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Air Quality Research Program (AQRP)

Project # 10-022

Development of Speciated Industrial Flare


Emission Inventories for Air Quality
Modeling in Texas
Final Report
Prepared by:
Daniel Chen, PI
Helen Lou, Co-PI
Kuyen Li, Co-PI
Christopher Martin, Co-PI
X. Chang Li, Co-PI

Lamar University
Beaumont, TX 77710
December 14, 2011

Distribution List
Jim MacKay
TCEQ Project Liaison
Air Quality Division
Texas Commission on Environmental Quality
Austin, Texas

Mr. Vincent M. Torres


Project Manager
Air Quality Research Program
The University of Texas at Austin,
Austin, Texas
Dr. Daniel H. Chen
Principal Investigator
Lamar University,
Beaumont, Texas

General Requirements
This project is a secondary data project. A secondary data project involves the gathering and /or
use of existing environmental data for purposes other than those for which they were originally
collected. This document is based on EPAs National Risk Management Research Laboratory
(NRMRL) QAPP for secondary data project and satisfies a Category III level of QA.

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AQRP Project 10-022


Development of Speciated Industrial Flare Emission Inventories for Air
Quality Modeling in Texas
Executive Summary
In this project, computational fluid dynamics (CFD) methods based on CHEMKIN-CFD
and FLUENT are used to model low-Btu, low-flow rate propylene/TNG/nitrogen flare tests
conducted during September 2010 in the John Zink test facility, Tulsa, Oklahoma. The flare test
campaign was the focus of the TCEQ Comprehensive Flare Study Project (PGA No. 582-8-86245-FY09-04) in which plume measurements using both remote sensing and direct extraction
were carried out to determine flare efficiencies and emissions of regulated and photo-chemically
important pollution species for both air-assisted and steam-assisted flares under open-air
conditions. This project (1) models and predicts the performance of Tulsa testing flares at low
heating value and low jet velocity conditions using the CFD approach, and (2) further compares
with the measured flare performance data. This modeling tool has the potential to help TCEQs
on-going evaluation on flare emissions and to serve as a basis for a future State Implementation
Plan (SIP) revision and the effect of these relations on flare performance was studied.
The 50-species combustion mechanism was reduced from the combined GRI and USC
mechanisms with the goal of allowing NOx formation and handling light hydrocarbon
combustion. This optimized Lamar mechanism has been validated against methane, ethylene,
and propylene experimental data. Further, NO2 was added to the existing mechanism and was
shown in good agreement with the full mechanism. FLUENT models (species, turbulencechemistry, viscous flow and Numerical algorithms), model parameters, and boundary conditions
have been selected.

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The main operating, design, and meteorological data of the flare test campaign were
provided by the University of Texas (UT) including Combustion Efficiency (CE), Destruction
and Removal Efficiencies (DRE). Both Probability Density Function (PDF) and Eddy
Dissipation Concept (EDC) turbulence-chemistry interaction approaches have been adopted to
run Tulsa flare test cases. Twelve air-assisted flare test cases and nine steam-assisted flare test
case have been run and compared with the measured DRE/CE data.
In general, the EDC model under- predicts DRE by 6% to 19% with an average of 12%.
It under- predicts CE by 12% to 39% with an average of 25%. Comparing the EDC results with
measured results, DRE is within the uncertainty limits (19%). While CE is on average
reasonably close to the tentative uncertainty limit (23%); predicted CEs in many occasions go
beyond the stated uncertainty limit. The potential causes may be the low jet velocity, low heating
values, high air/steam assists, complexity of geometry, placement of the pilots, choice of
turbulence intensity, and the difference between local sampling and the full surface integration
(CFD post processing).
Even though the PDF approach was verified with University of Alberta wind tunnel data
and was shown in good agreement for certain high DRE/CE cases; the more simplistic PDF
model tends to over-predict flare efficiencies than the measured ones. Contrary to the EDC
model, the PDF model over- predicts DRE by 0.1% to 72% with an average of 16%. It overpredicts CE by 0% to 78% with an average of 18% (except in one case where PDF underpredicts by 3%). Since the assumption of fast reactions (or reaching chemical equilibrium) used
by the PDF approach is true only at high temperatures (2100K-2400K), the PDF model may not
be valid for many low heating value and high air/steam assisted flare cases.
In view of the significant differences between the PDF and EDC model results, further
investigations involving other flare test cases and geometries with pilot flames in the EDC model

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and more exploration on the PDF/EDC model parameters are warranted. It appears, however,
that measured DREs/CEs from the 2010 comprehensive flare study fall somewhere between the
EDC and PDF model predictions under low-jet velocity, low BTU conditions.

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Table of Contents
Page No
2

Executive Summary
1
1.1
1.2
1.3

Introduction
Project description
Project objectives
List of Project tasks

6
6
9
9

2
2.1
2.2
2.3

Methodology
Data collection and high performance CFD cluster
Combustion mechanism development
CFD model development

11
11
14
31

3
3.1
3.2
3.3
3.4

Results
Modeling air-assisted flare cases
Modeling steam-assisted flare cases
Parametric study for air and steam-assisted flares
Comparison of CFD prediction and flare test data

51
51
53
59
64

Discussion

75

Future work

79

References

81

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1. INTRODUCTION
1.1 Project Description
Current methodologies for calculating speciated and total VOC (Volatile organic
compounds) emissions from flaring activities generally apply a simple mass reduction to the
VOC species sent to the flare [1]. In most cases 98% is used as the destruction and removal
efficiency (DRE) for the flare without any intermediate VOC species generated or emitted by the
combustion process. Basic combustion chemistry demonstrates that many intermediate VOC
species are formed during combustion process. While it is assumed that a flare operating under
its designed conditions and in compliance with 40 CFR 60.18 may achieve 98% DRE or higher,
a flare operating outside of these parameters may have a DRE lower than 98% [2]. Other factors
that may affect DRE and the combustion efficiency (CE) include environmental factors such as
cross wind, ambient temperature, and humidity [3-5].
In this project, computational fluid dynamics (CFD) methods based on CHEMKIN CFD
and FLUENT are used to model low-Btu, low-flow rate propylene/TNG/nitrogen flare tests
conducted during September 2010 in the John Zink test facility in Tulsa, Oklahoma [6]. In these
flare performance tests, plume measurements using both remote sensing and direct extraction
were carried out to determine flare efficiencies and concentration/location of regulated and
photo-chemically important pollution species for air-assisted and steam-assisted flares. Various
combinations of fuel BTU and flow rates were performed under open-air conditions. This
research project primarily used CFD modeling as a predicting tool for the Tulsa flare
performance tests. The CFD modeling was further compared with the flare performance data,
i.e., flare efficiencies, reported in the TCEQ Comprehensive Flare Study Project Final Report

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[22]. This modeling tool has the potential to help TCEQs on-going evaluation on flare
emissions and to serve as a basis for a future SIP revision [7].
Lamar University modeled the data collected from the TCEQ Comprehensive Flare Study
Project (PGA No. 582-8-862-45-FY09-04) [6] using computational fluid dynamics (CFD)
programs. The modeling programs used by Lamar University were CHEMKIN and FLUENT.
GRI-Mech 3.0 is an optimized mechanism designed to model natural gas (C1) combustion,
including NO formation and reburn chemistry while the USC mechanism, optimized for C1C3 combustion, lacks chemistry needed to define NO formation for flaring in air. So the
inclusion of NOx formation chemistry from the GRI mechanism will make the USC mechanism
suitable for modeling Tulsa test flares (that burn fuel C1 and C3 and NOx emission was
measured). The 50-species combustion mechanism used in this project, LU 1.0, was reduced
from the combined GRI and USC mechanisms with the goal of allowing NOx formation and
handling light hydrocarbon combustion. This optimized Lamar mechanism has been tested
against methane, ethylene, and propylene experimental data such as laminar flame speed,
adiabatic flame temperature, and ignition delay [8]. Further, NO2 was added to LU 1.0
mechanism to become LU 1.1. Please note the name LU 1.0 and LU 1.1 are introduced in this
report for clarity. A comparison with the lab data was completed and shown in good agreement
[9].
Lamar University acquired the operating and design data of the flare tests conducted at
the John Zink facility in Tulsa, OK from the University of Texas. These input data include the
geometry of the steam-assisted and air-assisted flares used in the tests, meteorological data
(cross-wind speed/direction), and the operating data (aeration, steaming, exit velocity, waste
gas/pilot fuel species) available from the data acquisition system. The flare performance data

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provided include Combustion Efficiency (CE)/ Destruction and Removal Efficiencies (DRE)
[10].
Combustion efficiency is defined as the percentage of flare emissions that are completely
oxidized to CO2. It can be written mathematically as:

% CE

CO 2
100
CO 2 CO THC Soot

(1.1)

Where:
CO2 - parts per million by volume of carbon dioxide
CO - parts per million by volume of carbon monoxide exiting from the flare
THC - parts per million by volume of total hydrocarbon exiting from the flare
Soot - parts per million by volume of soot as carbon

Soot is eliminated from industrial flares by adding appropriate amounts of steam or air and that is
the reason it can be set to zero in the above equation.
The destruction and removal efficiency is given as (using propylene as an example):

(1.2)

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1.2

Project Objectives
The objectives of the proposed project are to:

1)

Model the low-BTU, low-flow rate Propylene/TNG/Nitrogen flare tests conducted during
September 2010 in Tulsa, Oklahoma for the TCEQ Comprehensive Flare Study Project,
using the detailed reaction mechanisms and Fluent CFD software.

2)

Predict the test results: flare efficiencies (DRE/CE) and emissions using the CFD
modeling.

3)

Compare the CFD prediction results with the flare performance data (efficiencies).

1.3

List of Project Tasks


To achieve the proposed objectives, specific tasks have been proposed and accomplished

accordingly. The tasks are outlined below and the accomplishments are detailed in the sections
followed.
Task 1: Work Plan
Task 2: Flare Test Operation/Design/Performance Data
Task 3: Hardware/Software Acquisition and Data Storage
Task 4: Combustion Mechanism Development
4A Combustion Mechanism Generation
4B Combustion Mechanism Validation
Task 5: CFD Model Development
5A Geometry Creation and Boundary Conditions Setup
5B Physical/Turbulence Model Selection and Parameter Evaluation
5C Model Development Presentation
5D CFD Model Calibration

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Task 6: CFD Modeling and Post Processing


6A Modeling Base Case
6B Base Case Presentation
6C Modeling Rest of the Cases
Task 7: Comparison CFD Prediction and Flare Test Data
Task 8: Reports

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2. METHODOLOGY
2.1 Data Collection and High performance CFD cluster
Data Collection
Lamar University acquired the operating and design data of the flare tests conducted at
the John Zink facility in Tulsa, OK from the University of Texas. These input data include the
geometry of the steam-assisted and air-assisted flares used in the tests, meteorological data
(cross-wind speed/direction), and the operating data (aeration, steaming, exit velocity, waste
gas/pilot fuel species) available from the data acquisition system. Tables 2.1 and 2.2 show cases
with different parameters used for CFD simulations.
On page 9 of the work plan submitted by Lamar University, a total of 10 cases were
proposed. Among these 10 cases, two bases cases + 2 (additional air flow rates) + 2 (additional
steam flow rates) + 2 (LHVs in air-assist flare) + 2 (LHVs in steam-assist flare) were proposed.
But on May 11th, Lamar University was given two sets of test cases named Appendix E Tables
E-1 with DRE for Development and Appendix D Tables D-1 with DRE for Development.
Each table had a set of 15 cases (Appendix E for air-assist test cases and Appendix D for steamassist test cases) to be run. Since the flare test data were provided, the initial work plan was
modified to run only those cases that were given to Lamar University.

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Table 2.1: CFD cases for steam-based flares


Test

Actual Vent Gas (VG) Flow Rates

No.

Propylene

TNG

Nitrogen

Total

Vent
Gas

Actual Steam Flow Rates

LHV*

Vel

Center

Upper

Total

Wind
Vel

lb/hr

lb/hr

lb/hr

lb/hr

Btu/scf

fps

lb/hr

lb/hr

lb/hr

Mph

S1.5

2337.48

0.00

0.00

2337.48

2145.11

1.52

525.87

3794.01

4319.88

S1.8

2338.4

0.00

0.00

2338.4

2145.96

1.5

505.87

7044.07

7549.94

8.6

S 1.9

2336.64

0.00

0.00

2336.64

2144.34

1.5

504.91

7939.33

8444.24

8.8

S 2.2

937

0.01

0.00

937.01

2103.14

0.95

541.62

7769.53

8311.14

10.8

S 2.3

937

0.00

0.00

937

2122.5

0.94

539.31

4761.25

5300.56

7.6

S 3.7

191.29

18.95

715.51

925.74

345.54

0.6

227.83

227.83

7.1

S 4.1

490.5

44.96

1799.74

2335.2

349.58

2.0

559.94

536.28

1096.22

5.6

S 4.3

485.21

45.05

1801.62

2331.88

346.37

2.0

567.28

1879.5

2446.77

5.2

S 4.3

500.38

46.62

1802.14

2349.14

355.19

2.0

627.77

2447.42

3075.19

6.6

S 7.3

296.76

29.92

1083.58

1410.26

352.77

1.4

515.59

537.91

1053.51

7.9

S 5.2

319.81

33.78

584.67

938.26

595.36

1.0

454.47

1580.38

2034.85

10.2

S 5.3

312.28

31.73

577.98

921.99

589.58

1.0

481.52

782.52

1264.04

9.3

S 5.4

317.61

32.17

579.44

929.22

595.36

1.0

483.73

1220.85

1704.57

10.9

S 5.6

312.17

31.82

577.17

921.16

590.08

1.0

490.6

462.92

953.53

9.6

S 6.1

826.42

79.13

1455.62

2361.16

608.89

1.9

517.78

1002.85

1520.64

8.8

Both the air and steam based cases are broadly divided into 3 sets, based on the 3 different
Lower Heating Values (2100, 600 and 350 BTU/SCF) of the fuel used. Each set further has five
cases, with different vent gas velocity, crosswind and other conditions. These CFD cases are
setup upon the data provided by AQRP to Lamar University. Table 2.3 shows the composition
of the Tulsa natural gas.

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Table 2.2: CFD cases for air-assisted flare


Test

Actual Vent Gas (VG) Flow Rates

No.

Propylene

TNG

Nitrogen

Total

Air Flow

LHV

Vent
Gas Vel

rate

Wind
Vel

lb/hr

lb/hr

lb/hr

lb/hr

Btu/scf

fps

lb/hr

mph

A1.1

918.88

918.88

2107.71

1.4

149173

12.7

A2.1

355.02

355.02

2125.45

0.5

83818

12.8

A2.3

352.14

352.14

2108.22

0.5

88791

10.1

A2.4

352.87

352.87

2112.57

0.5

148799

10

A2.5

354.71

354.71

2123.55

0.5

119580

13.3

A3.1

181.23

18.77

702.55

902.55

338.67

1.9

19387

10.3

A3.3

181.23

18.37

700.6

900.2

333.86

1.9

60121

11.1

A3.6

181.23

18.76

704.18

904.17

337.55

1.9

47494

11.9

A5.2

72.29

7.69

274.41

354.39

342.86

0.8

75139.77

2.1

A5.3

71.26

7.55

271.37

350.18

341.87

0.8

32876.17

2.5

A4.3

298.74

30.3

591.1

920.14

562.91

1.9

66471.69

10.7

A6.1

117.8

11.86

221.21

350.87

583.73

0.7

11403.53

15.9

A6.4

118.06

12.08

221.25

351.4

584.89

0.7

40583.88

14.1

A6.5

117.85

12.08

221.11

351.04

584.44

0.7

56593.85

15.5

A6.6

118.55

12.44

220.68

351.66

588.07

0.7

146294.6

15

* LHV: Lower heating value; TNG: Tulsa natural gas

Table 2.3 Composition of TNG (Tulsa natural gas)


Tulsa Natural Gas (Volumetric Composition) [11]
CH4

93.40%

C2H6

2.70%

C3H8

0.60%

C4H10

0.20%

CO2

0.70%

N2

2.40%

High Performance CFD Cluster


Lamar University purchased a new high performance cluster (HPC) in order to enhance
computational capability of the CFD lab. The use of newly acquired high performance cluster
greatly reduced the computational time. The capacity of the cluster is described below.

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Head Node (Dell Power Edge R710) Qty 1:


The Dell PowerEdge R710 is a cutting edge enterprise level rack server. Lamar
Universitys customized R710 server has dual Intel Xeon X5650(@2.67 GHz) processors with
24 CPUs and 48GB RAM. This server mainly act a head or master node.
Compute Nodes (Dell PowerEdge R410) Qty 2:
Along with the R710, Lamar University purchased two Dell PowerEdge R410 rack
servers. These two servers act as compute nodes and together they have 48 CPUs. The R410s
were customized with dual Intel Xeon X5670(@2.93 GHz) processors and 24 GB RAM.
Both the R410 units can either be run separately (for two different jobs) or can be
employed together to run a single job using parallel computing. The above units, R710 and
R410s, are interconnected through CISCOs networking switch, CATALYST 3560G which
delivers data transfer speed up to 10 GBs/sec. A 10 GB switch is adopted, which makes sure that
communication among the servers is not the bottleneck and hence maximizes the computing
performance.
ANSYS Fluent HPC Licenses:
To engage more cores or CPUs in solving a single or multiple CFD jobs, more licenses
are required. With the support from Lamar University, 28 HPC licenses were purchased, in
addition to the basic 5-sead research licenses.

2.2 Combustion Mechanism Development


Reduced Mechanism Without NO2
CFD simulation of combustion requires a comprehensive reaction kinetics mechanism,
which takes care of all the reaction pathways and the species that are produced during and at the

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end of combustion. CHEMKIN, a reaction engineering software package, was used to develop
the reaction mechanism for the combustion of ethylene.
Two widely used mechanisms, GRI 3.0 and USC (75 species), are available for the CFD
simulation of flaring. The GRI-Mech 3.0 performs well for an extensive range of combustion
conditions, which has been evaluated and shown on their website [12]. The USC mechanism
consisting of 75 species is a comprehensive kinetic model for representing ethylene and
acetylene combustion. It has been evaluated for predicting combustion properties of both C2 and
C3 fuels. However, these two mechanisms are not satisfactory for the combustion of ethylene for
the following reasons: 1. GRI-3.0 mechanism with 53 species was developed and optimized for
the combustion of methane not ethylene. 2. USC mechanism containing 75 species was
optimized for ethylene combustion reactions, but the absence of NOx producing species in the
mechanism does not reflect the reality for flaring in air.
To overcome the problems, above the two reaction mechanisms were combined to create
a more comprehensive mechanism that includes the chemistry of the NOx species and offers the
benefits of optimized USC ethylene combustion mechanism. The combined GRI-USC
mechanism consists of 93 species; and has to be further reduced to 50 species to satisfy the
maximum species limit set by FLUENT 6.3 for the pre-mixed model [13]. The reduction of
mechanism [14] was performed by sensitivity and rate of reaction analyses with a slight
emphasis on aldehyde reactions. This optimized mechanism for the combustion of C1-C3
hydrocarbons has been tested by the LU team against experimental results such as laminar flame
speeds, adiabatic flame temperature, and ignition delay [15]. Table 4.1 shows the list of species
involved in the full and the 50 species mechanisms. The detailed mechanism had 93 species and
600 reactions which were reduced in a step wise manner to 50 species and 337 reactions.

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Table 2.4: List of species involved in the mechanisms


Mechanism

No. of Species

Full mechanism

93

Reduced mechanism
50
(without NO2)

Species List
H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2*, CH3,
CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H,
C2H2, H2CC, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO,
HCCOH, C2O, CH2CHO, CH3CHO, CH3CO, C3H2, C3H3,
pC3H4, aC3H4, cC3H4, aC3H5, CH3CCH2, CH3CHCH, C3H6,
C2H3CHO, C3H7, nC3H7, iC3H7, C3H8, C4H, C4H2, H2C4O,
n-C4H3, i-C4H3, C4H4, n-C4H5, i-C4H5 C4H6, 1,2-C4H6, C4H7,
1-C4H8, C6H2, C6H3, l-C6H4, c-C6H4, A1, A1-, C6H5O,
C6H5OH, C5H6, C5H5, C5H4O, C5H4OH, C5H5O, N, NH, NH2,
NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN, HCNN,
HCNO, HOCN, HNCO, NCO, Ar, N2
H2, H, O, O2, OH, H2O, HO2, CH, CH2, CH2*, CH3, CH4, CO,
CO2, HCO, CH2O, CH2OH, CH3O, C2H2, H2CC, C2H3, C2H4,
C2H5, C2H6, HCCO, CH2CO, CH2CHO, CH3CHO, C3H3,
pC3H4, aC3H4, aC3H5, C3H6, C3H8, C4H2, n-C4H3, i-C4H3,
C4H4, N, NH, NH2, NO, N2O, HNO, CN, HCN, HNCO, NCO,
Ar, N2

Figures 2.1-2.3 show the validation results of laminar flame speed vs. equivalence ratio
for methane, the adiabatic flame temperatures for various ethylene and air mixtures at STP
conditions [16]. The ignition delay vs. temperature for propylene combustion is also illustrated.
As can be seen, good agreements were obtained between the simulations and the experimental
data [17].

The inlet experimental conditions for the CHEMKIN simulation are listed in Table

2.5.

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Figure 2.1: Laminar flame speed vs. equivalence ratio for different fuels

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Figure 2.2: Adiabatic flame temperature vs. equivalence ratio for different fuels

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Figure 2.3: Ignition delay vs. temperature for different fuels

Table 2.5: Inlet experimental conditions for the model


Species

Inlet Composition of Fuel


Mixture (vol%)

Equivalence
Ratio

Initial Pressure
(atm)

Methane

CH4/O2/Ar (9.1/18.2/72.7)

1.8

Ethylene

C2H4/O2/Ar
(1/3/96)

Propylene

C3H6/O2/Ar (3.17/7.83/89)

7.9

Using the software package CHEMKIN 4.1.1, the fidelity of the mechanism was further
validated against Burner Stabilized flame laboratory data reported in the literatures. The
experimental data is obtained from the work of Bhargava et al. [18]. The fuel is a mixture of
ethylene, oxygen and argon with ethylene and argon at equivalence ratio of one. A low-pressure
laminar premixed flame stabilized on a 6.0 cm diameter burner was used in the experiment. The

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CHEMKIN model was supplemented with the measured temperature profile. The simulated
species mole fractions along the length of the flame were extracted and compared with
experimental results. Figure 2.4 shows the comparison between simulation and experimental
data of the mole fraction of major species, such as C2H4, CO2 and O2. The experimental mole
fractions have an uncertainty of 10% for the stable intermediates, and a factor of 2 for radicals
[19]. The USC/GRI mechanism has an uncertainty of 10% for CO, 4% for CO2, 10% for C2H4,
0.005 (mole fraction) for CH4, and 0.004 (mole fraction) for O2 [20-21]. Therefore, a good
agreement among the major species is observed. Figure 2.5 shows that the reduced mechanism
is even capable of predicting the generation of formaldehyde (a radical producing species in
atmospheric chemistry), which may be important from environmental aspect, with sufficient
accuracy. This comparison thus validates the reduced mechanism against an important aspect of
validation, burner stabilized flame, for ethylene.

Figure 2.4: Comparison of the molar fraction of major species in burner stabilized flame for
C2H4/O2/Ar (phi = 1.9)

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Figure 2.5: Comparison of formaldehyde mole fraction data for burner stabilized flame
Reduced mechanism with NO2
In order to improve the emissions profile of CFD Simulation, the team has modified the
current reduced 50-species mechanism [15]. The species NO2, which plays an important role in
atmospheric chemistry, is incorporated in the reduced mechanism. Two new mechanisms are
developed: one with NO2 but without Ar; the other one includes both NO2 and Ar but CN is
removed.
Reduced mechanism with NO2 and without Ar
The existing mechanism optimized for C1-C3 light hydrocarbons was used first. In the
second version of C1-C3 combustion mechanism, additional NOx species (NO2 ) was added to
the existing mechanism. Then the full combined USC-GRI mechanism was subject to the
reduction process and the validation process. In addition to sensitivity and rate of reaction
analyses, the Reduced Dimension Mixture feature offered by Fluent will also be tested to handle
this version of combined mechanism [22]. The full mechanism was reduced based on the strategy
of removing the species of least interest. The species to be removed were identified depending on
their effect on mole fractions of the species of interest. Initially, the mechanism did not have

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NO2, but NO2 happens to be one of the important species to be studied for the emissions
analysis. To incorporate NO2 in the mechanism, we analyzed the mole fractions of Ar and its
effect on other species. Since Argon is an inert gas and was in relatively low concentration, it
had least effect on the concentrations of species of interest. We replaced argon with NO2 and the
corresponding mechanism data was also incorporated. Table 4.3 lists the species involved in the
reduced mechanism with NO2.

Table 2.6: List of species involved in the reduced mechanism with NO2 and without Ar
Mechanism

Reduced mechanism with


NO2

No. of Species

Species List

50

H2, H, O, O2, OH, H2O, HO2, CH, CH2, CH2*, CH3, CH4, CO,
CO2, HCO, CH2O, CH2OH, CH3O, C2H2, H2CC, C2H3, C2H4,
C2H5, C2H6, HCCO, CH2CO, CH2CHO, CH3CHO, C3H3,
pC3H4, aC3H4, aC3H5, C3H6, C3H8, C4H2, n-C4H3, i-C4H3,
C4H4, N, NH, NH2, NO, N2O, HNO, CN, HCN, HNCO,
NCO, NO2, N2

The comparison of different type of product species was done with three different
equivalence ratio values 0.5, 1.0, 1.5. The results were studied in terms of actual error and %
error. It was found that at equivalence ratio = 1.0 the mole fractions were close enough to be
considered as matching. (Except for the main fuel since the fuel was defined as ethylene).
Further comparison was carried out at new values of residence times (0.8 and 1.0 s). The plots
of mole fractions of species, at various equivalence ratio values are given in Figure 2.6. The plot
of percentage errors of species mole fraction at equivalence ratio 1.0 is given in Figure 2.7.
Figure 2.8 shows a similar comparison but with different fuel.

Page 23

Figure 2.6: Mole fraction of different species from two mechanisms with C2H4 as fuel

Figure 2.7: Percentage errors of species mole fraction with C2H4 as fuel

Page 24

Figure 2.8: Mole fraction of different species from two mechanisms with C3H6 as fuel
Reduced mechanism with NO2 and Ar
As a part of the validation process, the following three tests are planned.
1) Laminar Flame Speed test [19]
2) Adiabatic Flame Temperature test [16]
3) Ignition Delay test [17]
All the three tests, the laminar flame speed test, the adiabatic flame temperature and ignition
delay test were performed by the team and are discussed below.

Page 25

1) Laminar Flame Speed


Laminar flame speed is the speed at which a laminar flame propagates through a premixture of fuel and air. Flame speed is a fundamental property of a fuel-air mixture which
strongly influences design parameters of combustion equipment.
Laminar flame speed was validated for propylene fuel. The reduced mechanism with 50
species including NO2 species was tested for flame speed in CHEMKIN. This was compared
with experimental data, Table 2.7 [19]. The mechanism with NO2 and Ar was also compared
with the mechanism without NO2 species.
For validation in CHEMKIN, the pressure was taken as 1 atm, and the temperature was
298 K. The equivalence ratio was varied between 0.6 and 1.5. The model considered was Flame
Speed Calculation model. The results obtained were as follows:
Table 2.7: Laminar flame speed- comparison of simulation and experimental results [19]
Experimental
With NO2 w/o
With Ar w/o NO2 With NO2 and with
Equivalence ratio
(cm/sec)
Ar(cm/sec)
(cm/sec)
Ar( cm/sec)
0.6
14.74
14.52
14.34
0.7
22
23.80
27
23.35
0.8
29.5
32.21
35.02
32.38
0.9
37
38.24
40.14
37.79
1
42
42.54
42.60
1.1
44.5
43.76
46.68
43.73
1.2
44
42.03
41.63
41.66
1.3
41.5
35.39
37.59
35.40
1.4
34
26.33
26.09
1.5
17.82
17.70
Figure 2.9 shows the comparison of the experimental and simulation results of laminar
flame speed and equivalence ratios for propylene air mixtures with NO2 species and without NO2
species. The maximum laminar flame speed of 42-45 cm/sec is observed at an equivalence ratio
in the range of 1.0 to 1.1. It can be concluded that there is good agreement between the
experimental and simulation results except for those at very high equivalence ratio (1.3-1.4).

Page 26

Figure 2.9: Comparison of the experimental and the simulation results for laminar flame speed
with different equivalence ratios

2) Adiabatic Flame Temperature


Adiabatic flame temperature is the temperature that the flame would attain if the net
energy liberated by chemical reaction that converts the fresh mixture into combustion products
were fully utilized in heating those products.
Adiabatic Flame Temperature was tested for ethylene fuel. The reduced mechanism with
50 species, including NO2 species and Ar, was tested for adiabatic temperature in CHEMKIN.
This was compared with experimental data from [16] and with the old mechanism (with Ar and
without NO2).
For validation in CHEMKIN, the pressure was taken as 1 atm, and the initial temperature
was taken as 298 K. The equivalence ratio was varied between 0.5 and 2.0. The model
considered was Equilibrium reactor model. The results obtained are shown in Table 2.8 and
Fig.2.10.

Page 27

Table 2.8 Adiabatic Flame Temperature Comparison of Simulation and Experimental Results [16]
Adiabatic Flame Temperature (K)
Equivalence
Sr.No.
Experimental
with Ar and
With NO2 and
ratio
results
without NO2
Ar
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16

0.5
0.6
0.7
0.8
0.9
1
1.1
1.2
1.3
1.4
1.5
1.6
1.7
1.8
1.9
2

1610
1815
2000
2155
2310
2390
2400
2325
2200
2090
1905

1580
1790
1980
2150
2280
2360
2380
2350
2300
2240
2170
2110
2060
2000
1940
1890

1599
1806
1995
2161
2290
2368
2391
2364
2312
2252
2191
2131
2072
2014
1958
1904

Figure 2.10 compares the experimental and simulation results with adiabatic flame temperature
for both the mechanisms.

Figure 2.10: Comparison of the experimental and the simulation results for adiabatic flame temperature at
various equivalence ratios

Page 28

The maximum adiabatic flame temperature was observed at an equivalence ratio range of 1.01.1. The maximum adiabatic flame temperature was 2391 deg K for simulation with both NO2
and Ar, 2380 deg K for simulation with Ar and without NO2 and 2400 deg K for experimental
results. [16] In all the cases, the maximum temperature was observed slightly at the leaner side of
fuel air mixtures.

3) Ignition Delay
The ignition delay time can be defined as the period between the creation of a
combustible mixture when the fuel is injected in an oxidizing environment, and it sustains onset
of the rapid reaction phase leads to the rise of temperature and pressure.
Ignition delay was tested for propylene fuel. The reduced mechanism with 50 species
including NO2 species and Argon was tested for ignition delay in CHEMKIN. This was
compared with experimental data, Table 2.9 [17].
For validation in CHEMKIN, the pressure was taken as 4 atm, and the temperature was
varied between 1200 K and 1600 K. Fuel composition was C3H6/O2/Ar (3.17% - 7.83% - 89% by
volume). The model considered was closed homogenous reactor. The results obtained were as
follows:

Page 29

Table 2.9: Ignition delay comparison of simulation and experimental results [17]
With NO2 and without
With Ar and without NO2
Experimental
Ar
With Ar and NO2
Ignition
Ignition Delay
Ignition Delay
Ignition Delay
104/T
104/T
Delay 10-6
104/T
104/T
-6
-6
10 sec
10 sec
10-6 sec
(K)
(K)
sec
(K)
(K)
6.25
6.45
6.66
6.89
7.14

57
90
145
235
376

6.38
6.52
6.64
6.82
6.96

100
140
185
375
410

6.25
6.45
6.67
6.9
7.14

71.5
114
184
298
478

6.25
6.45
6.67
6.9
7.14

56.85
90.41
145.12
234.62
376.64

7.4
7.69

596
928

7.11
7.24
7.4
7.57

550
615
870
1285

7.41
7.69
8.33

758
1180
2680

7.41
7.69
8.33

596.04
929.25
2176.21

Figure 2.11 shows the comparison of the experimental and simulation results between the
ignition delay time and 104/T for propylene air mixtures with NO2 species and Ar and without
NO2 and Ar species. Ignition delay is directly proportional for inlet temperature so the maximum
ignition delay occurs at the maximum inlet temperature considered.

Page 30

Figure 2.11: Graphical representation of the experimental and the simulation results ignition
delay time at various temperatures

The above mechanism has been developed but not used so far. This chemical mechanism
will be used in the future for the simulation of air- and steam- assisted flares if time permits.

2.3 CFD Model Development


FLUENT is a state-of-the-art computer program for modeling fluid flow and heat transfer
in complex geometries. Its solver has a wide span of modeling capabilities, for example, steadystate or transient flows; heat transfer, including forced, natural, and mixed convection, conjugate
(solid/fluid) heat transfer, and radiation; inviscid, laminar, and turbulent flows; and volumetric
sources of mass, momentum, heat, and chemical species. Furthermore, FLUENT can simulate
the mixing and reaction of chemical species, including homogeneous and heterogeneous
combustion models and surface deposition/reaction models. Basically, the Navier-Stokes

Page 31

equations as well as equations for mass, energy and species transport are needed to be solved.
The conservation equations of mass, momentum and energy in a time-averaged steady-state
format are given as follows.

u i S m
x i

(2.1)

S h
c
u'
T'
p
i
x

u i u j g j

ij - u'i u' j Fj
x i
x j
x i

c p u i T
x i
x i

(2.2)

(2.3)

Where, ui, T and P are the velocity components, temperature and pressure, respectively. ij is
the symmetric stress tensor defined as

u j u i 2 u k
ij


x x 3 ij x
i
j
k

(2.4)

The source terms (Sm, Fj and Sh) are used to include the contributions of mass, momentum
and energy from the other phases. is the viscous dissipation and is the heat conductivity.
The equation for species transport is

u i C j D j C j - u'i C' j S j ,
x i
x i
x i

(2.5)

where Cj is the mass fraction of the species (j) in the mixture, and Sj is the source term for this
species. Dj is the diffusion coefficient. The terms of u' u' , cpu' T' , and u'
i

Page 32

C' j

represent the

Reynolds stresses, turbulent heat fluxes and turbulent concentration (or mass) fluxes; each of
them should be modeled properly if the flow is turbulent.
The CHEMKIN mechanism can be interfaced with the software FLUENT to perform
chemistry and flame calculations at both steady and unsteady state. The output file of
CHEMKIN can be exported to Fluent 6.3.26 to further model the combustion.

Geometry Creation and Boundary Conditions


Air-Assisted Flare Geometry

The detailed structure of flare stack and flare tip is shown in Fig. 2.12A. The geometry
of the air-assisted flare as well as the computational domain is constructed. As seen in Fig.
2.12B, the computational domain has a width of 30 m and a height of 30 m. The flare has a stack
of 10 m and is located at 5 m from the upstream of the crosswind. In this way, a sufficient space
can be applied to examine the effect of crosswind on the flare profile.
Great effort has been made to create the geometry of the flare burner. Due to the extreme
complicity of the actual structure, it is impossible to simulate the detailed flow from many small
jet holes. Simplification is made to introduce the waste gas and air flow without sacrificing the
major feature of the burner. Nine spider legs are created for waste gas outlet. Figure 2.12B
shows the tip of the flare burner, and both flow rate and the jet velocity will be matched to the
actual test.
In order to match the waste gas flow rate, the geometry of flare tip has been modified.
However, no change was taken place in computational domain. The finalized geometry contains
the following key features. The domain is made up of 30 m 30 m enclosed box. The flare stack

Page 33

is placed 5 m away from the left of the domain and its height is 10 m. The big domain has been
chosen to consider the entire flame structure.

At the left side of domain, the velocity inlet boundary condition is applied, which
considers the effect of cross wind in the computation. At the bottom of the domain, slip wall
boundary condition is applied to simulate a smooth flow. The boundary conditions on all other
sides are given as pressure outlet. In this simulation the spider shaped burner is considered as
given in the comprehensive flare study document. Rectangular slit is created for waste gas flow
to match the exact waste gas outlet area. The flare tip is divided in three parts:
1. Fuel/waste gas outlet
2. Air outlet
3. Spider wall
Velocity inlet boundary condition is applied at the flare tip for fuel and air flows and the
rest of the portion is defined as spider wall.

Figure 2.12A: Air-Assisted Flare stack and flare tip [6, 23]

Page 34

Waste Gas Inlet

Air Inlet

Figure 2.12B: Computational domain

After the computational domain was created, the next step was to generate a mesh. In
this study, Gambit 2.3.16 was used for the meshing. Different size functions were used to create
the mesh. The final meshed geometry contains 0.77 million cells and 0.70 million nodes. The
number of the grids is a result after balancing the computational time and the simulation
uncertainty.
The geometry and boundary conditions have been described in the previous section. The
modeling to study the behavior of air-assisted flare tested was done in Gambit. Effort has been
made to create similar geometry to that one tested, but to reduce the computational time and
meshing complexity we have created simple geometry for air-assisted flare. The geometries has
been revised slightly many times in order to make the simulation more accurate.
In this study, Gambit 2.3.16 is used for the meshing. Firstly, the base of the domain is
meshed. Different size functions and boundary layers are used to create structured and linked
mesh. Then the meshed base is extended up to the tip of the flare. During creating the mesh on

Page 35

each face skewness is monitored and kept skewness below 0.45. The entire volume is meshed
using cooper algorithm. The tip of flare is meshed using very refined mesh. Meshing is done in
such a way that the aspect ratio will be equal to one at tip of flare. Total nine spiders are created
for fuel outlet. Three pilots are placed in front of spider. There was no fuel burning through the
pilot due to the high speed of the assisted air. In order to avoid that flame bridge (Wall) has been
created between spider and the pilot. The meshed tip of flare is shown as below. The complete
meshed domain contains one million cells.

Steam-Assisted Flare Geometry


Lamar university was provided with the approximate layout of the steam assisted flare
geometry, as shown in Figure 2.13. The main difficulty in realization of the steam assisted flare
was in the creation of steam nozzel and related mesh generation. A closeup of the steam nozzel
CAD is shown in Figure 2.14.

Page 36

Figure 2.13: Schematic of steam-assisted flare

Figure 2.14 CFD realization of steam-assisted flare

Page 37

Physical/Turbulence Models
In general, the flare flow is turbulent due to the relatively large exit diameter and high jet
velocity. The type of flow can be predicted more accurately with the Reynolds number which is
related to the flow velocity and system dimension. Turbulent flows are characterized by highfrequency fluctuating velocity fields, which result in the Reynolds stresses. The turbulence
enhances the mixing of transported quantities such as momentum, energy, and species
concentration, and affects the chemical reaction process. Therefore, a turbulence model is
needed to simulate the flare with the chemical kinetics playing a dominative role in flare
reactions.

There are many turbulence models available in the commercial software package
FLUENT. The most common one is the standard k- model. The turbulent models available
also include the RNG k- model, k- model, and the shear-stress transport (SST) k- model.
The RNG k- model was derived using renormalization group theory. It uses the effective
viscosity to account for low-Reynolds-number effects. Theoretically, this model is more
accurate and reliable than the standard k- model. The standard k- model is an empirical model
based on transport equations for the turbulence kinetic energy (k) and the specific dissipation rate
(). The low-Reynolds-number effect is accounted for in the k- model. The SST model is
mixture of the k- model and the k- model.
The standard k- model is considered the most robust for a wide range of applications.
The standard k- model, which, based on the Boussinesq hypothesis, relates the Reynolds
stresses to the mean velocity as

Page 38

u u j 2
kij
- u'i u'j t i
x j x i 3

(2.6)

where k is the turbulent kinetic energy, and t is the turbulent viscosity given by

t C k 2 /

(2.7)

where C is a constant and is the dissipation rate. The equations for the turbulent kinetic energy
(k) and the dissipation rate () are:

ui k t k G k .
x i
x i
k x i
2

ui t C1G k C2 .
x i
x i
x i
k
k

(2.8)

(2.9)

The term Gk is the generation of turbulent kinetic energy due to the mean velocity gradients. The
constants C1, C2, C, k, and used are: C1 = 1.44, C2 = 1.92, C = 0.09, k = 1.0, and =
1.3. Note that the constants adopted in the turbulence model may not be the most appropriate
values for the current application. Usually these constants need to be tuned for different flow
physics such as separated flow and low-Reynolds number flow, etc. Since a better knowledge is
needed on what values these turbulence constants should be for the current application, the
values of these constants will be kept unchanged unless there are strong experimental evidences
to justify a change.
The above k- model is mainly valid for high Reynolds number fully turbulent flow.
Special treatment is needed in the region close to the wall. The enhanced wall function is one of
several methods that model the near-wall flow. In the enhanced wall treatment, a two-layer

Page 39

model is combined with the wall functions. The whole domain is separated into a viscosityaffected region and a fully turbulent region by defining a turbulent Reynolds number, Rey,
Re y yk1/2 /

(2.10)

where k is the turbulent kinetic energy and y is the distance from the wall. The standard kmodel is used in the fully turbulent region where Rey > 200, and the one-equation model is used
in the viscosity-affected region with Rey < 200. The turbulent viscosities calculated from these
two regions are blended to make the wall functions applicable throughout the entire near-wall
region.
One of the more successful recent developments is the realizable k- model. As detailed
below, this model contains a new transport equation for the turbulent dissipation rate (). In
addition, a critical coefficient of the model, C, is expressed as a function of mean flow and
turbulence properties, rather than assumed to be constant as in the standard model. This allows
the model to satisfy certain mathematical constraints on the normal stresses consistent with the
physics of turbulence (realizability). The realizable k- model is substantially better than the
standard k- model for many applications. In flare simulation, the cross wind can impose a
significant effect on the shape as well as the efficiency of flare. Furthermore, the downwash of a
flare jet can be very important to sustain the flare. To predict the effect of cross winds and
downwash of flame, the realizable k- model will be adopted in this study, and it is expected this
model will produce more reasonable results. The transport equations of the realizable k- model
are given as below.

k ku j t
t
x j
x j
k

G k G b YM Sk
x j

Page 40

(2.11)

u j t
t
x j
x j

C1 C3 G b C (2.12)
C1S C 2
k
k
x i

In the above equations

(2.13)

where Gk is the generation of turbulent kinetic energy due to the mean velocity gradients,
Gb is the generation of turbulence kinetic energy due to buoyancy
YM is the contribution of the fluctuating dilatation in compressible turbulence to the
overall dissipation rate.
The constants C1, C2, k and are 1.44, 1.92, 1.0, and 1.2, respectively.
Several turbulence models have been tested in the preliminary study. The temperature
contours with the realizable k- model are more reasonable than other turbulence models. The
realizable k- model can also be successful to show the phenomena of flame downwash.
However, the simulation results should be eventually validated with experimental data. When
the field data become available, comparison between the numerical simulation and actual
measurement needs to be made. In case the simulation results do not agree with the field data
well, more turbulence models, such as the realizable k- model with enhanced wall treatment
should be tested. Note that the flare simulations can be remarkably affected by chemical kinetics
and the turbulence model is only partially contributing to the results. Therefore, the final
solution will be a proper combination of turbulence modeling and chemical kinetics.

Chemistry Model Selection and Model Parameters

Page 41

Two types of combustion/chemical reaction models are being considered: Eddydissipation finite-rate model and non-premixed combustion (PDF) model.
PDF vs. EDC CFD Models
Two different models, EDC and PDF were used to run the test cases: (1) Non Premixed
Model (PDF Transport and Mixture Fraction); and (2) EDC (Eddy Dissipation Model- Species
Transport). A comparison of the two modeling approaches is further summarized below.
Table 2.10: Comparison of the two modeling approaches
Species
Model
EDC
model
PDF
model

Species
Transport
Non
Premixed

TurbulenceChemistry
Interaction

Mechanism

EDC

50 Species

PDF

50 Species

Viscous Model
k-Epsilon
(realizable)
k-Epsilon
(realizable)

Numerical
Solution
Method
Green Gauss
Cell based
Green Gauss
Cell based

To run the cases in non-premixed combustion model we need to create pre-PDF which
contains the required mean mixture fractions of each species involved in combustion. PDF table
is made up from number of flamelets. These flamelets are embedded together to generate PDF
table. The fuel composition is given during the generation of flamelets. However, in EDC model
the species equations are solved for each species. The mesh used in both the simulation case is
same. The 50 Species reduced mechanism is used in simulation. The time required to obtain the
converged results using the PDF model is much less as compared to the EDC model.
Eddy-dissipation finite-rate model
When the user chooses to solve conservation equations for chemical species, FLUENT
predicts the local mass fraction of each species, Yi, through the solution of a convectiondiffusion equation for the ith species. This conservation equation takes the following general
form:

Page 42

(2.14)
where Ri is the net rate of production of species by chemical reaction (described later in this
section) and Si is the rate of creation by addition from the dispersed phase plus any user-defined
sources. The reaction rates that appear as source terms in Eq. 5.14 are computed in FLUENT by
one of three models:

Laminar finite-rate model: The effects of turbulent fluctuations are ignored, and reaction
rates are determined by Arrhenius expressions.

Eddy-dissipation model: Reaction rates are assumed to be controlled by the turbulence,


so expensive Arrhenius chemical kinetic calculations can be avoided. The model is
computationally cheap, but, for realistic results, only one or two step heat-release
mechanisms should be used.

Eddy-dissipation-concept (EDC) model: EDC model is an extension of the Eddydissipation model. Detailed Arrhenius chemical kinetics can be incorporated in turbulent
flames. However, typical reaction mechanisms are invariably stiff and their numerical
integration is computationally costly. Hence, the model should be used only when the
assumption of fast chemistry is invalid, such as modeling the slow CO burnout in rapidly
quenched flames, or the NO conversion in selective non-catalytic reduction (SNCR).

The generalized finite-rate formulation is suitable for a wide range of applications


including laminar or turbulent reaction systems, and combustion systems with premixed, nonpremixed, or partially-premixed flames.
Non-premixed combustion (PDF) model

Page 43

Non-premixed modeling involves the solution of transport equations for one or two
conserved scalars (the mixture fractions). Equations for individual species are not solved.
Instead, species concentrations are derived from the predicted mixture fraction fields. The
thermo-chemistry calculations are preprocessed and then tabulated for look-up in FLUENT.
Interaction of turbulence and chemistry is accounted for with an assumed-shape Probability
Density Function (PDF).
The non-premixed modeling approach has been specifically developed for the simulation
of turbulent diffusion flames with fast chemistry. This approach is valid whenever nonequilibrium effects such as extinction, reignition, lift-off and blow-out are not important, and it
greatly simplifies the chemistry modeling of any combustion system. For such systems, the
method offers benefits over the eddy-dissipation formulation. The non-premixed model allows
intermediate (radical) species prediction, dissociation effects, and rigorous turbulence-chemistry
coupling. The method is computationally efficient in that it does not require the solution of a
large number of species transport equations. This model is implemented in Fluent such that
chemistry calculations are also preprocessed and tabulated. When the underlying assumptions are
valid, the non-premixed approach is preferred over the eddy-dissipation formulation.
In a non-premixed combustion model, the mixture fraction concept plays a vital role.
Considering certain assumptions, the instantaneous thermo-chemical state of the fluid is related
to a conserved scalar quantity known as mixture fraction f. First, the mass fraction of species can
be defined as

(2.15)

Consider a mixture of pure waste gas, so mass fraction of waste gas propylene C3H6 (w) = 1. The
mass fraction of carbon C (ZC) = 0.86, and the mass fraction of hydrogen H (ZH) = 0.14. The

Page 44

elemental mass fractions remain constant throughout all the reactions. In non-premixed
combustion model, flame is considered as co-flow of fuel and oxidizer. In such mixture, the
mixture fraction f for element n at a specific point can be given as:

(2.16)

When two equations need to be solved in non-premixed combustion model: Mean mixture
fraction equation , and mixture fraction variance equation
the mean mixture fraction

. The conservation equation for

is given below:

(2.17)

The conservation equation for the mixture fraction variance

is given below:

(2.18)
where
- User defined source term
- Source term due solely to transfer of mass into the gas phase from reacting particles
The constants

, and

are 0.85, 2.86, and 2.0, respectively

After that, the probability density function (PDF), written as

can be considered as

the fraction of time that the fluid spends in the vicinity of the state f.

(2.19)

where

is the time scale, and

shape of the function

is the amount of time that f spends in the

band. The

depends on the nature of the turbulent fluctuations in f. In

Page 45

practice,

is unknown and is modeled as a mathematical function that approximates the

actual PDF shapes that have been observed experimentally. Figure 2.15 shows the graphical
description of the probability density function.

Figure 2.15: Graphical description of the probability density function,


Non-premixed model parameters
The parameters used for the non-premixed combustion simulation are given below:
Table 2.11: Parameters and settings for non-premixed combustion model:
State Relation

Steady Flamelet

Energy Treatment

Non-adiabatic

Number of Grid Points in Flamelet

100

Maximum number of flamelets

30

Initial Scalar Dissipation (1/s)

0.01

Scalar Dissipation Step (1/s)

Table 2.12: Parameters for PDF table generation in non-premixed combustion model:
Number of Mean Mixture Fraction Points
100
Number of Mixture Fraction Variance Points
50
Maximum number of Species
50
Number of Mean Enthalpy Points
41
Minimum Temperature (K)
288

Page 46

CFD Model Calibration


The CFD modeling was checked against the wind tunnel data from the University of
Alberta [24]. The schematic of a closed-loop wind tunnel facility (all dimension in meters) at the
University of Alberta is given in Fig. 2.16. The computational domain is simplified as in Figure
5.6. The diameter of the jet is taken as 0.0221 m. The Flare stack is surrounded by a cylinder of
0.5 m diameter to predict the smooth flame phenomenon through the Jet. Velocity inlet
boundary condition is applied at cross wind inlet (Left of the Box) and Jet Inlet. Pressure outlet is
applied at the extreme right surface of the box to predict the outlet phenomenon. Remaining
surfaces are defined as wall. Jet velocity is 2.11 m/s however the wind velocity is 8.27 m/s.
Mean mixture fraction is given 1 at the fuel inlet. Table 2.13 listed the important parameters in
simulation.

Fig. 2.16: Schematic of a closed-loop wind tunnel facility (all dimension in meters) at the
University of Alberta.

Figure 2.17: Computational domain for validation with wind tunnel experiments.

Page 47

Table 2.13: Parameters used in wind tunnel simulation


Jet
Intensity = 15%

Hydraulic Dia. = 0.0221

Intensity =0.2%

Cross wind
Hydraulic Dia. = 1.94

Structured mesh has been created using cooper algorithm and different size functions.
The meshed geometry contains 0.62 million cells and 0.65 million nodes. To study the
downwash phenomenon of the flame, dense mesh has been used near the flare stack. The wind
tunnel geometry (top) and the structured mesh used in CFD (bottom) are shown in Fig. 2.18.

(a) Front View of Meshed Geometry

(b) Meshed Geometry


Figure 2.18: Mesh for simulation of flare in wind tunnel

Page 48

Table 2.14 lists the components of fuel as well as the flow rate. Table 2.15 shows the
major emissions of flare in wind tunnel simulation. The flare combustion efficiency calculations
are listed in Tables 2.16. To understand the flare combustion, Fig. 2.19 shows the temperature
profile in the central plane. The contours of different species are given in Fig. 2.20.
Table 2.14: Parameters used in wind tunnel simulation
Inlet Species
Species

Flow Rate(Kg/s)

Carbon In

CH4

4.82E-04

3.62E-04

CO2

1.07E-05

2.91E-06

C2H4

1.85E-06

1.58E-06

C2H6

1.92E-05

1.54E-05

Total

5.14E-04

3.81E-04

Table 2.15: Major emissions of flare in wind tunnel simulation


Emissions
Species

Flow Rate (Kg/s)

Normalized
Flow Rates(Kg/Kg)

Carbon
In(Kg/s)

Normalized
Carbon

CH4
CO2

1.42E-06
1.28E-03

2.76E-03
2.49E+00

1.07E-06
3.50E-04

1.06E-06
3.47E-04

CO

7.95E-05

1.55E-01

3.41E-05

3.38E-05

CH2O
NO
HO2
OH
Total

3.42E-17
2.68E-06
4.03E-10
4.50E-08
1.37E-03

6.66E-14
5.21E-03
7.84E-07
8.76E-05
2.66E+00

1.37E-17
0
0
0
3.85E-04

1.36E-17
0.00E+00
0.00E+00
0.00E+00
3.81E-04

Table 2.16: Flare efficiency calculation


Total Carbon In

38.14

Total Carbon Out

38.47

Combustion Efficiency

91.65%

Mass Balance Error

-0.858%

Page 49

Figure 2.19: Temperature profile of flare in wind tunnel

1.

Contours of Mass fraction of 'NO'

3.

Contours of Mass fraction of 'OH'

5.

Contours of Mass fraction of 'CH4'

7.

2.

4.

6.

Contours of Mass fraction of 'CO2'

Contours of Mass fraction of 'CH2O'

Contours of Mass fraction of 'CO'

8.

Page 50

Contours of Mass fraction of 'C2H4'

Contours of Mass fraction of 'HO 2'

Figure 2.20: Contours of different species of flare simulation in wind tunnel

3. RESULTS
3.1 Modeling Air-assisted Flare Cases
A new geometry was created to simplify the tip geometry so that the computation time
can be reduced. Unlike previous geometry, which had an assembly of jet spiders for fuel flow, a
concentric ring was used in the new geometry. This helps in keeping the fuel distributed over the
total flare area, and at the same time simplifies the geometry and hence the simulation. Figure
3.1 shows the computational domain and the flare with pilot tip, fuel inlet and air inlet.

Figure 3.1: Computational domain and the flare with pilot tip, fuel inlet and air inlet

Page 51

Tulsa air-assisted flare test cases were run using the geometry described in Section 6.3
[22]. The conditions are as provided in Tables 6.16 taken from [6, 23]. The boundary conditions
are given in Table 3.1. The different flow velocities, LHV and excess air factor used to simulate
each case is listed in Tables 3.2 and 3.3.

Table 3.1: Conditions used for air-assisted flare cases

Actual Vent Gas (VG) Flow Rates


Test
Point

Propylene TNG

Nitrogen

Total

LHV

Air Flow
Rate

Excess Air
Factor

Cross
Wind
(MPH)

lb/hr

lb/hr

lb/hr

lb/hr

Btu/scf

lb/hr

A1.1

918.88

0.00

0.00

918.88

2107.71

149173.00

11.00

12.70

A2.1

355.02

0.00

0.00

355.02

2125.45

83818.00

15.90

12.80

A2.3

352.14

0.00

0.00

352.14

2108.22

88791.00

17.00

10.10

A2.4

352.87

0.00

0.00

352.87

2112.57

148799.00

28.50

10.00

A2.5

354.71

0.00

0.00

354.71

2123.55

119580.00

22.80

13.30

A5.3

71.26

7.55

271.37

350.18

341.87

32876.17

28.00

2.50

Table 3.2: Boundary Conditions, flow velocities, LHV and excess air factor for Air-Assisted
Flare Cases
Turbulent
Velocities
Intensities
Excess
Test
Fuel
Cross
Air
Air
Air
Assist,
Pilot
LHV
Point
Cross
Jet
Wind
Assist
Factor
Pilot
Wind
and Jet
m/s
m/s
m/s
m/s
Btu/scf
A1.1
A2.1
A2.3
A2.4
A2.5
A5.3

0.43
0.17
0.17
0.17
0.17
0.23

0.19
0.19
0.19
0.19
0.19
0.19

5.69
5.72
4.51
4.49
5.94
1.12

23.12
12.99
13.76
23.06
18.53
5.10

10.00%
10.00%
10.00%
10.00%
10.00%
10.00%

Page 52

5.00%
5.00%
5.00%
5.00%
5.00%
5.00%

2107.71
2125.45
2108.22
2112.57
2123.55
341.87

11.00
15.90
17.00
28.50
22.80
28.00

Table 3.3: Boundary Conditions Air-Assisted Flare Cases


Boundary Conditions
Assisting Air

Fuel (Pure Propylene) Cross wind

Velocity (m/s)

12.99

0.1656

5.74

Turbulence Intensity

5%

5%

5%

The modeled DRE/CE results and comparison with the measured values are given in Section 3.4.
As seen in Table 3.4, even at a relative high CE (e.g., 77%), significant amounts of
formaldehyde, ethylene, and HOX are also predicted.
Table 3.4: Normalized Emission Rates and Carbon Distribution
Normalized Emission Rates (kg/kg C3H6 in)
Species
A1.1
A2.1
A2.3
A2.4
A2.5
-01
-01
-01
-01
CO
2.86 10
1.90 10
1.25 10
1.29 10
4.03 10-01
THC
2.72 10-01 2.78 10-01 1.71 10-01 2.15 10-01 2.93 10-01
CH2O
1.72 10-02 1.21 10-02 7.16 10-03 4.06 10-03 1.99 10-02
C2H4
1.08 10-02 1.27 10-02 1.18 10-02 1.17 10-02 1.77 10-02
HOX
8.41 10-03 8.07 10-03 4.97 10-03 4.71 10-03 1.48 10-02
Carbon Distribution (%)
CO2
59.98%
63.97%
77.18%
72.42%
52.54%
THC
25.74%
26.55%
16.58%
21.11%
27.31%
CO
14.28%
9.48%
6.24%
6.47%
20.15%

A5.3
1.29 10-01
2.71 10-01
1.03 10-02
6.62 10-03
7.18 10-03
66.91%
26.48%
6.61%

3.2 Modeling Steam-assisted Flare Cases


Theory and concept
Steam assisted flares are designed to dispose of heavier waste gases which have a greater
tendency to smoke. In order to prevent incomplete combustion, steam is injected into the waste
stream using peripheral steam rings, center steam sprayers, and/or inner induction tubes. The
injection of steam has two principal effects:

High-pressure steam flow causes turbulence in the waste stream which improves mixing
and therefore improves combustion efficiency.

Page 53

Additional air is induced into the waste gas providing the oxygen necessary for
augmented smokeless capacity.
Steam flares are typically used in applications where the customer has high-pressure

steam available on site [25]. CFD modeling will be done in three parts, which are mentioned
below.
1. Simulation of all steam assisted flare test with varying LHV, without any center or upper
steam.
2. Second phase would include introduction of center steam to cover all the cases tested in
Tulsa.
3. Third phase would include introduction of both center and upper steam.

Simple Geometry
Simple geometry consists of a flare stack, enclosed in a box and the mixture of fuel
(propylene) and Steam is passed through the flare. This geometry was made because when we
are using PDF transport model. We can define only two inlet streams fuel and air. There is no
way to define a separate stream for steam in the PDF model so centre steam and upper steam is
mixed with the propylene and passed through the flare. Total flow passed through flare is 6657
lbs/hr. The simple geometry is as shown in Fig.3.2.

Page 54

Flare Stack

Fuel + Steam Inlet

Fig. 3.2 Steam Assisted Flare- Simple Geometry

Complex Geometry
This geometry consists of a 20 upper steam nozzles, centre steam nozzle and flare stack.
This geometry is used to simulate the flow through the upper steam nozzles. Mixture of fuel and
steam is passed through upper steam and flare separately. Total flow rate is divided in such a
way that 43% mixture will go through flare and remaining 57% mixture will pass through upper
steam nozzles. 2863 lbs/hr flow rate of mixture of fuel and steam is passed through flare and
3794 lbs/hr flow rate of mixture of fuel and steam is passed through upper steam nozzles. The

Page 55

complex geometry is as shown in Fig.3.3. The operating conditions for Case S1.5 are given in
Tables 3.5 and the PDF model parameters are shown in Tables 3.6 and 3.7.

Figure 3.3: Steam Assisted Flare with Complex Geometry

Table 3.5: Operating conditions for case S1.5


Test
Geometry
point

Actual vent gas Actual


Actual steam flow
(VG) flow rates vent
rates
CZHV
gas
C3H6 TNG N2
Center Upper Total
LHV
lb/hr lb/hr lb/hr Btu/scf Btu/scf lb/hr

S1.5

Simple/
2337 0.00 0.00
Complex

2145

405

Page 56

526

lb/hr

Assist
Wind Ambient
ratio
Steam
Speed Temp
/Air
VG flow
lb/hr
MPH Deg. F
rate

3794 4320

1.85

8.0

79.6

Table 3.6: Non-premixed (PDF) model parameters


State Relation
Energy Treatment
Max number of flamelets
Initial Scalar Dissipation
Scalar Dissipation Step
Initial Number of Grid points in Flamelet
Maximum Number of Grid points in Flamelet
Maximum Change in value ratio
Maximum change in slope ratio

Steady Flamelet
Non-adiabatic
50
0.01
5
4
60
0.5
0.5

Table 3.7: PDF table generation parameters


Number of Mean Mixture Fraction Points
Number of Mixture Fraction Variance Points
Maximum number of Species
Number of Mean Enthalpy Points
Minimum Temperature (K)

100
40
50
41
288

The comparison of DRE/CE among the simple and complex geometry predictions as well
as measured data are given in Table 3.8. Speciated emission rates are shown in Table 3.9.

Table 3.8: Comparison of data and predicted DRE and CE using the PDF Approach

Case #
CE (%)
DRE (%)

CFD
Experimental
CFD
Experimental

S1.5
Simple Geometry
100
99.9
100
99.99

S1.5
Complex Geometry
99.9
99.9
100
99.99

Page 57

Table 3.9: Speciated Emission Rates and Carbon Distribution


S1.5
S1.5
Case #
Simple Geometry
Complex Geometry
Calculated Emission Rates (lbs/lbs C3H6 in)
CO2
3.14 10
3.14 10
CO
1.51 10-09
2.50 10-04
THC
1.78 10-16
1.61 10-08
CH2O
0.00 10
1.23 10-11
C3H6
0.00 10
1.05 10-13
C2H4
0.00 10
5.33 10-11
HOX
0.00 10
1.46 10-04
Carbon Distribution
CO2
99.9%
99.987%
C3H6
0.00%
0.000%
CO
0.01%
0.013%
THC
0.00%
0.000%

Temperature Contours

Contours of Mass Fraction of CO2

Contours of Mass Fraction of C3H6

Contours of Mass Fraction of CO

Figure 3.4: Case S1.5 contours with simple geometry

Page 58

Temperature Contours

Contours of Mass Fraction of CO2

Contours of Mass Fraction of C3H6

Contours of Mass Fraction of CO

Figure 3.5: Case S1.5 contours with complex geometry

Even though the DRE and CE are almost same for both geometries, the shape and
deflection are different, Figures 3.4- 3.5.

3.3 Parametric Study for Air and Steam-Assisted Flares


Parametric Study for Air-Assisted Flare Using the EDC Approach
As turbulent intensity (TI) of vent gas, air assist etc. decreases, DRE and CE increase
(See Table 3.10). The use of very low values of TI (e.g., 0.1%) may not be appropriate for
assisted air; but it may still be appropriate for the fuel. That will be the subject of the next
parametric study.

Page 59

Table 3.10: Case A1.1 Turbulence intensity parametric study


Turbulence
5% (Jet)
0.1% (Jet)
5% (Jet)
Intensity

Measured

10% (Cross wind) 10% (Cross wind)

2% (Cross wind)

DRE

78.65%

85.12%

79.10%

98.05%

CE

59.98%

71.66%

60.25%

96.72%

Fig. 3.6: Comparison of temperature contours with different turbulent intensities


Change in TI values for crosswind has negligible effect on DRE/CE. No visible change in
flame profile or deflection with change in crosswind TI values (Fig. 3.6). However, in the follow
up parametric study, the TI for cross wind can be further reduced.

Base Case and Testing of Effect of Turbulence Intensity (TI) on Flare Efficiency Using the
PDF Approach
Case A2.1 from the Tulsa flare test plant was used as the baseline case and to test the
effect of turbulence intensity on flare efficiency. The parameters used for the non-premixed

Page 60

combustion simulation are given in Tables 3.11-3.13. The other boundary conditions and
turbulence parameters were kept same as for the EDC model simulations.
Table 3.11: Parameters and settings for non-premixed combustion model:
State Relation

Steady Flamelet

Energy Treatment

Non-adiabatic

Number of Grid Points in Flamelet

100

Maximum number of flamelets

30

Initial Scalar Dissipation (1/s)

0.01

Scalar Dissipation Step (1/s)

Table 3.12: Parameters for PDF table generation in non-premixed combustion model:
Number of Mean Mixture Fraction Points
100
Number of Mixture Fraction Variance Points
50
Maximum number of Species
50
Number of Mean Enthalpy Points
41
Minimum Temperature (K)
288

Table 3.13: Operating conditions for Case A2.1


Fuel velocity
Air velocity
Cross wind velocity
Fuel
LHV value

0.1656
m/s
12.99
m/s
5.74
m/s
Propylene
2125.45 BTU/scf

While simulating complex combustion process in a turbulent environment, parameter like


Turbulent Intensity (TI) plays an important factor. The effect of TI of fuel can easily affect the
extent of combustion and hence the flare efficiencies. A parametric study was run to study the
effect of TI of the fuel and the assisting air over the flare efficiencies. For this purpose Test Case
A2.1 was taken as the base case and then 5 different values of TI were used. The values used
were given in Table 3.14.

Page 61

Table 3.14: Turbulence Intensity Used for Parametric Study


Turbulent Intensities (%)
Cases

0.10

1.00

5.00

10.00

15.00

Figures 3.7-3.9 show the contours of temperature, mass fraction of CO2 and N2O at
different values of TI. From the three contours, no major difference in the flame temperature or
composition of the flame can be observed.

Fig. 3.7: Contours of static temperature at different TI values (K)

TI = 0.1%

TI = 10.0%

TI = 1.0%

TI = 15.0%

Fig.3.8: Contours of mass fraction of CO2 at different TI values

Page 62

TI = 5.0%

TI = 0.1%

TI = 1.0%

TI = 5.0%

TI = 10.0%

TI = 15.0%

Fig.3.9: Contours of mass fraction of NO2 at different TI values


To further observe any noticeable effect of the TI value on the flare, the emissions data
and the flare efficiencies (Combustion Efficiency and Destruction and Removal Efficiency) were
calculated, and Tables 3.15 and 3.16 list the results.
Table 3.15: Emissions (kg/s) of Species at Different TI Values Using the PDF Approach (Case
A2.1)
Species
TI = 0.1
TI = 1.0
TI = 5.0
TI = 10.0
TI = 15.0
-06
-06
-06
-06
OH
5.54 10
6.93 10
7.28 10
7.02 10
4.45 10-06
HO2
7.57 10-09
9.47 10-09
9.95 10-09
9.59 10-09
6.08 10-09
CO
2.01 10-05
2.51 10-05
1.63 10-05
2.54 10-05
1.61 10-05
-01
-01
-01
-01
CO2
1.41 10
1.43 10
1.51 10
1.61 10
1.32 10-01
CH2O
2.88 10-15
3.57 10-15
3.75 10-15
3.61 10-15
2.30 10-15
C2H2
8.88 10-15
1.15 10-1
1.21 10-14
1.17 10-14
7.22 10-15
CH2CO
7.11 10-18
8.97 10-18
9.43 10-18
9.09 10-18
1.18 10-17
-18
-18
-18
-18
C3H6
5.19 10
6.57 10
6.91 10
6.66 10
4.18 10-18
N
1.28 10-11
1.66 10-11
1.75 10-11
1.69 10-11
2.19 10-11
NH
3.04 10-13
3.83 10-13
3.86 10-13
3.72 10-13
4.85 10-13
-05
-05
-05
-05
NO
5.15 10
6.13 10
6.47 10
6.36 10
4.34 10-05
N2O
3.24 10-09
4.04 10-09
4.24 10-09
4.09 10-09
2.60 10-09
HNO
7.29 10-11
0.00 10-11 9.56 10-11
9.21 10-11
5.96 10-11

Page 63

Table 3.16: Calculated efficiencies using the PDF approach (Case A2.1)
TI (%)
DRE

0.1

Calculated Efficiencies
1
5

100.00%

100.00%

100.00%

100.00%

100.00%

CE

99.98%

99.97%

99.98%

99.98%

99.98%

10

15

Experimental
97.15%
95.54%

The parameter study of TI from 0.1 to 15% in the PDF model does not show any significant
impact on DRE and CE.

3.4 Comparison of CFD Prediction and Flare Test Data


The report summarizes the comparison with analytical results generated from field
sampling at John Zink facility, Tulsa, Oklahoma. Modeled CE, DRE values were compared vs.
Aerodyne, IMACC, Telops and TRC data collected during the TCEQ Flare tests in Tulsa, OK.

Comparison of the EDC model with Measured Data for Air-Assisted Flares
Figs. 3.10 -3.11 show the DRE and CE values as a function of assisted air flow rate.
Series A2 was simulated using EDC model; however series A3 and A5 were simulated using
PDF transport model.

Page 64

Fig. 3.10: DRE as a function of air assist flow rate

Fig. 3.11: CE as a function of air assist flow rate

Fig.3.12- Fig.3.13 present DRE and CE as a function of lower heating value (LHV). In
general, the EDC model under- predicts DRE by 6% to 19% with an average of 12%. It underpredicts CE by 12% to 39% with an average of 25%. Comparing the EDC results with measured
results, DRE is within the uncertainty limits (19%). While CE is on average reasonably within

Page 65

the tentative uncertainty limit (23%); predicted CEs in many occasions go beyond the stated
uncertainty limit [6, 23, 26, 27].

Fig. 3.12: DRE as a function of LHV

Fig.3.13: CE as a function of LHV

Page 66

Table 3.17: Comparison of predicted DRE/CE with measured data using the EDC approach
Destruction and
Removal Efficiency
Measured
CFD

Test
Point

Combustion Efficiency
Measured

CFD

A1.1

98.06%

78.65%

96.72%

59.98%

A2.1

97.15%

84.14%

95.54%

63.97%

A2.3

96.19%

87.42%

94.02%

77.18%

A2.4

92.26%

81.82%

87.64%

72.42%

A2.5

95.09%

82.95%

91.84%

52.54%

A5.3

82.32%

76.11%

78.84%

66.91%

Comparison of the PDF model with Measured Data for Steam-Assisted Flares
Nine steam-assisted flare cases were simulated using the PDF approach. The conditions are
given in Table 3.18. The geometry used for simulating steam flare cases is described in Figure
3.3 (complex geometry). Case S1.5 was simulated using both simple and complex geometries.

Table 3.18: Conditions used for steam-assisted flare cases


Test
Point

Actual Vent Gas (VG) Flow Rates

Actual Steam Flow Rates

Assist Ratio

Wind
Speed

C3H6

TNG

N2

Total

LHV

Center

Upper

Total

lb/hr

lb/hr

lb/hr

lb/hr

Btu/scf

lb/hr

lb/hr

lb/hr

Steam /
VG Flow Rate

S1.5

2337

0.0

2,337

2,145

526

3,794

4,320

1.85

8.0

S1.8

2338

0.0

2,338

2,146

506

7,044

7,550

3.23

8.6

S3.7
S4.1
S4.3
S5.2
S5.3
S6.1
S7.3

191
491
485
320
312
826
297

18.9
45.0
45.0
33.8
31.7
79.1
29.9

716
1,800
1,802
585
578
1,456
1,084

926
2,335
2,332
938
922
2,361
1,410

346
350
346
595
590
609
353

0
560
567
454
482
518
516

228
536
1,879
1,580
783
1,003
538

228
1,096
2,447
2,035
1,264
1,521
1,054

0.25
0.47
1.05
2.17
1.37
0.64
0.75

7.1
5.6
5.2
10.2
9.3
8.8
7.9

MPH

The results for Case S1.5 with different geometries are reported in Table 3.19. It can be seen that
the PDF approach predicts same efficiencies when different geometries are used.

Page 67

Table 3.19: Comparison of data and predicted DRE and CE using the PDF Approach
Case #
CE (%)
DRE (%)

CFD
Experimental
CFD
Experimental

S1.5
Simple Geometry

S1.5
Complex Geometry

100.00
99.99
100.00
99.99

99.99
99.99
100.00
99.99

In order to define the two streams (centre and upper steam) separately, the complex geometry
was used for simulating additional eight steam-assisted cases. In total, the PDF approach was
used to simulate nine steam assisted cases. The comparison of simulation versus experimental
results is shown in Table 3.22.
Temperature Contours

Contours of Mass Fraction of C3H6

Fig 3.14: Contours of Case S4.1 using the PDF model

Page 68

Contours of mass fraction of CO

Contours of mass fraction of CO2

Contours of mass fraction of CH2O

Contours of mass fraction of NO

Fig 3.15: Contours of Case S4.1 using the PDF model


Figures 3.14-3.15 show various contours predicted by the CFD simulation. The contours show
the profiles of temperature and mass fractions of various species for Case S4.1 with the complex
geometry.
Figures 3.16 and 3.17 show DRE and CE as a function of total steam flow rate. All the
cases plotted in these charts are simulated using PDF transport approach.

Page 69

Fig. 3.16: DRE as a function of steam flow rate

Fig. 3.17: CE as a function of steam flow rate

Figure 3.18 and 3.19 present DRE and CE as a function of lower heating value. We had
tried to simulate steam flare cases using EDC model but flame was unable to sustain. So reported
all the cases of steam flare are simulated using PDF model.

Page 70

Fig. 3.18: DRE as a function of LHV

Fig. 3.19: CE as a function of LHV

Page 71

Comparison of the PDF model with Measured Data for Air-Assisted Flares
Along with the steam cases, an additional air based case was also simulated using the
PDF approach. Fig.3.20 below shows the geometry used for this case. Similar to the flare used
during the Tulsa air based tests, the CFD geometry consisted of a spider shaped fuel source.

Fig.3.20: Air assisted flare Spider shaped geometry

Page 72

Table 3.20: Conditions used for air-assisted flare cases


Test
Point
A1.1
A2.1
A2.3
A2.4
A2.5
A3.1
A3.3
A3.6
A5.2
A5.3
A4.3
A6.1

Actual Vent Gas (VG) Flow Rates


Propylene TNG Nitrogen Total
LHV
lb/hr
lb/hr
lb/hr
lb/hr
Btu/scf
918.88
0.00
0.00
918.88 2107.71
355.02
0.00
0.00
355.02 2125.45
352.14
0.00
0.00
352.14 2108.22
352.87
0.00
0.00
352.87 2112.57
354.71
0.00
0.00
354.71 2123.55
181.23
18.77
702.55
902.55 338.67
181.23
18.37
700.60
900.20 333.86
181.23
18.76
704.18
904.17 337.55
72.29
7.69
274.41
354.39 342.86
71.26
7.55
271.37
350.18 341.87
298.74
30.30
591.10
920.14 562.91
117.80
11.86
221.21
350.87 583.73

Air Flow
rate
lb/hr
149173.00
83818.00
88791.00
148799.00
119580.00
19387.00
60121.00
47494.00
75139.77
32876.17
66471.69
11403.53

Excess
Air
Factor
10.96
15.94
17.03
28.48
22.77
6.51
20.23
15.94
13.57
63.07
28.01
5.91

Wind
Speed
MPH
12.72
12.84
10.10
10.04
13.28
10.32
11.09
11.88
10.72
2.15
2.50
15.92

Table 3.21: Comparison of predicted versus measured DRE and CE values for EDC model

EDC Model Results


Test
Point

DRE (Destruction and Removal Efficiency)

CE (Combustion Efficiency)

Simulation

Experimental

Deviation

Simulation

Experimental

Deviation

A2.5

78.65%
84.14%
87.42%
81.82%
82.95%

98.06%
97.15%
96.19%
92.26%
95.09%

-19.41%
-13.01%
-8.77%
-10.44%
-12.14%

59.98%
63.97%
77.18%
72.42%
52.54%

96.72%
95.54%
94.02%
87.64%
91.84%

-36.74%
-31.57%
-16.84%
-15.22%
-39.30%

A5.3

76.11%

82.32%

-6.21%

66.91%

78.84%

-11.93%

A1.1
A2.1
A2.3
A2.4

Mean % Deviation =

-11.66%

Page 73

Mean % Deviation =

-25.27%

Table 3.22: Comparison of predicted versus measured DRE and CE values for PDF model

Test
Point
A3.1
A3.3
A3.6
A4.3
A5.2
A5.3
A6.1
S1.5
S1.8
S3.7
S4.1
S4.3
S5.2
S5.3
S6.1
S7.3

PDF Model Results


DRE (Destruction and Removal Efficiency)
CE (Combustion Efficiency)
Simulation
Experimental
Deviation Simulation Experimental Deviation
100.00%
99.56%
100.00%
99.08%
0.44%
0.92%
100.00%
88.13%
100.00%
84.68%
11.87%
15.32%
100.00%
91.73%
100.00%
88.88%
8.27%
11.12%
100.00%
93.77%
100.00%
91.50%
6.23%
8.50%
100.00%
69.18%
100.00%
62.48%
30.82%
37.52%
100.00%
82.32%
100.00%
78.44%
17.68%
21.56%
99.71%
99.32%
100.00%
0.29%
100.00%
0.68%
100.00%
99.90%
0.10%
99.90%
99.90%
0.00%
100.00%
97.80%
2.20%
100.00%
95.70%
4.30%
100.00%
99.50%
0.50%
100.00%
99.20%
0.80%
100.00%
96.40%
3.60%
100.00%
95.00%
5.00%
100.00%
27.30%
72.70%
100.00%
21.60%
78.40%
100.00%
38.10%
61.90%
100.00%
32.20%
67.80%
99.97%
89.20%
10.77%
93.05%
86.60%
6.45%
99.98%
99.50%
0.48%
95.85%
99.20%
-3.35%
99.99%
71.30%
28.69%
99.62%
71.30%
28.32%
Mean Deviation =

16.03%

Mean Deviation =

17.71%

Table 3.20 summarizes all the conditions used for simulation of Air assisted cases. Tables
3.21 and 3.22 summarize all the air-based and steam-based cases simulated during the project. A
comparison of the DRE and CE values predicted by the CFD simulation and that of the
experimental values along with the type of model (EDC or PDF) used has been provided.
In the EDC modeled cases, the mean deviation of the predicted DRE values from
experimental DRE values is about 12%. Here, the negative sign implies that the CFD
simulation under predicts the experimental DRE. On the other hand, CE has a mean deviation of
around 25% from the experimental values.

Page 74

And in the PDF modeled cases, the mean deviation of the predicted DRE and CE values
from the experimental values are around 16% and 18%, respectively. Tables 3.21 and 3.22
clearly show that the EDC model under-predicts the CE/DRE values but the PDF model overpredicts the same (except in one case where PDF under-predicts by 3%).

4. DISCUSSION
CFD Mechanisms
The 50-species combustion mechanism LU 1.0 developed by Lamar University has been
validated against methane, ethylene, and propylene experimental data. Further, NO2 was added
to LU 1.0 mechanism, dubbed as LU 1.1, and was shown in good agreement with the full
mechanism. FLUENT models (Species, Turbulence-Chemistry, Viscous, and Numerical
Solution), model parameters, and boundary conditions have been studied and selected for the
flare simulation.
Uncertainty Analysis
The USC and GRI mechanisms used in conjunction with CHEMKIN CFD and FLUENT
are all in good agreement with the laboratory experimental data [28]. Even so, the uncertainty of
measurements (listed for individual species and CE/DRE in Comprehensive flare test QAPP and
report) are somewhat smaller than the uncertainty of the combined USC/GRI mechanism [20,
29], which ranges from a factor of 1.2 to 5 for trace species and in the order of 4% (for CO2) to
15% (for NO) for major species, Table 4.1. The mechanism uncertainty factor depends on
residence, temperature, fuel composition, species, etc. Fortunately, these mechanism parameters
have been optimized with lab data, mostly within experimental errors. For the sake of simplicity,
a typical uncertainty factor of 2 will be used for trace species (in ppm range). A factor of 2
means the true value could lie from (0.5model value) to (2.0model value). For major species,

Page 75

in general, these mechanisms can reflect lab data within 10% for CO, within 15% for NO
based on GRIs assessment and are generally accepted in the combustion chemistry community.
Recent simulations suggest that the uncertainty in transport coefficients may be
significant. As a result, the uncertainty factor of 3 will be used for the trace species [29].
For relation A C / D , uncertainty is calculated by using
dA / A dC / C dD / D

(4.1)

The above formula states that the uncertainty (in percentage) of A is the sum of the uncertainty
of C (in percentage) and the uncertainty of D (in percentage). For relation B b1 b2 b3 ,
uncertainty is calculated using

dB db1 db2 db3

(4.2)

The above formula states the uncertainty (in value) of B is the sum of the uncertainty of C (in
value) and the uncertainty of D (in value).
Table 4.1: Uncertainties in species prediction and measurement [6, 20-21]
Species

Mechanism
Uncertainties

Prediction Uncertainties
(Mechanism + CFD)

AQRP Measurement
Uncertainties

CO2

4%

6.00%

10%

CO

10%

15.00%

10%

CH4

0.005

0.0075

10%

C3H6

10%

15.00%

10%

H2O

4%

6.00%

15%

H2

10%

15.00%

15%

OH

10%

15.00%

15%

NO

15%

25.00%

5%

O2

0.004

0.006

2%

Note: CH4 and O2 prediction uncertainties are given in mole fractions

Page 76

Using the uncertainties from Table 4.1 and a fairly typical flare mole fraction data (CO2:
0.06; CO: 0.01; CH4: 0.03; C3H6: 0.03), the CFD prediction and Tulsa flare test uncertainties for
DRE and CE are estimated as shown in Table 4.2.
Table 4.2 Uncertainty estimates for prediction and measurement [23, 26, 27]
Uncertainties

Prediction

Measurement

Destruction and Removal Eff


(DRE)

15.00%

4.00%

Combustion Efficiency (CE)

19.00%

4.00%*

*Private Communication [27]


It should be noted that the expected discrepancy between the predicted and experimental
DRE and CE values are +/- 19% and +/-23%, respectively.
Summary for CFD modeling
The main operating, design, and meteorological data of the flare test campaign were
provided by the University of Texas (UT) including Combustion Efficiency (CE), Destruction
and Removal Efficiencies (DRE). Both Probability Density Function (PDF) and Eddy
Dissipation Concept (EDC) turbulence-chemistry interaction approaches have been adopted to
run Tulsa flare test cases. It was difficult to sustain the flame in cases with LHVs (lower heating
values) in the range of 350-400 BTU/Scf. Many attempts were made to keep the flame from
extinguishing but only Case A5.3 was successfully simulated. Very high amount of Air Assist (in
cases A3 andA5) coupled with extremely low LHVs are seen as the possible causes for keeping
the flame from burning.
In steam cases, with the addition of 21 steam jets (for Upper Steam) around the flare, the
number of cells, in the already complex geometry, exceeded one million. With such a complex
geometry and more than a million cells, using EDC model was not only difficult but also
computationally expensive. It was decided to run these cases using the non-premixed PDF

Page 77

model. The results of all the steam cases (simulated using the PDF model) have been added to
the final report. In addition to that, some steam cases with EDC model using a very simple
geometry is planned in the future for comparison purposes.
Twelve air-assisted flare test cases and nine steam-assisted flare test case have been run
and compared with the measured DRE/CE data. In general, the EDC model under- predicts DRE
by 6% to 19% with an average of 12%. It under- predicts CE by 12% to 39% with an average of
25%. Comparing the EDC results with measured results, DRE is within the uncertainty limits
(19%). While CE is on average reasonably close to the tentative uncertainty limit (23%);
predicted CEs in many occasions go beyond the stated uncertainty limit [6, 23, 26, 27]. The
potential causes may be the low flow rates, low heating values, high air/steam assists, complexity
of geometry, placement of the pilots, choice of turbulence intensity, and the difference between
local sampling and the full surface integration (CFD post processing).
Even though the PDF approach was verified with University of Alberta wind tunnel data
and was shown in good agreement for certain high DRE/CE cases; the more simplistic PDF
model tends to over-predict flare efficiencies than the measured ones. Nearly complete
combustion (over 99% DRE and CE) was seen when using the non-premixed combustion model.
The fast reaction or nearly equilibrium assumptions used by the PDF model may not be true for
the low BTU and high air/steam-assisted flares due to the lower flame temperatures (16001950K). As a result, the PDF model appears to predict little intermediate species and radicals
like formaldehyde, OH, NO etc.
In view of the significant differences between the PDF and EDC model results, further
investigations involving other flare test cases and geometries with pilot flames in the EDC model
and more exploration on the PDF/EDC model parameters are warranted. It appears, however,

Page 78

that measured DREs/CEs from the 2010 comprehensive flare study fall somewhere between the
EDC and PDF model predictions under low-jet velocity, low BTU conditions.
Simulation of steam assisted cases using complex geometry with EDC model is
computationally expensive. Practically, simulation with EDC model using complex geometry is
very difficult. In order to simulate steam cases, we had created a simple geometry and ran
simulation but the flame was unable to sustain.
Parametric Study
The parameter study of TI from 0.1 to 15% in the PDF model does not show any significant
impact on DRE and CE.
5. FUTURE WORK
Future endeavors should include:
1.

Work on all air- and steam-assisted flare cases for which DRE/CE data are available from
2010 flare study [23, 26, 27] using both EDC and PDF models

2.

Fine-tune the geometries/ model parameters and investigate the difference between local
sampling and full surface integration as used in the FLUENT post processing to address
the discrepancy and uncertainty issues in DRE and CE to make the CFD models a useful
tool for flare operations.

3.

Use new C1-C3 mechanism with NO2, LU 1.1, and newly developed optimized LU 2.0
mechanism for the simulation of air and steam assisted flares.

4.

CFD modeling for other laboratory flames including the McKenna Burner for which
detailed, speciated lab data are available for incomplete combustion products (e.g.,
formaldehyde) [18].

Page 79

5.

Model industrial flares with relative high jet velocity to simulate upset/start up scenarios
with various cross wind, air and steam-assisted conditions, and vent gas species.

6.

Develop DRE/CE correlations based on experimental data and CFD simulations with jet
velocity, cross wind speed, heating value, air-assist, steam-assist, fuel composition, and
flare-tip diameter as input variables [30].

Abbreviations Used:
CFD: Computational Fluid Dynamics
PDF: Probability Density Function (Ansys Fluent species transport model)
EDC: Eddy Dissipation Concept (Ansys Fluent species transport model)
TNG: Tulsa Natural Gas
DRE: Destruction and Removal Efficiency
CE: Combustion Efficiency
VOC: Volatile Organic Carbon
TI: Turbulence Intensity
THC: Total Hydrocarbons
SST: Shear Stress Transport
SNCR: Selective Non-Catalytic Reduction
LU: Lamar University

Page 80

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