ANSYS Model Fuel Library Getting Started

Guide

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Table of Contents
1. Introduction ............................................................................................................................................ 1
1.1. Location of the MFL Mechanisms ...................................................................................................... 4
2. Overview of the MFL Mechanisms .......................................................................................................... 5
2.1. MFL Master Mechanisms ................................................................................................................... 5
2.2. MFL Pre-Reduced Mechanisms .......................................................................................................... 6
2.2.1. Natural Gas Mechanisms .......................................................................................................... 8
2.2.1.1. Single-component Natural Gas ........................................................................................ 9
2.2.1.2. Multi-component Natural Gas .......................................................................................... 9
2.2.2. Propane Mechanism ............................................................................................................... 11
2.2.3. Gasoline Mechanisms ............................................................................................................. 11
2.2.3.1. Single-component Gasoline ........................................................................................... 12
2.2.3.2. Multi-component Gasoline ........................................................................................... 13
2.2.4. Jet Fuel (Jet-A and Kerosene) Mechanisms .............................................................................. 15
2.2.4.1. Single-component Jet Fuel ............................................................................................ 15
2.2.4.2. Multi-component Jet Fuel .............................................................................................. 16
2.2.5. Diesel Mechanisms ................................................................................................................. 17
2.2.5.1. Single-component Diesel ............................................................................................... 18
2.2.5.2. Multi-component Diesel ................................................................................................ 19
2.3. MFL Pseudo-Elementary Reaction Kinetics (PERK) Mechanisms ........................................................ 21
2.3.1. Introduction ........................................................................................................................... 21
2.3.2. Applying PERK Mechanisms ................................................................................................... 21
2.3.3. Choosing a Mechanism for a Specific Application: PERK vs. Pre-reduced Mechanisms ............... 22
3. How to Use the MFL Mechanisms .......................................................................................................... 23
3.1. Symbolic Names ............................................................................................................................. 23
3.2. Creating a Surrogate for a Specific Test Fuel ..................................................................................... 24

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List of Figures
2.1. Hierarchy of the master mechanisms in the Model Fuel Library ................................................................ 5
2.2. Decision flowchart for selecting MFL natural gas mechanism ................................................................... 9
2.3. Decision flowchart for selecting MFL gasoline mechanism ..................................................................... 12
2.4. Decision flowchart for selecting MFL jet fuel mechanism ....................................................................... 15
2.5. Decision flowchart for selecting MFL diesel mechanism ......................................................................... 18
3.1. Example of Surrogate Blend Optimizer in ANSYS Chemkin-Pro Reaction Workbench. Specification of test
fuel properties, called Targets, is shown ....................................................................................................... 26

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List of Tables
1.1. Components in the Model Fuel Library .................................................................................................... 1
2.1. Reduced mechanisms provided with the MFL .......................................................................................... 7
2.2. Pseudo-Elementary Reaction Kinetics (PERK) mechanisms provided with the MFL .................................. 21
3.1. Names of fuel and emissions species in the MFL mechanisms ................................................................ 23

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Chapter 1: Introduction
The ANSYS Model Fuel Library (MFL) is a library of detailed and validated reaction mechanisms for over
60 fuel components, which are relevant to combustion simulations in a wide variety of industrial and
commercial applications. The fuel components can be used to represent gaseous or liquid fuel combustion
for petroleum-derived or alternative fuels. Gaseous components address natural gas, synthetic gas,
biofuels, and blends. For liquid fuels, the fuel components can be used in formulating surrogates for a
wide range of real-world fuels, including gasoline, diesel, jet-fuel, alternative fuels, fuel blends, and ad-
ditives.

The reaction mechanisms are suitable for many combustion applications, including spark-ignition engines,
compression-ignition engines, gas- and liquid-fired turbine combustors, boilers, flares, and furnaces.
The mechanisms have been extensively validated for operating conditions covering a wide range of
pressures, temperatures, equivalence ratios, and dilutions. The mechanisms are constructed in a self-
consistent manner and follow a rate-rule–based approach for liquid components that results in predictive
capabilities for the mechanisms. The predictive capabilities of library mechanisms are not limited to
combustion characteristics of the fuels, but also include fuel effects on emissions and combustion inter-
mediates, along with soot particle size and number densities. The Model Fuel Library is based on both
the outcome of the industry-driven Model Fuel Consortium (2006-2012) project and the ongoing Model
Fuel Library Subscription Service that maintains the Library to keep it up-to-date with the state of current
combustion science.

The current Model Fuel Library offering is encrypted for use with ANSYS software, including Chemkin-
Pro, Reaction Workbench, Energico, Forte, and Fluent (starting with version 16.0). With the Model Fuel
Library, it is possible to model most real fuels by either exactly representing the chemical properties of
the fuel or by formulating an appropriate surrogate. We recommend using ANSYS Chemkin-Pro/Reaction
Workbench to formulate surrogates for liquid fuels and also for reducing the master reaction mechanism
to provide smaller mechanisms that can be tailored for a particular application (for example, for use in
Computational Fluid Dynamics engine simulation).

In addition to the “master” mechanisms, the MFL provides a suite of pre-reduced mechanisms that have
been reduced for specific applications and specific fuel compositions. These pre-reduced mechanisms
can be used without modification for many applications, or can serve as a starting point for further re-
duction using a narrower range of operating conditions.

Table 1.1: Components in the Model Fuel Library (p. 1) shows the list of surrogate components available
in the MFL database.

Table 1.1: Components in the Model Fuel Library

Fuel Class Component Gasoline Diesel Jet Fuel Natural Biofuels Phase
or FT or or
fuels Synthetic Additives
Gas
Relevant for Modeling
Hydrogen hydrogen       G
n-Alkanes n-eicosane ✔       L

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Introduction

n-octadecane ✔       L
n-hexadecane ✔ ✔     L
n-tetradecane ✔ ✔     L
n-dodecane ✔ ✔     L
n-decane ✔ ✔ ✔     L
n-nonane ✔ ✔ ✔ L
n-octane ✔ ✔ ✔ L
n-heptane ✔ ✔ ✔     L
n-hexane1 ✔ ✔ ✔     L
n-pentane1 ✔ ✔ ✔   L
n-butane ✔   ✔   G
propane   ✔   G
ethane   ✔   G
methane   ✔   G
iso-Alkanes Heptamethylnonane ✔ ✔     L
i-dodecane ✔ ✔     L
i-octane ✔ ✔ ✔     L
i-hexane ✔ ✔ ✔     L
i-butane ✔   ✔   G
1-Ring Benzene ✔   ✔     L
aromatics Toluene ✔ ✔ ✔     L
n-propylbenzene ✔ ✔ ✔     L
n-butylbenzene ✔ ✔ ✔ L
Ethylbenzene ✔ ✔ ✔     L
o-xylene ✔ ✔ ✔     L
m-xylene ✔ ✔ ✔     L
p-xylene ✔ ✔ ✔     L
1,2,4-trimethylbenzene ✔ ✔ ✔     L
2-Ring naphthalene ✔ ✔     L
aromatics 1-methylnaphthalene ✔ ✔ ✔     L
Cyclopentane ✔ L
Cycloalkanes/ Cyclohexane ✔ ✔ ✔     L
Naphthenes Methylcyclohexane ✔ ✔ ✔     L
Decalin ✔ ✔ ✔     L
Olefins 2-methyl-2-butene ✔ ✔ ✔     L
1-hexene ✔ ✔ ✔     L
2-hexene ✔ ✔ ✔     L
3-hexene ✔ ✔ ✔     L
1-pentene ✔ ✔ ✔     L

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 2-pentene ✔ ✔ ✔     L
Oxygenated Carbon Monoxide   ✔ G
fuels Methanol       ✔ ✔ L
Ethanol ✔   ✔ L
n-Butanol ✔ ✔   ✔ L
Tetrahydro furan ✔ ✔ ✔   ✔ L
ETFE ✔ ✔ ✔   ✔ L
(ethyltetrahydrofurfurylether)
Methyl butanoate ✔ ✔ ✔   ✔ L
Methyl palmitate ✔ ✔ ✔   ✔ L
Methyl stearate ✔ ✔ ✔   ✔ L
Methyl oleate ✔ ✔ ✔   ✔ L
Methyl linoleate ✔ ✔ ✔   ✔ L
Methyl linolenate ✔ ✔ ✔   ✔ L
Additives DME (dimethyl ether)       L
ETBE (ethyl tert-butyl ether)       L
MTBE (methyl tert-butyl ether)       L
H2S ✔       G
Calcium Carbonate ✔       S
Soot 1,3-butadiene       G
precursors Propene       G
and
emissions Allene       G
pathways Acetylene       G
Ethylene   ✔   G
Propyne       G
Formaldehyde       L
PAH formation       -
Soot ✔       S
NOx G

Ratings of each of the available component mechanisms are listed in the following section. These ratings
are qualitative. They summarize both the accuracy of the mechanism based on validation against fun-
damental kinetics data and our assessment of the expected predictive capabilities of that component
mechanism. In some cases, the assessment is limited by availability of appropriate experimental data
for validation. Also discussed in the next chapter is the applicability of those components in formulating
surrogates for various fuels.

The documentation is now separate for:

• Descriptions of the component mechanisms for each fuel class

• Summaries of the validation for the components and blends

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Introduction

The Model Fuel Library Validation Manual (formerly named Model Fuel Library Manual) is a PDF
file that is located in the docs subfolder under the main ANSYS Chemkin-Pro installation location.
You can access it via the Windows Start menu.

An appropriate MFL master or a pre-reduced mechanism for the tailored fuel model can further be re-
duced using the targeted mechanism reduction capability in ANSYS Chemkin-Pro Reaction Workbench.
Refer to the Reaction Workbench Tutorial Guide and Mechanism Reduction Best Practices for more in-
formation.

1.1. Location of the MFL Mechanisms

The ANSYS MFL mechanisms are installed under the main ANSYS install location, in the reac-
tion\data\ModelFuelLibrary subfolder. Under the ModelFuelLibrary subfolder, all the
master mechanisms are located in the subfolder named Master, and all the pre-reduced mechanisms
are in the subfolder Reduced. For assistance with installation, log in to the ANSYS Help site and search
for or select “Installation and Licensing”.

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Chapter 2: Overview of the MFL Mechanisms
The Model Fuel Library (MFL) includes “master” mechanisms that contain comprehensive details of the
fuel combustion chemistry for the fuel components. These typically need to be reduced before applying
to engine CFD simulations. In addition, several pre-reduced mechanisms for common fuel types are
included that allow direct use in CFD. The pre-reduced mechanisms may be further reduced for narrower
ranges of conditions or simulation targets, if desired.

2.1. MFL Master Mechanisms

Figure 2.1: Hierarchy of the master mechanisms in the Model Fuel Library

The hierarchical structure of the master mechanisms is depicted in Figure 2.1: Hierarchy of the master
mechanisms in the Model Fuel Library (p. 5). Four master mechanisms for the gas-phase reactions are
as following.

1. GaseousFuels_C0-C6_NOx: This mechanism is designed for combustion simulations involving gaseous

fuels, such as syngas, natural gas, etc. The mechanism includes the essential “core” chemistry that involves
reactions of species with carbon number 4 (C4) and smaller. The core mechanism is the most critical com-
ponent of all the mechanisms, because most components, even the large heavy components, break down
during combustion and create smaller species that then undergo reactions included in the core mechanism.
This mechanism can predict CO and hydrocarbon emissions up to benzene. The component mechanism
for soot-precursor species, except for PAH, are included. The submechanisms for NOx emissions and sulfur
emissions are also included. This mechanism also contains reactions of the additives methanol, ethanol,
n-butanol, tetrahydrofuran, DME, and MTBE. This mechanism has 1381 species and 9684 reactions.

2. Gasoline_NOx_PAH: This mechanism is a superset of and therefore inherits all the capabilities of the
GaseousFuels_C0-C6_NOx mechanism. In addition, it has reactions for components for gasoline surrogates.

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Overview of the MFL Mechanisms

These include n-alkanes components up to ‘C7,’ iso-alkanes up to C8, olefins up to C6, all aromatic compon-
ents, all cycloalkane components, and other components for formulating a gasoline surrogate, as listed in
the mechanism ratings in the Model Fuel Library Validation Manual. The submechanism for ETFE is included.
This mechanism also includes the PAH chemistry that is necessary for use with soot models. This mechanism
has 2631 species and 20433 reactions.

3. Diesel_NOx_PAH: In addition to the capabilities of the Gasoline_NOx_PAH mechanism, larger alkanes

useful for formulating surrogates for diesel and jet fuels are included in this mechanism. These include
n-Alkanes up to C20 and the iso-alkanes: iso-dodecane (C12H26) and heptamethylnonane (C16H34). This
mechanism has species 5242 and 68218 reactions.

4. Biodiesel_NOx_PAH: This is the superset of all the mechanisms in the MFL database. This mechanism ex-
tends the capabilities of the Diesel_NOx_PAH mechanism to modeling biodiesel and biodiesel/diesel
blends. The components included are methyl esters that range from the small component, methylbutanoate,
to heavy components, such as methyl linolenate, as listed in the mechanism ratings in the Model Fuel Library
Validation Manual. This mechanism has 9382 species and 83874 reactions.

In addition to the master mechanisms for gas-phase fuel combustion and emissions, several other add-
on mechanisms are available in the Library. For soot modeling, two options are available: (1) a detailed
soot-surface mechanism, and (2) a pseudo-gas soot model. The detailed soot surface mechanism involves
reactions for particle nucleation, growth, and oxidation that are captured in the form of a surface reaction
mechanism for the soot-particle surface. This mechanism is scientifically more comprehensive than the
pseudo-gas approach and it should be used when information about particle size and number is desired.
However, it requires that the simulation include a particle-tracking method, such as the Method of
Moments (included in ANSYS Chemkin-Pro, and ANSYS Forte) or the Sectional Model (included in ANSYS
Chemkin-Pro). The pseudo-gas soot model treats soot as a gas-phase species. The model is useful for
predicting soot mass and volume fractions, but cannot provide particle number and size information.
The pseudo-gas soot model does not depend on a particle tracking model in CFD simulations and requires
less information about PAH kinetics than that needed by the detailed soot surface mechanism. Another
add-on mechanism is for calcium carbonate particles. This is used to model the heat release by calcium
particles. This mechanism was developed in part to investigate the cause behind pre-ignition knocking
phenomena in advanced spark engines. The add-on mechanisms can be merged with the appropriate
gas-phase master mechanism using Reaction Workbench.

2.2. MFL Pre-Reduced Mechanisms

MFL mechanisms provide detailed descriptions of various combustion and emissions processes. They
are applicable over a broad range of conditions and include chemistry for many fuel components and
their blends. The master MFL mechanisms can be used directly for many reactor models in ANSYS
Chemkin-Pro.

Tip:

For flame simulations in Chemkin-Pro, a high-temperature version of the master mechanism

can be easily extracted in one step using Reaction Workbench.

However, most CFD applications require that the master mechanisms be reduced. Mechanism reduction
can be performed using Reaction Workbench, which contains various reduction methods, such as DRG,
DRGEP, DFGPFA, sensitivity analysis combined with DRG or DRGEP or DFGPFA, automatic isomer
lumping, full sensitivity analysis, and more. Using these methods iteratively with the Mechanism Reduction

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 MFL Pre-Reduced Mechanisms

Sessions facility in Reaction Workbench can effectively reduce a mechanism so that it can be used in
many CFD applications, including ANSYS Forte and ANSYS Fluent.

Mechanism reduction is performed for a specific fuel surrogate of interest and for specific conditions
of interest to the CFD application. Therefore, a reduced mechanism is accurate only for the fuels and
conditions used for the reduction. We have pre-selected components for different conventional fuels
and reduced their mechanisms for typical operating conditions. Table 2.1: Reduced mechanisms provided
with the MFL (p. 7) shows the details of these pre-reduced mechanisms.

Table 2.1: Reduced mechanisms provided with the MFL

Fuel Surrogate Species Low-T CO, HC, Num. Soot models

Components name auto-ignition NOx of that can be
emissions species used with
reduced
mechanism
Natural methane ch4 x ✓ 29 Acetylene-based
gas empirical
93 vol% 93 vol% ✓ ✓ 70 (a)
methane/ 5% ch4/ 5% Acetylene-based
ethane/ 2% c2h6/ 2% empirical
n-butane c4h10 117 (b)
Pseudo-gas
(c) Detailed
soot-surface
model
Propane propane c3h8 ✓ ✓ 72 (a)
Acetylene-based
empirical
(b)
Pseudo-gas
Gasoline iso-octane ic8h18 x ✓ 49 Acetylene-based
empirical
22.4 wt% 22.4 wt% ✓ ✓ 287 (a)
iso-octane/ 30.4% ic8h18/ Acetylene-based
toluene/ 19.1% 30.4% empirical
n-pentane/ 11.2% c6h5ch3/ (b)
MCH/ 7.5% 19.1% Pseudo-gas
1-hexene/ 7.3% nc5h12/
1,2,4-trimethyl 11.2% (c) Detailed
benzene/ 2.1% mch/ soot-surface
n-butane 7.5% model
c6h12-1/
7.3%
tmb124/
2.1%
c4h10
Diesel n-heptane nc7h16 ✓ ✓ 184 (a)
Acetylene-based
empirical

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Overview of the MFL Mechanisms

(b)
Pseudo-gas
36 wt% n-hexadecane/ 36 wt% ✓ ✓ 390 (a)
9.7% AMN/ 16.4% nc16h34/ Acetylene-based
HMN/ 38.9% decalin 9.7% empirical
a2ch3/ (b)
15.4% Pseudo-gas
hmn/
38.9% (c) Detailed
decalin soot-surface
model
Jet fuel n-dodecane nc12h26 x ✓ 58 Acetylene-based
empirical
36.6 wt% n-dodecane/ 36.6 wt% ✓ ✓ 393 (a)
32.2% nc12h26/ Acetylene-based
heptamethylnonane/ 32.2% empirical
10.3% hmn/ (b)
methylcyclohexane/ 10.3% Pseudo-gas
20.9% mch/
1,2,4-trimethylbenzene 20.9% (c) Detailed
tmb124 soot-surface
model

Many empirical soot models use only acetylene as the soot precursor. The MFL pseudo-gas soot model
is expected to be more accurate than a 2-step empirical model, as it employs acetylene, benzene, and
phenyl as soot precursors and has been shown to be predictive over a wide range of fuels and operating
conditions. The pseudo-gas soot model can predict soot mass but not particle sizes. The detailed soot-
surface chemistry employs more soot precursors, and when used with the Method of Moments or Sec-
tional Method can predict soot particle sizes.

The reduced mechanisms for the pre-selected fuels and conditions are applicable for the conditions
specified in the table. They should not be used for conditions outside of their range. However, for the
multi-component fuels, it should be acceptable to modify the blend as described in the Model Fuel
Library Validation Manual.

2.2.1. Natural Gas Mechanisms

Four natural gas reduced mechanisms are available. The flowchart shown in Figure 2.2: Decision
flowchart for selecting MFL natural gas mechanism (p. 9) summarizes the applicability of the four
mechanisms. More details of these four mechanisms are presented in the subsections below.

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 MFL Pre-Reduced Mechanisms

Figure 2.2: Decision flowchart for selecting MFL natural gas mechanism

2.2.1.1. Single-component Natural Gas

The naturalGas_methane_MFL2017.cks chemistry set represents natural gas with methane
(mechanism name: ch4) as a surrogate. The focus of this chemistry set is on modeling combustion
at high-temperatures in gas turbines. This chemistry can be used to predict CO, HC (hydrocarbons),
and NOx emissions from turbines. The mechanism has been reduced for the following range of
conditions:

1. Pressure: 10–100 bar

2. Temperature: 1000–2000 K

3. Equivalence ratio: 0.4–2

4. EGR: 0–20%

This mechanism has been reduced from the master mechanism “GaseousFuels_C0-C6_NOx” in the
MFL database, which has been thoroughly validated against fundamental experimental data for
the operating conditions of interest for gas turbines. The mechanism was reduced from this com-
prehensive master using the Reaction Workbench software, for the conditions listed above. A high-
temperature kinetics filter was used as a first step for mechanism reduction prior to using other
reduction methods in Reaction Workbench.

2.2.1.2. Multi-component Natural Gas

For multi-component natural gas, the surrogate used is 93/ 5/ 2 vol% Methane/ ethane/ n-butane.
There are three chemistry sets for natural gas with this 3-component surrogate:

1. naturalGas_3-comp_MFL2017.cks

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Overview of the MFL Mechanisms

2. naturalGas_3-comp_pseudo-gas-soot_MFL2017.cks

3. naturalGas_3-comp_detailed-soot_MFL2017.cks

The difference between the three chemistry sets is the soot model they can be used with; they are
any acetylene-based empirical soot model, the pseudo-gas soot model, and the Method of Moments
soot model, respectively. The chemistry set may be applied to compositions that are different from
this, provided that methane is the dominant component. We recommend lumping other C2 content
into the fraction represented by ethane and lumping heavier-than-C2 hydrocarbons into the fraction
for n-butane. The focus of this chemistry set is on modeling combustion at low- to high-temperatures
in gas turbines and on soot emissions. It can be used to track soot particle mass, number and size
in ANSYS Chemkin-Pro and Energico and using the Method of Moments in ANSYS Forte.

The mechanism has been reduced for the following range of conditions:

1. Pressure: 10–100 bar

2. Temperature: 800–2000 K

3. Equivalence ratio: 0.4–3

4. EGR: 0–20%

This mechanism has been reduced from the master mechanism “Gasoline_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gas turbines. The mechanism was reduced from this compre-
hensive master using the Reaction Workbench software, for the conditions listed above.

For the emissions, the following species predictions are expected to be accurately predicted:

1. Soot-precursor species:

a. acetylene (c2h2)

b. butadiyne (c4h2)

c. propargyl (c3h3)

d. benzene (c6h6)

e. toluene (c6h5ch3)

f. acenaphthalene (a2r5)

g. pyrene (a4)

h. coronene (coronene)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

The species names in the chemistry file for the fuel species are:

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 MFL Pre-Reduced Mechanisms

1. Methane is ch4.

2. Ethane is c2h6.

3. n-Butane is c4h10.

2.2.2. Propane Mechanism

Two chemistry sets for propane fuels (mechanism name: c3h8) have been included:

1. propane_MFL2017.cks

2. propane_pseudo-gas-soot_MFL2017.cks

The first chemistry set can be used with any acetylene-based empirical soot model, and the second
set includes the pseudo-gas soot model. The focus of both the chemistry sets are on modeling com-
bustion at in gas turbines. They can be used to predict CO, HC (hydrocarbons), and NOx emissions
from turbines. The mechanism has been reduced for the following range of conditions:

1. Pressure: 1–20 bar

2. Temperature: 800–2000 K

3. Equivalence ratio: 0.5–3

4. EGR: 0–20%

This mechanism has been reduced from the master mechanism “GaseousFuels_C0-C6_NOx” in the
MFL database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gas turbines. The mechanism was reduced from this comprehensive
master using the Reaction Workbench software, for the conditions listed above.

2.2.3. Gasoline Mechanisms

Four gasoline reduced mechanisms are available. The flowchart shown in Figure 2.3: Decision flowchart
for selecting MFL gasoline mechanism (p. 12) summarizes the applicability of the four mechanisms.
More details of these four mechanisms are presented in the subsections below.

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Overview of the MFL Mechanisms

Figure 2.3: Decision flowchart for selecting MFL gasoline mechanism

2.2.3.1. Single-component Gasoline

The gasoline_iso-octane_MFL2017.cks chemistry set represents gasoline with iso-octane (mech-
anism name: ic8h18) as the surrogate. The focus of this chemistry set is on modeling ignition, heat
release, and emissions at high-temperatures in gasoline engines. For the emissions, the following
species predictions are expected to be accurately predicted:

1. Soot-precursor species (two-step soot model only):

• acetylene (c2h2)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

With acetylene as the soot-precursor, this mechanism can be used with the two-step soot model.

The mechanism has been reduced for the following range of conditions:

1. Pressure: 1–100 bar

2. Temperature: 1200 K and above

3. Equivalence ratio: 0.4–3

4. EGR: 0–40%

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 MFL Pre-Reduced Mechanisms

This mechanism has been reduced from the master mechanism “Gasoline_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gasoline engines. The mechanism was reduced from this com-
prehensive master using the Reaction Workbench software, for the conditions listed above. The
Model Fuel Library Validation Manual provides the mechanism validation plots.

2.2.3.2. Multi-component Gasoline

The 7-component gasoline surrogate composition used is: 22.4 wt% iso-octane/30.4 wt% toluene/19.1
wt% n-pentane/11.2 wt% MCH/7.5 wt% 1-hexene/7.3 wt% 1,2,4-trimethyl benzene/2.1 wt% n-butane.
There are three chemistry sets for this surrogate:

1. gasoline_7-comp_MFL2017.cks

2. gasoline_7-comp_pseudo-gas-soot_MFL2017.cks

3. gasoline_7-comp_detailed-soot_MFL2017.cks

The difference between the three chemistry sets is the soot model they can be used with; they are
any acetylene-based empirical soot model, the pseudo-gas soot model, and the Method of Moments
soot model, respectively. The same reduced chemistry set may be used for a surrogate whose
composition is different, as long as it consists of the same fuel components (or a subset) and includes
a similar amount of the fastest-burning component (in this case mainly n-pentane). The focus of
this chemistry set is on modeling ignition, heat release, and emissions at low- to high-temperatures
in gasoline engines, from HCCI to GDI conditions. The mechanism can be used to model knocking
in gasoline engines. It can be used to track soot particle mass, number, and sizes in ANSYS Chemkin-
Pro and Energico and employs the Method of Moments in ANSYS Forte. This chemistry can be used
to predict CO, HC (hydrocarbons), and NOx emissions from gasoline engines.

For the composition used in the reduction, the surrogate has the following liquid-fuel properties:

Aromatics, vol% 37.7

Research Octane 95.9
Number
Motored Octane 87
Number
Molar H/C ratio 1.81
Liq. Density, g/cm3 0.73
Distillation curve
T10, K 340
T30, K 354
T50, K 368.5
T70, K 378.7
T90, K 392.7

The mechanism has been reduced for the following range of conditions:

1. Pressure: 1–100 bar

2. Temperature: 700–2000 K

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Overview of the MFL Mechanisms

3. Equivalence ratio: 0.4–3

4. EGR: 0–30%

This mechanism has been reduced from the master mechanism “Gasoline_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gasoline engines. The Model Fuel Library Validation Manual in-
cludes the mechanism validation plots. The mechanism was reduced from this comprehensive
master using the Reaction Workbench software, for the conditions listed above.

For the emissions, the following species predictions are expected to be accurately predicted:

1. Soot-precursor species:

a. acetylene (c2h2)

b. butadiyne (c4h2)

c. propargyl (c3h3)

d. benzene (c6h6)

e. phenyl (c6h5)

f. toluene (c6h5ch3)

g. naphthalene (naph)

h. acenaphthalene (a2r5)

i. pyrene (a4)

j. coronene (coronene)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

Soot can be modeled using the soot-surface mechanism and the Method of Moments soot model.

The species names in the chemistry file for the fuel species are:

1. iso-octane is ic8h18.

2. Toluene is c6h5ch3.

3. n-pentane is nc5h12.

4. MCH is mch.

5. 1-hexene is c6h12-1.

6. 1,2,4-trimethyl benzene is tmb124.

7. n-butane is c4h10.

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 MFL Pre-Reduced Mechanisms

2.2.4. Jet Fuel (Jet-A and Kerosene) Mechanisms

Four jet fuel reduced mechanisms are available. The flowchart shown in Figure 2.4: Decision flowchart
for selecting MFL jet fuel mechanism (p. 15) summarizes the applicability of the four mechanisms.
More details of these four mechanisms are presented in the subsections below.

Figure 2.4: Decision flowchart for selecting MFL jet fuel mechanism

2.2.4.1. Single-component Jet Fuel

The jetFuel_ndodecane_MFL2017.cks chemistry represents jet fuel with n-dodecane (mechanism
name: nc12h26) as the surrogate. The focus of this chemistry set is on modeling combustion at
high-temperatures in gas turbines. This chemistry can be used to predict CO, HC (hydrocarbons),
and NOx emissions from turbines. The mechanism has been reduced for the following range of
conditions:

1. Pressure: 10–100 bar

2. Temperature: 1000–2000 K

3. Equivalence ratio: 0.4–2

4. EGR: 0–20%

This mechanism has been reduced from the master mechanism “Diesel_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gas turbines. The mechanism was reduced from this compre-
hensive master using the Reaction Workbench software, for the conditions listed above. A high-
temperature kinetics filter was used as a first step for mechanism reduction prior to using other
reduction methods in Reaction Workbench.

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Overview of the MFL Mechanisms

2.2.4.2. Multi-component Jet Fuel

The 4-component jet fuel surrogate has a composition of 36.6/32.2/10.3/20.9 wt% n-dodecane/
heptamethylnonane/ methylcyclohexane / 1,2,4-trimethylbenzene. There are three chemistry sets
for this surrogate:

1. jetFuel_4-comp_MFL2017.cks

2. jetFuel_4-comp_pseudo-gas-soot_MFL2017.cks

3. jetFuel_4-comp_detailed-soot_MFL2017.cks

The difference between the three chemistry sets is the soot model they can be used with; they are
any acetylene-based empirical soot model, the pseudo-gas soot model, and the Method of Moments
soot model, respectively. The same reduced chemistry set may be used for a surrogate whose
composition is different, as long as it consists of the same fuel components and includes a similar
amount of the fastest-burning component (in this case, n-dodecane). The target application for this
chemistry set is modeling combustion at low- to high-temperatures in gas turbines and with soot
emissions. It can be used to track soot particle mass, number, and size information in ANSYS
Chemkin-Pro and Energico, and using the Method of Moments in ANSYS Forte.

For the composition used in the reduction, the surrogate has the following liquid-fuel properties:

Aromatics, vol% 18.8

Cetane Number 44.4
Molar H/C ratio 1.95
Liq. Density, 0.78
g/cm3
Distillation curve
T10, K 448
T30, K 472
T50, K 488
T70, K 498
T90, K 508

The mechanism has been reduced for the following range of conditions:

1. Pressure: 10–100 bar

2. Temperature: 800–2000 K

3. Equivalence ratio: 0.4–3

4. EGR: 0–20%.

This mechanism has been reduced from the master mechanism “Diesel_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for gas turbines. The mechanism was reduced from this compre-
hensive master using the Reaction Workbench software, for the conditions listed above.

For the emissions, the following species predictions are expected to be accurately predicted:

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 MFL Pre-Reduced Mechanisms

1. Soot-precursor species:

a. acetylene (c2h2)

b. butadiyne (c4h2)

c. propargyl (c3h3)

d. benzene (c6h6)

e. phenyl (c6h5)

f. toluene (c6h5ch3)

g. naphthalene (naph)

h. acenaphthalene (a2r5)

i. pyrene (a4)

j. coronene (coronene)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

The species names in the chemistry file for the fuel species are:

1. n-Dodecane is nc12h26.

2. Heptamethylnonane is hmn.

3. Methylcyclohexane is mch.

4. 1,2,4-Trimethylbenzene is tmb124.

2.2.5. Diesel Mechanisms

Five diesel reduced mechanisms are available. The flowchart shown in Figure 2.5: Decision flowchart
for selecting MFL diesel mechanism (p. 18) summarizes the applicability of the four mechanisms.
More details of the four mechanisms are presented in the sub-sections below.

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Overview of the MFL Mechanisms

Figure 2.5: Decision flowchart for selecting MFL diesel mechanism

2.2.5.1. Single-component Diesel

The diesel_nheptane_MFL2017.cks chemistry represents diesel with n-heptane (mechanism name:
nc7h16) as the surrogate. The focus of this chemistry set is on modeling combustion and emissions
at low- to high-temperatures in diesel engines. The Model Fuel Library Validation Manual includes
the mechanism validation plots. The mechanism can be used to model soot emissions using the
pseudo-gas soot chemistry. This chemistry can be used to predict CO, HC (hydrocarbons), and NOx
emissions from diesel engines.

The mechanism has been reduced for the following range of conditions:

• 1. Pressure: 10–100 bar

• 2. Temperature: 700–2000 K

• 3. Equivalence ratio: 0.5–4

• 4. EGR: 0–40%

This mechanism has been reduced from the master mechanism “Diesel_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for diesel engines. The mechanism was reduced from this compre-
hensive master using the Reaction Workbench software, for the conditions listed above.

For the emissions, the following species predictions are expected to be accurately predicted:

1. Soot-precursor species (pseudo-gas only):

a. acetylene (c2h2)

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 MFL Pre-Reduced Mechanisms

b. benzene (c6h6)

c. phenyl (c6h5)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

Soot can be modeled as a pseudo-gas species; in the mechanism this species is named soot.

2.2.5.2. Multi-component Diesel

The 4-component diesel surrogate has a composition of 36 wt% n-hexadecane/9.7 wt% AMN/15.4
wt% HMN/38.9 wt% decalin. There are three chemistry sets for this surrogate:

1. diesel_4-comp_MFL2017.cks

2. diesel_4-comp_pseudo-gas-soot_MFL2017.cks

3. diesel_4-comp_detailed-soot_MFL2017.cks

The difference between the three chemistry sets is the soot model they can be used with; they are
any acetylene-based empirical soot model, the pseudo-gas soot model, and the Method of Moments
soot model, respectively. The same reduced chemistry set may be used for a surrogate whose
composition is different, as long as it consists of the same fuel components (or a subset) and includes
a similar amount of the fastest-burning component (in this case n-hexadecane). The target application
is modeling combustion at low- to high-temperatures in diesel engines. It can be used to track soot
particle mass, number and size in ANSYS Chemkin-Pro and Energico, and using the Method of
Moments in ANSYS Forte. This chemistry can be used to predict CO, HC (hydrocarbons), and NOx
emissions from diesel engines.

For the composition used in the reduction, the surrogate has the following liquid-fuel properties:

Aromatics, vol% 9.7

Cetane Number 54.4
Molar H/C ratio 1.87
Liq. Density, 0.83
g/cm3
Distillation curve
T10, K 487
T30, K 497
T50, K 514
T70, K 537
T90, K 554

The mechanism has been reduced for the following range of conditions:

1. Pressure: 1–100 bar

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Overview of the MFL Mechanisms

2. Temperature: 700–2000 K

3. Equivalence ratio: 0.5–4

4. EGR: 0–40%

This mechanism has been reduced from the master mechanism “Diesel_PAH_NOx” in the MFL
database, which has been thoroughly validated against fundamental experimental data for the
operating conditions of interest for diesel engines. The Model Fuel Library Validation Manual includes
the mechanism validation plots. The mechanism was reduced from this comprehensive master using
the Reaction Workbench software, for the conditions listed above.

For the emissions, the following species predictions are expected to be accurately predicted:

1. Soot-precursor species:

a. acetylene (c2h2)

b. butadiyne (c4h2)

c. propargyl (c3h3)

d. benzene (c6h6)

e. phenyl (c6h5)

f. toluene (c6h5ch3)

g. naphthalene (naph)

h. acenaphthalene (a2r5)

i. pyrene (a4)

j. coronene (coronene)

2. CO (co)

3. NOx (no and no2)

4. Unburned hydrocarbons

Soot can be modeled using the soot-surface mechanism and the Method of Moments soot model.

The species names in the chemistry file for the fuel species are:

1. n-hexadecane is nc16h34.

2. AMN is a2ch3.

3. Heptamethylnonane is hmn.

4. Decalin is decalin.

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 MFL Pseudo-Elementary Reaction Kinetics (PERK) Mechanisms

2.3. MFL Pseudo-Elementary Reaction Kinetics (PERK) Mechanisms

2.3.1. Introduction
Pseudo-Elementary Reaction Kinetics (PERK) mechanisms are developed to keep the size of the
mechanism small while enabling the ability to capture a broader range of conditions than with
models containing global reaction steps. While the pre-reduced mechanisms (see MFL Pre-Reduced
Mechanisms (p. 6)) preserve the accuracy of detailed mechanisms to a great extent, PERK mechanisms
are designed to forgo some of that accuracy and maintain a compact size of a component mechanism.

PERK mechanisms are constructed by considering only dominant reaction pathways for fuel reactions
among many that are found in a detailed mechanism. Reactions are formulated to omit intermediate
species, therefore resulting in products involving several small species. Rate constants for these reac-
tions are optimized to match predictions of the detailed mechanisms. Elementary reactions of methane
and hydrogen from the MFL are used without modification as the core chemistry in all PERK mechan-
isms.

2.3.2. Applying PERK Mechanisms

PERK mechanisms can be used for the combustion of the fuels listed in Table 2.2: Pseudo-Elementary
Reaction Kinetics (PERK) mechanisms provided with the MFL (p. 21). The mechanisms for those fuels
are also listed in the table. PERK mechanisms have been optimized for ignition times for stoichiometric
fuel/air mixtures at 10 atm over 700–2000 K. Recommended applications and ranges are:

• Predicted characteristics: ignition times, laminar flame speeds

• Emissions: NOx, CO, unburned hydrocarbons

• Range of conditions: 700–2000 K, 10–100 atm, phi: 0.5–1.5, dilution or EGR: 0–25%

Note:

PERK mechanisms are currently not designed to predict soot emissions.

Note:

Thermodynamic and transport data used by PERK mechanisms are the same as those
used by MFL master and skeletal mechanisms. Fluent users can use the Gasoline-
Diesel-Biodiesel_PAH_NOx_therm_MFL<version>.dat and Gasoline-
Diesel-Biodiesel_PAH_NOx_therm_MFL<version>.dat files that are located
in the ANSYS install directory under \reaction\data\ModelFuelLibrary\Mas-
ter.

Table 2.2: Pseudo-Elementary Reaction Kinetics (PERK) mechanisms provided with the MFL

Fuel Surrogate Components Species name Number

of
species
Natural methane ch4 33
gas

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Overview of the MFL Mechanisms

Propane 93 vol% methane/ 5% ethane/ 2% 93 vol% ch4/ 5% c2h6/ 2% 26

n-butane c4h10
Gasoline iso-octane ic8h18 32
22.4 wt% iso-octane/ 30.4% toluene/ 22.4 wt% ic8h18/ 30.4% 74
19.1% n-pentane/ 11.2% MCH/ 7.5% c6h5ch3/ 19.1% nc5h12/ 11.2%
1-hexene/ 7.3% 1,2,4-trimethyl benzene/ mch/ 7.5% c6h12-1/ 7.3%
2.1% n-butane tmb124/ 2.1% c4h10
Diesel n-heptane nc7h16 31
36 wt% n-hexadecane/ 9.7% AMN/ 16.4% 36 wt% nc16h34/ 9.7% a2ch3/ 55
HMN/ 38.9% decalin 15.4% hmn/ 38.9% decalin
Jet fuel n-dodecane nc12h26 31
36.6 wt% n-dodecane/ 32.2% 36.6 wt% nc12h26/ 32.2% hmn/ 69
heptamethylnonane/ 10.3% 10.3% mch/ 20.9% tmb124
methylcyclohexane/ 20.9%
1,2,4-trimethylbenzene

2.3.3. Choosing a Mechanism for a Specific Application: PERK vs. Pre-reduced

Mechanisms
A new simulation case's set-up and initial calibration is the most appropriate use for PERK mechanisms.
They allow fast simulation turnaround time while maintaining accuracy in chemistry. They can also
provide insights into the effects of variation in operating conditions and can speed up simulation-
based design of experiments. Once initial results are obtained, we recommend switching the chemistry
to a pre-reduced mechanism (see MFL Pre-Reduced Mechanisms (p. 6)) to confirm the results and
obtain more detailed information, such as speciation or soot predictions.

PERK mechanisms can be optimized further for conditions of interest using the Global Mechanism
Optimization facility in ANSYS Chemkin-Pro Reaction Workbench. Refer to the mechanism reduction
tutorial in the Reaction Workbench Tutorial Guide for an example of a mechanism optimization. The
manual is available from the ANSYS Help website at ansyshelp.ansys.com.

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Chapter 3: How to Use the MFL Mechanisms
The master mechanisms in the MFL can be used with several ANSYS software packages, including
Chemkin-Pro, Reaction Workbench. Energico, Forte, and Fluent. The Library mechanisms are platform-
independent.

Appropriate MFL master or pre-reduced mechanism for the tailored fuel model can further be reduced
using the targeted mechanism reduction capability in Chemkin-Pro Reaction Workbench. Refer to the
Reaction Workbench Tutorials and Best Practices manuals for more information.

3.1. Symbolic Names

When using a master mechanism in simulations, symbolic species names represent fuel components
in the species lists that are displayed for selection of fuel compositions. These symbolic species names
are listed for each fuel component in Table 3.1: Names of fuel and emissions species in the MFL mech-
anisms (p. 23). With MFL mechanisms, it is possible to model most real fuels by either exactly repres-
enting the chemical properties of the fuel or by formulating an appropriate surrogate for a specific fuel.
We recommend using Reaction Workbench to first formulate surrogates for liquid fuels using the com-
ponents in the MFL, and then reduce the appropriate master mechanism for the specific surrogate and
specific ranges of operating conditions desired for the application. Details about using Reaction Work-
bench for formulating surrogates and for mechanism reduction can be found in the Chemkin-Pro Reaction
Workbench User's Manual, or by visiting the ANSYS Help site.

Table 3.1: Names of fuel and emissions species in the MFL mechanisms

Common Name Name in MFL mechanisms Common Name Name in MFL

mechanisms
Hydrogen h2 2-methyl-2-butene bc5h10
n-eicosane nc20h42 1-hexene c6h12-1
n-octadecane nc18h38 2-hexene c6h12-2
n-hexadecane nc16h34 3-hexene c6h12-3
n-pentadecane nc15h32 1-pentene c5h10-1
n-tetradecane nc14h30 2-pentene c5h10-2
n-tridecane nc13h28 Carbon monoxide co
n-dodecane nc12h26 Methanol ch3oh
n-undecane nc11h24 Ethanol c2h5oh
n-decane nc10h22 n-Butanol nc4h9oh
n-nonane nc9h20 Tetrahydrofuran c4h8o1-4
n-octane nc8h18 ETFE etfe
n-heptane nc7h16 Methyl butanoate mb
n-hexane nc6h14 Methyl palmitate mhd

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How to Use the MFL Mechanisms

n-pentane nc5h12 Methyl stearate mod

n-butane c4h10 Methyl oleate mod9d
Propane c3h8 Methyl linoleate mod9d12d
Ethane c2h6 Methyl linolenate mod9d12d15d
Methane ch4 DME ch3och3
Heptamethylnonane hmn ETBE C6H14O
i-dodecane ic12h26 MTBE mtbe
i-octane ic8h18 Hydrogen sulfide h2s
i-hexane ic6h14 Calcium Carbonate caco3(s)
Neo-pentane neoc5h12 Butadiyne c4h2
iso-pentane ic5h12 1,3-butadiene c4h6
i-butane ic4h10 Propene c3h6
Phenyl c6h5 Allene c3h4-a
Cyclopentadiene cy13pd Acetylene c2h2
Benzene c6h6 Ethylene c2h4
Toluene c6h5ch3 Propargyl c3h3
n-Propylbenzene c6h5c3h7 Propyne c3h4-p
Ethylbenzene c6h5c2h5 Formaldehyde ch2o
n-Butylbenzene a1c4h9 Pyrene a4
o-xylene o-xylene Acenaphthalene a2r5
m-xylene m-xylene Soot (surface c(B)
mechanism)
p-xylene p-xylene Soot (pseudo-gas model) soot
1,2,4-trimethyl tmb124 Nitric oxide no
benzene
Coronene coronene Nitrogen dioxide no2
Naphthalene naph Nitrous oxide n2o
1-methylnaphthalene a2ch3 Ammonia nh3
Cyclohexane chx Oxygen o2
Methylcyclohexane mch Nitrogen n2
Decalin decalin Carbon dioxide co2

3.2. Creating a Surrogate for a Specific Test Fuel

Multi-component mechanisms for diesel and gasoline included with ANSYS Forte are reduced from the
master mechanisms for specific blends. They can readily be used for different blends with the same
components to represent fuels with different characteristics. Using the Surrogate Blend Optimizer tool
in ANSYS Chemkin-Pro Reaction Workbench can help in creating the best surrogate blend to match the
important known properties of the test fuel. It can create multi-component surrogates ranging from
two-component to much more complex versions, to match one or more properties, including:

• Octane or Cetane numbers

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 Creating a Surrogate for a Specific Test Fuel

• certain component specifications

• elemental H/C ratio

• density

• viscosity

• heating value

• Reid vapor pressure

• distillation curve

A screenshot of the tool’s Targets specification tab to specify the known properties of the test fuel is
shown in Figure 3.1: Example of Surrogate Blend Optimizer in ANSYS Chemkin-Pro Reaction Workbench.
Specification of test fuel properties, called Targets, is shown (p. 26).

For example, the goal is to obtain a surrogate for a gasoline with a lower percentage of aromatics and
similar ignition quality as that used in the gasoline_7-comp chemistry set. We can use the same mech-
anism as an input to the Surrogate Blend Optimizer to identify the component options available in the
mechanism. Any one or more known properties of the real fuel can be used as Targets. Here, the aro-
matics fraction is set to 0.2 to have 20 vol.% total aromatics in the blend. In addition, RON and MON
of 95 and 87, respectively, are used as targets, as shown in Figure 3.1: Example of Surrogate Blend Op-
timizer in ANSYS Chemkin-Pro Reaction Workbench. Specification of test fuel properties, called Targets,
is shown (p. 26). An optimized composition including 7 components will be generated that will match
those targets. If additional properties are available, they can be used as targets, if necessary.

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How to Use the MFL Mechanisms

Figure 3.1: Example of Surrogate Blend Optimizer in ANSYS Chemkin-Pro Reaction Workbench.
Specification of test fuel properties, called Targets, is shown

In general, the pre-reduced mechanisms can be used without additional validation if the following are
true:

• Percentage of any component in the desired surrogate is within 20% of the original surrogate for which the
mechanism has been reduced.

• If the desired octane or cetane numbers are within 20 numbers of those of the original surrogate.

More information about the Surrogate Blend Optimizer and model-fuel mixtures is available in the
Chemkin-Pro Reaction Workbench User's Manual and an example, the Surrogate Blend Optimizer (SBO)
tutorial, in the Reaction Workbench Tutorial Guide.

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