rad.! USER-SUBROUTINES . model-speci c memory will be allocated automatically when you read in a case le..

and then you will calculate formation of each separately to determine the contribution of each mechanism. NOX-PARAMETERSMS NOX MODEL SELECTION YES THERMAL NOX MODEL YES PROMPT NOX MODEL NO GASEOUS FUEL NOX NO LIQUID SPRAY FUEL NOX NO COAL FUEL NOX YES NOX-TURBULENCE INTERACTION D ACTION TOP.Tutorial: NO Emission for a Natural Gas Flame 47 2.QUIT. June 23.REFRESH QUIT c Fluent Inc. In this tutorial. Enable the thermal and prompt NO models.!MODEL-SELECTION USER-SUBROUTINESNOX-PA COMMANDS AVAILABLE FROM NOX-PARAMETERS: MODEL-SELECTION SPECIES-DEFINITIONS HELP ENTER HELP COMMAND FOR MORE INFORMATION. you will rst calculate formation of both thermal and prompt NO . as well as the turbulence interaction feature.! NOX-PARAMETERS . 1997 . USER-SUBROUTINES .DONE.

! NOX-PARAMETERS .Y OR N ++DEFAULT-YES++ Y *.WATER SPECIES DEFAULT .48 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 3.IS THERE A WATER SPECIES PRESENT ? L. oxygen. USER-SUBROUTINES . NOX-PARAMETERSSPECIES *. and water species. SPECIES-SELECTIONCH4 *.OXYGEN SPECIES DEFAULT . De ne the species involved in the NO calculation so that their concentrations will be known to the NO module.!SPECIES-DEFINITIONS COMMANDS AVAILABLE FROM NOX-PARAMETERS: THERMAL-NOX-PARAMETERS PROMPT-NOX-PARAMETERS NOX-PDF-PARAMETERS MODEL-SELECTION SPECIES-DEFINITIONS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION.CH4 SPECIES-SELECTIONH2O N2 O2 QUIT c Fluent Inc. The NO module needs to know the fuel.NITROGEN SPECIES DEFAULT .CH4 SPECIES-SELECTIONO2 L. June 23.FUEL SPECIES DEFAULT . nitrogen. 1997 .CH4 COMMANDS AVAILABLE FROM SPECIES-SELECTION: CH4 CO2 H2O HELP ENTER HELP COMMAND FOR MORE INFORMATION.CH4 SPECIES-SELECTIONN2 *.

REFRESH c Fluent Inc. NOX-PARAMETERSTHERMAL L. For the thermal NO model.DONE.78. USER-SUBROUTINES .Y OR N ++DEFAULT-NO++ Y 5.!THERMAL-NOX-PARAMETERS COMMANDS AVAILABLE FROM NOX-PARAMETERS: THERMAL-NOX-PARAMETERS PROMPT-NOX-PARAMETERS NOX-PDF-PARAMETERS MODEL-SELECTION SPECIES-DEFINITIONS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION. June 23.! NOX-PARAMETERS . select the partial equilibrium approach. 1997 . set the fuel-air equivalence ratio to 0.Tutorial: NO Emission for a Natural Gas Flame 4. For the prompt NO model.QUIT.USE PARTIAL EQUILIBRIUM O MODEL? L.!PROMPT-NOX-PARAMETERS NOX-PARAMETERSPROMPT PROMPT NOX MODEL 0.78 FUEL AIR EQUIVALENCE RATIO DIM 1 FUEL CARBON NUMBER YES AUTOMATIC CALCULATION OF OXYGEN REACTION ORDER D ACTION TOP.! NOX-PARAMETERS . USER-SUBROUTINES 49 .

PDF TYPE I.6 for details about the parameters below. and enable the automatic calculation of the turbulence intensity parameter.++DEFAULT 20++ X I.3 = PDF IN TEMPERATURE AND OXYGEN I. Select a single PDF in temperature. 1997 . The e ect of turbulent uctuations on the formation of NO is evaluated with a PDF approach. See Section 2. Set the parameters for the calculation of turbulence e ects on NO formation.2 = PDF IN FUEL AND OXYGEN *.SELECT THE PDF TYPE *. June 23.0 = PDF IN TEMPERATURE ONLY *. accept the default number of beta PDF points.ALLOW AUTOMATIC CALCULATION? L.Y OR N ++DEFAULT-NO++ Y c Fluent Inc.++DEFAULT 0++ 0 I.50 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 6.! NOX-PARAMETERS . USER-SUBROUTINES . NOX-PARAMETERSNOX-PDF *.!NOX-PDF-PARAMETERS COMMANDS AVAILABLE FROM NOX-PARAMETERS: THERMAL-NOX-PARAMETERS PROMPT-NOX-PARAMETERS NOX-PDF-PARAMETERS MODEL-SELECTION SPECIES-DEFINITIONS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION.1 = PDF IN FUEL AND TEMPERATURE *.NUMBER OF BETA PDF POINTS I.DEFAULT ASSUMED *FOR VARIANCE PARAMETER L.

. Consequently. Adjust the solver parameters.Tutorial: NO Emission for a Natural Gas Flame 51 Step 3: Calculate the Total NO Formation 1.!Equations.! Controls . Since the NO concentrations are minute. Deselect all Equations except NO-MF. you can turn o solution of all equations except the NO species. the presence of the NO species will not a ect the major species concentration elds or the ow and temperature elds.. a Disable the solution for variables not a ected by NO species. June 23. 1997 . and close the panel. c Fluent Inc. Solve . click Apply.

Click Apply and close the panel.. 1997 . June 23. Solve . c Decrease the convergence criteria. Use the scroll bar at the right of the panel to scroll to the bottom of the list. It is recommended that you use 1E-8 for the NO species.!SOLUTION-PARAMETERS c Fluent Inc. Enter 1 for NO-MF.!Underrelaxation. ii.52 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame b Increase the underrelaxation factor for the NO equation to 1. i. For species calculations this criterion should be somewhat stricter. By default the sum of the residuals must be 1E-3 or less for the solution to be considered converged.! Controls . iii.. EXPERT .

0000E+00 TEMPERATURE CHANGE LIMITER DIM N C D ACTION TOP.NEXT. NO ENABLE HIGHER ORDER SCHEME NO ENABLE LINEAR INTERPOLATION FOR PRESSURE NO VISCOSITY WEIGHTED VELOCITY INTERPOLATION NO ENABLE SIMPLEC METHOD DEFAULT IS SIMPLE NO ENABLE RNG K-EPSILON MODEL NO ENABLE REYNOLDS STRESS MODEL NO ENABLE FIX VARIABLE OPTION NO DENSITY A FUNCTION OF PRESSURE NO SUPERSONIC INFLOW BOUNDARY NO SUPERSONIC OUTFLOW BOUNDARY 1. June 23.0000E-06 SET MINIMUM ENTHALPY RESIDUAL DIM YES NORMALIZE RESIDUALS YES CONTINUITY CHECK NO INCLUDE SPECIES MASS TRANSFER EFFECTS IN ENTHALPY EQ. 1997 .Tutorial: NO Emission for a Natural Gas Flame EXPERTSP 53 SOLUTION PARAMETERS PAGE 1 OF 2 NO MONITOR SOLVER NO ALLOW PATCHING OF BOUNDARY VALUES YES CONVERGENCE-DIVERGENCE CHECK ON 1E-8 SET MINIMUM RESIDUAL SUM DIM 1.REFRESH EXPERTQ c Fluent Inc.QUIT.

0E-06 9.. .4E-06NO .4E-04 1..5E-06 1227 5. . .. c Fluent Inc.2.5E-06NO ..0E-06 9..462E-04 1.0E-07 1252 5.3E-08 1253 5.. ..6.....4E-04 1.2... ..3E-06NO .NORMALIZED RESIDUALS..3E-06NO .4E-04 1. ..3E-05 5.3E-05 5.7.54 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 2. .8E-04 . Request 30 iterations.462E-04 1. .2... .462E-04 1.7. .. .7.5E-06NO . .1E-05 5. .8E-07 S1.3E-05 5. indicating that the NO calculation is converged.8E-07 S2..4E-04 1..0E-06 9. ... . ..8E-07 S4...4E-04 1.. Solve ..7.. . 1251 5...8E-07 S3. June 23.0E-06 9.3E-05 5. .. 1997 .4E-04 1.3E-05 5. .4E-04 1.8E-08 1254 5.3E-05 5.8E-07 S3.3E-08 1255 5.. .. . .. .8E-07 S2.1E-05 5. .1E-05 5.3E-05 5. it is oscillating between 1E-7 and 1E-8.!Iterate..462E-04 1..1E-05 5.7. . .1.462E-04 1.3E-06NO . .2.1E-05 5. *..8.1E-05 5. ..0E-06 9.. ..7. NITER P U V E D H SPECIES SCALARS 1226 5.3..462E-04 1.3E-06NO .1E-05 5.462E-04 1..0E-06 9.9E-08 Although the NO residual is not converged to the 1E-8 criterion. .. .0E-06 9. ..FLUID PHASE CALCULATION .8E-07 S3.

.Tutorial: NO Emission for a Natural Gas Flame 3... 1997 .! POST-PROCESSING . Calculate the postprocessing functions for the special NO reports.. June 23. CALCULATE-FUNCTIONALL *.691E-05 CALCULATE-FUNCTIONQ Q Q Q QUIT VARIANCE-FUEL O2-S-PARAMETER PPM-HCN-DRY HELP c Fluent Inc. USER-DEFINED-FUNCTIONSCALC COMMANDS AVAILABLE FROM CALCULATE-FUNCTION: VARIANCE-TEMP TEMP-S-PARAMETER FUEL-S-PARAMETER VARIANCE-O2 PRODUCTION-RATE-NO PPM-NO-DRY ALL QUIT ENTER HELP COMMAND FOR MORE INFORMATION. TOTAL SYSTEM VOLUME M CUBE 0.! CALCULATE-FUNCTIONS *MAIN*EX USER COMMANDS AVAILABLE FROM USER-SUBROUTINES: PROPERTIES SOURCE-TERMS PHYSICAL-MODELS USER-REAL-VARIABLES USER-INTEGER-VARIABLES POST-PROCESSING STARTUP-SETUP-ROUTINES ADJUST-ROUTINES SCALAR-TRANSPORT-EQNS INSTALL-NOX NOX-PARAMETERS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION..456E-01 TOTAL NOX PRODUCTION RATE IN SYSTEM KG S 0. EXPERT 55 . USER-SUBROUTINESPOST COMMANDS AVAILABLE FROM USER-DEFINED-FUNCTIONS: DEFINE-FUNCTIONS CALCULATE-FUNCTIONS HELP ENTER HELP COMMAND FOR MORE INFORMATION.! USER-SUBROUTINES .PRODUCTION RATE CALCULATION COMPLETE.

Compute the concentration of total NO in parts per million at the furnace outlet.SELECT DIRECTION I = 1.INTEGRATE BY CELL TYPE? L. J = 2 I.++DEFAULT 1++ 1 I.Y OR N ++DEFAULT-NO++ N c Fluent Inc.!INTEGRATE-VARIABLE *MAIN*VA COMMANDS AVAILABLE FROM VIEW-ALPHANUMERICS: INTEGRATE-VARIABLE SELECT-VARIABLE QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION. June 23. VIEW-ALPHANUMERICSIV I.Y OR N ++DEFAULT-NO++ N L.SELECT I-PLANE I.56 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame Step 4: Examine the Results 1.SELECT SUB-RANGE? L.LIVE CYCLIC OUTLET INLET AXIS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION.Y OR N ++DEFAULT-NO++ Y DISPLAY-LIMITS COMMANDS AVAILABLE FROM BOUNDS: W-WALL Z-WALL SYMMETRY . VIEW-ALPHA .++DEFAULT 1++ 60 L. BOUNDSOUT L.PRINT CELL-BY-CELL INFO OTHERWISE SUMMARY ONLY? L. 1997 .

Tutorial: NO Emission for a Natural Gas Flame VARIABLE-SELECTIONXX COMMANDS AVAILABLE FROM EXTENDED-OPTIONS: H-ENTHALPY MASS-DIFFUSION-COEFF XDIR-WALL-SHEAR-STRESS YDIR-WALL-SHEAR-STRESS Y-STAR Y-PLUS ZDIR-VORTICITY-COMPONENT VARIANCE-TEMP TEMP-S-PARAMETER VARIANCE-FUEL FUEL-S-PARAMETER VARIANCE-O2 O2-S-PARAMETER PRODUCTION-RATE-NO PPM-NO-DRY PPM-HCN-DRY NO-MF QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION. c Fluent Inc. June 23.2664E+02 4.5453E-02 7.5141E+00 AVERAGE 5.5313E-02 1.8626E+02 57 The area-averaged NO concentration at the exit is 479 ppm.2122E+01 1. 1997 . EXTENDED-OPTIONSPPMNO PHI = PPM-NO-DRY PPMV AREA = M2 MDOT = KG S I J K PHI AREA AREA X PHI MDOT MDOT X PHI -----------------------------------------------------------------------------TOTAL 2.7890E+02 4.

0... Display . and NO-MF in the Contours Of drop-down lists. 1997 .!Contours. Display lled contours of NO mass fraction. Figure 4..2 shows the contours of NO mass fraction. a Select Scalars.58 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 2. b Turn on the Filled option and click on Display. c Fluent Inc. June 23..

c Fluent Inc.65E-05 0.47E-04 2.80E-04 2.62E-04 3.937E-04 Min = 0.2: Contours of NO Mass Fraction 3.94E-05 3.28E-04 4. To show the complete domain.15E-04 9..13E-04 2.0.41 Fluent Inc.32E-04 1. The resulting display appears as shown in Figure 4. Select Y Min under Mirroring and click on Apply.000E+00 Aug 15 1996 Fluent 4.00E+00 Y Z X Gas Combustion .63E-04 2.14E-04 1.81E-04 1.87E-05 8.29E-05 1.44E-04 4. June 23.46E-04 3.30E-04 2.65E-04 1.48E-04 1.95E-04 3.Tutorial: NO Emission for a Natural Gas Flame 59 4.0..61E-04 4. Figure 4.!Views.11E-04 3. mirror the display about the minimum y value.78E-04 3.97E-04 1.29E-04 3. Display .94E-04 4.3.96E-04 2.77E-04 4.23E-05 6.Effect of Radiation No-Mf Max = 4.58E-05 4. 1997 .

937E-04 Min = 0. Hint: Select PRODUCTION-RATE-NO in the lower Contours Of list in the Contours panel.00E+00 Y Z X Gas Combustion . Figure 4.0.80E-04 2.23E-05 6. Plot contours of temperature variance Figure 4.96E-04 2.!Contours.63E-04 2. Note that in Figure 4. 5.30E-04 2.0.14E-04 1.77E-04 4.61E-04 4.60 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 4. where the combustion conditions are close to stoichiometric and the temperature uctuations are high as shown in Figure 4. Plot contours of NO production rate Figure 4.0.32E-04 1..3.87E-05 8. c Fluent Inc.5.48E-04 1. and VARIANCE-TEMP in the Contours Of lists.6 indicates that most NO is formed in the shear layer of the ame..4 .29E-05 1.65E-05 0.58E-05 4.0.62E-04 3.13E-04 2. a Select User.6 ..0. Display . b Click Display.47E-04 2. 1997 . Plot contours of temperature Figure 4. and Temperature in the Contours Of lists.15E-04 9.94E-04 4.4.41 Fluent Inc.0.28E-04 4.97E-04 1.29E-04 3.0.4 shows the temperature contours.0.3: Contours of NO Mass Fraction.. 6.11E-04 3.78E-04 3.000E+00 Aug 15 1996 Fluent 4..81E-04 1. Figure 4. b Click Display.94E-05 3.Effect of Radiation No-Mf Max = 4.5.46E-04 3. Figure 4.95E-04 3.65E-04 1. the peak NO mass fraction occurs just downstream of the location of the peak temperature in Figure 4..44E-04 4. June 23. Mirrored About Minimum y Value 4. a Select Temperature. as expected.0.

41E-02 2.07E+02 8.76E+03 1.43E-02 6.82E+03 1.15E+03 1.64E+03 1.41E+02 4.21E+03 1.970E+02 Aug 29 1996 Fluent 4.04E-02 7.00E+00 Y Z X Gas Combustion .58E+03 1.02E-03 0.62E-02 3.Effect of Radiation Variance-Temp Max = 1.24E-02 6.17E-01 1.63E-02 5. June 23. Figure 4.44E-02 8.24E+02 6.52E+03 1.22E-02 2.02E-02 3.41 Fluent Inc.4: Contours of Temperature 1.84E-02 8.40E+03 1.05E-01 1.23E-02 4.03E-02 5.65E-02 9.000E+00 Aug 15 1996 Fluent 4.94E+03 1.04E-03 4.58E+02 2.97E+02 Y Z X Gas Combustion .27E+03 1.82E-02 4.21E-02 8.70E+03 1.13E+03 2.33E+03 1.0. Figure 4.09E-01 1.21E-01 1.01E-01 9.41 Fluent Inc.01E-02 1.5: Contours of Temperature Variance c Fluent Inc.Tutorial: NO Emission for a Natural Gas Flame 61 2.07E+03 2.83E-02 6.0.68E+02 9.13E-01 1.64E-02 7.80E+02 4. 1997 .Effect of Radiation Temperature (K) Max = 2.46E+02 7.19E+02 3.42E-02 4.01E+03 1.25E-02 8.02E+02 5.128E+03 Min = 2.81E-02 2.03E+03 9.88E+03 1.63E+02 6.61E-02 1.206E-01 Min = 0.09E+03 1.46E+03 1.85E+02 7.

26E-04 8. Figure 4.04E-04 5.24E-04 6.21E-04 8.207E-03 Min = 0.05E-05 4.43E-04 4.22E-04 2.82E-04 2.66E-04 9.Effect of Radiation Production-Rate-No (Kg/M3/S) Max = 1.09E-03 1.65E-04 7.6: Contours of NO Production Rate c Fluent Inc.84E-04 6.41 Fluent Inc.00E+00 Y Z X Gas Combustion .23E-04 4.62E-04 3. 1997 .44E-04 6.01E-04 1.05E-04 7.000E+00 Aug 15 1996 Fluent 4.62 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 1.41E-04 2.45E-04 8.13E-03 1.21E-03 1.17E-03 1.01E-03 9.0.02E-04 3.05E-03 1.85E-04 8. June 23.61E-04 1.63E-04 5.83E-04 4.02E-05 0.

1E-04 1257 5.. Request 30 iterations.. ..5.. ..1E-05 5..3..0E-06 9.462E-04 1.4.. . . . NITER P U V E D H SPECIES SCALARS 1256 5..1E-05 5. .5..2...2.0E-06 9.4E-04 1. EXPERT .8E-08 1285 5. .4.462E-04 1.4E-04 1. 1997 . .. .. .462E-04 1.. .0E-06 9. NOX-PARAMETERSMS NOX MODEL SELECTION YES THERMAL NOX MODEL NO PROMPT NOX MODEL NO GASEOUS FUEL NOX NO LIQUID SPRAY FUEL NOX NO COAL FUEL NOX YES NOX-TURBULENCE INTERACTION DO ACTION TOP.4E-06NO . .6E-08 1284 5. June 23.4E-04 1. .QUIT. .. .. . .. ..! MODEL-SELECTION *MAIN*EX USER-SUB NOX-PA COMMANDS AVAILABLE FROM NOX-PARAMETERS: THERMAL-NOX-PARAMETERS PROMPT-NOX-PARAMETERS NOX-PDF-PARAMETERS MODEL-SELECTION SPECIES-DEFINITIONS QUIT HELP ENTER HELP COMMAND FOR MORE INFORMATION.. .3E-08 c Fluent Inc.3E-05 5.0E-06 9. .0E-06 9. . . Step 5: Calculate the Thermal NO Formation 1.DONE. .3E-06NO .1E-05 5..8E-07 S3. *.462E-04 1.2. 1283 5........ you will disable the calculation of prompt NO in order to calculate formation of thermal NO only.3.3E-06NO .NORMALIZED RESIDUALS.5.8E-07 S1. .4E-04 1.... . . ..Tutorial: NO Emission for a Natural Gas Flame 63 Next. .! NOX-PARAMETERS .! USER-SUBROUTINES .FLUID PHASE CALCULATION ..8E-07 S4. Turn o the prompt NO model.. Solve . .1E-05 5.462E-04 1. ..REFRESH NOX-PARAMETERSQ Q Q 2.4E-06NO ...3E-05 5.4E-04 1... .3E-05 ..3E-05 5...!Iterate.1E-05 5.3E-05 5..8E-07 S1.. .3E-06NO .3E-05 5.8E-07 S4..

64 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame 3. .5313E-02 1. Compute the concentration of thermal NO in parts per million at the furnace outlet.1564E+00 AVERAGE 5.! POST-PROCESSING .658E-05 4.! CALCULATE-FUNCTIONS *MAIN*EXP USER POST CALC ALL Q Q Q Q TOTAL SYSTEM VOLUME M CUBE 0. c Fluent Inc.6311E+02 The area-averaged thermal NO concentration at the exit is 456 ppm. the type-ahead feature is used.1547E+01 1. EXPERT Below.5453E-02 7. Calculate the postprocessing functions for the special NO reports.5618E+02 4.! USER-SUBROUTINES .0073E+02 4. 1997 . VIEW-ALPHA . June 23.456E-01 TOTAL NOX PRODUCTION RATE IN SYSTEM KG S 0.!INTEGRATE-VARIABLE *MAIN*VA IV 1 60 N Y OUT N XX PPMNO Q PHI = PPM-NO-DRY PPMV AREA = M2 MDOT = KG S I J K PHI AREA AREA X PHI MDOT MDOT X PHI -----------------------------------------------------------------------------TOTAL 2.

Turn o the thermal NO model and turn on the prompt NO model. Step 6: Calculate the Prompt NO Formation 1. 1997 .REFRESH 2. For prompt NO calculations.!PROMPT-NOX-PARAMETERS c Fluent Inc. EXPERT . June 23.DONE. USER-SUBROUTINES .! MODEL-SELECTION *MAIN*EX USER NOX-PA MS NOX MODEL SELECTION NO THERMAL NOX MODEL YES PROMPT NOX MODEL NO GASEOUS FUEL NOX NO LIQUID SPRAY FUEL NOX NO COAL FUEL NOX YES NOX-TURBULENCE INTERACTION DO ACTION TOP.! NOX-PARAMETERS . Check that the prompt NO parameters are correct. it is recommended that you use a joint PDF in fuel and temperature option 1 for the turbulence-chemistry interaction.! NOX-PARAMETERS .Tutorial: NO Emission for a Natural Gas Flame 65 Next. you will disable the calculation of thermal NO in order to calculate formation of prompt NO only.QUIT.! USER-SUBROUTINES .

5.8E-07 S3. 1313 5.FLUID PHASE CALCULATION . .0E-06 9.0E-06 9... .!Iterate.1E-05 5.REFRESH NOX-PARAMETERSNOX-PDF *.6E-08 1315 5.++DEFAULT 20++ X I...3E-06NO . . .4E-06NO .ALLOW AUTOMATIC CALCULATION? L.4E-04 1..0E-06 9. June 23.QUIT.3E-05 5. ..3E-05 5. Request 30 iterations. .. .... ..0E-06 9.. Solve . ..DEFAULT ASSUMED *FOR VARIANCE PARAMETER L. .2.3.NORMALIZED RESIDUALS.6E-03 1287 5...462E-04 1..462E-04 1. .4E-04 1.5..462E-04 1. .1E-05 5..9E-08 1314 5..Y OR N ++DEFAULT-YES++ Y NOX-PARAMETERSQ Q Q 3..3E-05 5..5.7..SELECT THE PDF TYPE *.4E-04 1.8E-07 S2. .. .3 = PDF IN TEMPERATURE AND OXYGEN I.1E-05 5.5E-06NO .0 = PDF IN TEMPERATURE ONLY *.2E-03 .. NITER P U V E D H SPECIES SCALARS 1286 5..66 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame NOX-PARAMETERSPROMPT PROMPT NOX MODEL 7.9E-08 c Fluent Inc.8E-07 S1.8E-07 S3.. . . ...... .462E-04 1.8E-07 S2.8000E-01 FUEL AIR EQUIVALENCE RATIO DIM 1 FUEL CARBON NUMBER YES AUTOMATIC CALCULATION OF OXYGEN REACTION ORDER D ACTION TOP. *. ....1 = PDF IN FUEL AND TEMPERATURE *..DONE.1E-05 5....3E-05 5. . . .4E-04 1.NUMBER OF BETA PDF POINTS I.. .1.. .462E-04 1.. .3E-06NO . ...7. .PDF TYPE I.2. .. 1997 . .1E-05 5.++DEFAULT 0++ 1 I. .4E-04 1.3E-05 5. .2 = PDF IN FUEL AND OXYGEN *..5E-06NO .7.0E-06 9. .

Calculate the postprocessing functions for the special NO reports.362E-06 5.3144E-01 1.4946E+01 2. June 23.5453E-02 3.Tutorial: NO Emission for a Natural Gas Flame 4.! CALCULATE-FUNCTIONS *MAIN*EXP USER POST CALC ALL Q Q Q Q TOTAL SYSTEM VOLUME M CUBE 0. EXPERT 67 .5313E-02 6. VIEW-ALPHA .8848E+01 2.456E-01 TOTAL NOX PRODUCTION RATE IN SYSTEM KG S 0.!INTEGRATE-VARIABLE *MAIN*VA IV 1 60 N Y OUT N XX PPMNO Q PHI = PPM-NO-DRY PPMV AREA = M2 MDOT = KG S I J K PHI AREA AREA X PHI MDOT MDOT X PHI -----------------------------------------------------------------------------TOTAL 2.! USER-SUBROUTINES . 1997 . Compute the concentration of prompt NO in parts per million at the furnace outlet.! POST-PROCESSING .5463E+01 The area-averaged prompt NO concentration at the exit is 25 ppm.9347E-01 AVERAGE 2. c Fluent Inc.

68 Chapter 4 | Tutorial: NO Emission for a Natural Gas Flame on the results. However. June 23. 2. In addition. the individual contributions do add up approximately to the total emission. Thermal NO accounts for 95 or more of the total NO emission.1.1: NO Concentrations ppm 456 Summary: The results of the previous calculations are summarized in Table 4.0. As described on page 6. Because thermal NO is usually the most important of all sources. Based Total NO Thermal NO Prompt NO ppm 479 ppm 25 c Fluent Inc. Total NO emission does not equal the sum of individual NO contributions because reversible reactions are involved. If you were to perform the NO calculations using other case and data les from Tutorial 17.0. you may conclude the following: 1. the accuracy of the combustion solution directly impacts that of the NO prediction. Table 4. you would obtain less accurate results for the NO formation. 1997 . thermal NO emission is extremely sensitive to ame temperature. the temperature sensitivity applies to overall NO emission as well. since the others ignore the e ect of radiation and use a constant speci c heat. NO produced in one reaction can be destroyed in a subsequent reaction.

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