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Reaction Design: Driving Clean Combustion Design through Simulation

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Reaction Design
Reaction Design

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Reaction Design: Driving Clean Combustion Design through Simulation
RD software enables virtual experimentation RDs 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, Time Cost Testing Simulation
Focus 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 Mtoe
Model Fuel Consortium Members
Why MFC? Real fuels are too complex to simulate directly 100s of fuel components + 3 more pages
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
Assembling 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
MFC 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 45% 15% 3% 1% 15% 19% aromatics olefins c-paraffins i-paraffins n-paraffins n-heptane Iso-octane 1-pentene mchexane m-xylene ethanol n-heptane
MFC 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
Challenge 1: Widening range of petro fuels Sources of petroleum impact fuel combustion and performance profiles Fossil Fuel Resource Alternatives Source: Global Insight 2006
Challenge 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
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 formation
MFC-II drives clean combustion design Goals of MFC-II Quantitative assessment of design tradeoffs Soot particle-size control, NO x 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: CHEMKIN-PRO Technology Inspired by the MFC
CHEMKIN-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 Formation Ignition & Flame Speed
Speed-Up on Complex Models Required to Meet Modern Design Work Flow
Speed-Up on Complex Models Required to Meet Modern Design Work Flow 103 PSR Gas Turbine Network: From 5 hours to 13 minutes
Speed-Up on Complex Models Required to Meet Modern Design Work Flow IC Engine Model: From 53 minutes to 3 minutes
CHEMKIN-PROs Reaction Path Analyzer Graphically explore chemical bottlenecks Identify crucial species and reactions See the underlying chemistry in the process Key tool for mechanism reduction
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
Driving 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
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Reaction Design: Driving Clean Combustion Design through Simulation

  • 1. Reaction Design: Driving Clean Combustion Design through Simulation
  • 2. RD software enables virtual experimentation RDs 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, Time Cost Testing Simulation
  • 3. Focus 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 Mtoe
  • 5. Why MFC? Real fuels are too complex to simulate directly 100s of fuel components + 3 more pages
  • 6. 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
  • 7. Assembling 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 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 45% 15% 3% 1% 15% 19% aromatics olefins c-paraffins i-paraffins n-paraffins n-heptane Iso-octane 1-pentene mchexane m-xylene ethanol n-heptane
  • 9. MFC 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 fuels Sources of petroleum impact fuel combustion and performance profiles Fossil Fuel Resource Alternatives Source: Global Insight 2006
  • 11. Challenge 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 formation
  • 13. MFC-II drives clean combustion design Goals of MFC-II Quantitative assessment of design tradeoffs Soot particle-size control, NO x 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
  • 14. Introducing: CHEMKIN-PRO Technology Inspired by the MFC
  • 15. CHEMKIN-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 Formation Ignition & Flame Speed
  • 16. Speed-Up on Complex Models Required to Meet Modern Design Work Flow
  • 17. Speed-Up on Complex Models Required to Meet Modern Design Work Flow 103 PSR Gas Turbine Network: From 5 hours to 13 minutes
  • 18. Speed-Up on Complex Models Required to Meet Modern Design Work Flow IC Engine Model: From 53 minutes to 3 minutes
  • 19. CHEMKIN-PROs Reaction Path Analyzer Graphically explore chemical bottlenecks Identify crucial species and reactions See the underlying chemistry in the process Key tool for mechanism reduction
  • 20. 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 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