Reaction Design:Reaction Design:Driving Clean Driving Clean

Combustion Design Combustion Design through Simulationthrough Simulation

Reaction Design:Reaction Design:Driving Clean Driving Clean

Combustion Design Combustion Design through Simulationthrough Simulation

2

RD software enables “virtual” experimentationRD software enables “virtual” experimentation

● RD’s software allows designers to visualize the effects of chemistry on their engine designs

● Simulation can help determine key parameters that can affect efficiency and emissions

● Engine designers can accurately simulate with different fuel combinations

● Simulation is much faster and much less expensive than prototype and testing

Complexity, Capability, TimeC

ost

Testing

Simulation

3

Focus on efficient combustion strategiesFocus on efficient combustion strategies

Source: World Energy Outlook 2006

● Over 83% of Energy Demand Growth will be in Fossil Fuels

Oil

Natural gas

Coal

Nuclear power

Hydro power

Other renewables

0

1 000

2 000

3 000

4 000

5 000

6 000

1970 1980 1990 2000 2010 2020 2030

Mto

e

4

Model Fuel Consortium MembersModel Fuel Consortium Members

5

Why MFC?Why MFC?

● Real fuels are too complex to simulate directly

● 100’s of fuel components

…

+ 3 more pages …

6

Pure fuel mixtures used to simulate real fuels Pure fuel mixtures used to simulate real fuels

● 1 or 2 molecules represent each significant chemical class, e.g.:

● Detailed chemistry models are built for each molecule

● Model fuels allow accurate simulation results reducing development time and need for experiments

Real Fuel Component Surrogate Fuel Candidate iso-paraffins iso-octane, hepta-methyl nonane normal paraffins n-heptane, n-hexadecane single ring aromatics toluene cyclo-paraffins methylcyclohexane olefinic species 1-pentene multi-ring aromatics alpha-methyl napthalene oxygenates methyl stearate, methyl linoleate

7

Assembling “Model” FuelsAssembling “Model” Fuels

● Tailor to prediction of desired combustion and physical properties:

– Ignition delay– Knocking tendency– Flame speeds– Pollutant emissions – Sooting tendency &

particle size distributions– Density, viscosity, heating value

8

MFC accomplishments and current workMFC accomplishments and current work

● Results to date include:– Developed new methodology for model

fuel creation– Created database of fuel component

models – Software tools to predict octane/cetane

number and reduce model sizes– Proved accuracy of the models through

extensive validation

● 2008 Work:– Model development for new fuels

(biofuels)– Further experimental validation– Investigation of soot pre-cursors

aromatics

olefins

c-paraffins

i-paraffins

n-paraffins

45%15%

3%1%15%

n-heptane

Iso-octane1-pentene

mchexanem-xylene

ethanol

19%

n-heptane

9

MFC members identified the need for MFC-IIMFC members identified the need for MFC-II

● Fuels landscape continues to change– Need dynamic generation of new components

● Major challenges related to particulate emissions– Prediction and control of particulate size and number required by

new regulations– Tradeoffs associated with fuel and engine technology changes

● Current soot models are insufficient– Only valid in very narrow ranges of operation– Not predictive and often give wrong trends– Do not enable innovation

10

Challenge 1: Widening range of petro fuelsChallenge 1: Widening range of petro fuels

● Sources of petroleum impact fuel combustion and performance profiles

Fossil Fuel Resource Alternatives

Source: Global Insight 2006

11

Challenge 2: Emissions regulationsChallenge 2: Emissions regulations

● A major driver of cost and design considerations

● New regulations include particle size limits

● Cost of catalyzed aftertreatment continues to rise

● System complexity challenges current design methods

Source: OISA 2007

12

● Particle growth and elimination must be taken into account in the design of next generation engines, fuels and aftertreatment systems

A. Mayer, SCAQMD/CARB Keynote, 2006

Challenge 3: Modeling particulate formationChallenge 3: Modeling particulate formation

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MFC-II drives clean combustion designMFC-II drives clean combustion design

Goals of MFC-II

● Quantitative assessment of design tradeoffs

– Soot particle-size control, NOx formation and engine performance

● Reduction of pollutants before “engine out” lowering the cost of aftertreatment

● Better simulation tools to allow accurate full system-level emulation

Introducing:Introducing:

CHEMKIN-PROCHEMKIN-PROTechnology Inspired by the Technology Inspired by the

MFCMFC

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CHEMKIN-PRO for Clean CombustionCHEMKIN-PRO for Clean Combustion

● Advanced version of de facto chemistry standard for Power Users

● Speed improvement reduces solution time from Days-to-Hours or from Hours-to-Minutes

● Enables use of more accurate chemistry in demanding applications

● Full feature set:

– Reaction Path Analyzer– Multi-Zone Engine Model– Soot/Particle Tracking– Uncertainty Analysis

Pollutant FormationIgnition &

Flame Speed

16

Speed-Up on Complex Models Required to Meet Modern Design Work FlowSpeed-Up on Complex Models Required to Meet Modern Design Work Flow

17

103 PSR Gas Turbine Network:From 5 hours to 13 minutes

Speed-Up on Complex Models Required to Meet Modern Design Work FlowSpeed-Up on Complex Models Required to Meet Modern Design Work Flow

18

IC Engine Model:From 53 minutes to 3 minutes

Speed-Up on Complex Models Required to Meet Modern Design Work FlowSpeed-Up on Complex Models Required to Meet Modern Design Work Flow

19

CHEMKIN-PRO’s Reaction Path AnalyzerCHEMKIN-PRO’s Reaction Path Analyzer

● Graphically explore chemical bottlenecks

● Identify crucial species and reactions

● See the underlying chemistry in the process

● Key tool for mechanism reduction

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CHEMKIN-PRO Multi-zone Modeling CHEMKIN-PRO Multi-zone Modeling

● A simulation-time efficient model for Homogeneous Charge Compression Ignition (HCCI) engines

● Facilitates parametric “what if” studies

– Engine/operating parameters– Reduction of combustion chemistry mechanism

● Addresses in-cylinder non-homogeneities

– Local heat loss– Residual gas or recycled exhaust gas

Pollutant Formation Near Wall

& Crevices

Ignition & Flame Speed

in Bowl

21

Driving Clean Combustion DesignDriving Clean Combustion Design

● Reaction Design is working with industry to bring clean combustion technologies to the market

● MFC delivering gasoline and diesel tools and mechanisms to the transportation industry

● Launching MFC-II to focus on particulates and alternative fuels

● CHEMKIN-PRO delivers the speed to take advantage of the new mechanism understanding

Thank YouThank You