Reaction Design: Driving Clean Combustion Design through Simulation
RD software enables “virtual” experimentation <ul><li>RD’s software allows designers to visualize the effects of chemistry...
Focus on efficient combustion strategies Source:  World Energy Outlook 2006 <ul><li>Over 83% of Energy Demand Growth will ...
Model Fuel Consortium Members
Why MFC? <ul><li>Real fuels are too complex to simulate directly </li></ul><ul><li>100’s of fuel components </li></ul>… + ...
Pure fuel mixtures used to simulate real fuels  <ul><li>1 or 2 molecules represent each significant chemical class, e.g.: ...
Assembling “Model” Fuels <ul><li>Tailor to prediction of desired combustion and physical properties: </li></ul><ul><ul><li...
MFC accomplishments and current work <ul><li>Results to date include: </li></ul><ul><ul><li>Developed new methodology for ...
MFC members identified the need for MFC-II <ul><li>Fuels landscape continues to change </li></ul><ul><ul><li>Need dynamic ...
Challenge 1: Widening range of petro fuels <ul><li>Sources of petroleum impact fuel combustion and performance profiles </...
Challenge 2: Emissions regulations <ul><li>A major driver of cost and design considerations </li></ul><ul><li>New regulati...
<ul><li>Particle growth and elimination must be taken into account in the design of next generation engines, fuels and aft...
MFC-II drives clean combustion design <ul><li>Goals of MFC-II </li></ul><ul><li>Quantitative assessment of design tradeoff...
Introducing: CHEMKIN-PRO Technology Inspired by the MFC
CHEMKIN-PRO for Clean Combustion <ul><li>Advanced version of  de facto  chemistry standard for  Power Users </li></ul><ul>...
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-PRO’s Reaction Path Analyzer <ul><li>Graphically explore chemical bottlenecks </li></ul><ul><li>Identify crucial s...
CHEMKIN-PRO Multi-zone Modeling <ul><li>A simulation-time efficient model for  Homogeneous Charge Compression  Ignition (H...
Driving Clean Combustion Design <ul><li>Reaction Design is working with industry to bring clean combustion technologies to...
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Reaction Design: Driving Clean Combustion Design through Simulation

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Industry-leading simulation technology in an affordable, flexible and easy-to-use package that provides a cost-effective solution for simulation projects

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Reaction Design: Driving Clean Combustion Design through Simulation

  1. 1. Reaction Design: Driving Clean Combustion Design through Simulation
  2. 2. RD software enables “virtual” experimentation <ul><li>RD’s software allows designers to visualize the effects of chemistry on their engine designs </li></ul><ul><li>Simulation can help determine key parameters that can affect efficiency and emissions </li></ul><ul><li>Engine designers can accurately simulate with different fuel combinations </li></ul><ul><li>Simulation is much faster and much less expensive than prototype and testing </li></ul>Complexity, Capability, Time Cost Testing Simulation
  3. 3. Focus on efficient combustion strategies Source: World Energy Outlook 2006 <ul><li>Over 83% of Energy Demand Growth will be in Fossil Fuels </li></ul>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
  4. 4. Model Fuel Consortium Members
  5. 5. Why MFC? <ul><li>Real fuels are too complex to simulate directly </li></ul><ul><li>100’s of fuel components </li></ul>… + 3 more pages …
  6. 6. Pure fuel mixtures used to simulate real fuels <ul><li>1 or 2 molecules represent each significant chemical class, e.g.: </li></ul><ul><li>Detailed chemistry models are built for each molecule </li></ul><ul><li>Model fuels allow accurate simulation results reducing development time and need for experiments </li></ul>
  7. 7. Assembling “Model” Fuels <ul><li>Tailor to prediction of desired combustion and physical properties: </li></ul><ul><ul><li>Ignition delay </li></ul></ul><ul><ul><li>Knocking tendency </li></ul></ul><ul><ul><li>Flame speeds </li></ul></ul><ul><ul><li>Pollutant emissions </li></ul></ul><ul><ul><li>Sooting tendency & particle size distributions </li></ul></ul><ul><ul><li>Density, viscosity, heating value </li></ul></ul>
  8. 8. MFC accomplishments and current work <ul><li>Results to date include: </li></ul><ul><ul><li>Developed new methodology for model fuel creation </li></ul></ul><ul><ul><li>Created database of fuel component models </li></ul></ul><ul><ul><li>Software tools to predict octane/cetane number and reduce model sizes </li></ul></ul><ul><ul><li>Proved accuracy of the models through extensive validation </li></ul></ul><ul><li>2008 Work: </li></ul><ul><ul><li>Model development for new fuels (biofuels) </li></ul></ul><ul><ul><li>Further experimental validation </li></ul></ul><ul><ul><li>Investigation of soot pre-cursors </li></ul></ul>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. 9. MFC members identified the need for MFC-II <ul><li>Fuels landscape continues to change </li></ul><ul><ul><li>Need dynamic generation of new components </li></ul></ul><ul><li>Major challenges related to particulate emissions </li></ul><ul><ul><li>Prediction and control of particulate size and number required by new regulations </li></ul></ul><ul><ul><li>Tradeoffs associated with fuel and engine technology changes </li></ul></ul><ul><li>Current soot models are insufficient </li></ul><ul><ul><li>Only valid in very narrow ranges of operation </li></ul></ul><ul><ul><li>Not predictive and often give wrong trends </li></ul></ul><ul><ul><li>Do not enable innovation </li></ul></ul>
  10. 10. Challenge 1: Widening range of petro fuels <ul><li>Sources of petroleum impact fuel combustion and performance profiles </li></ul>Fossil Fuel Resource Alternatives Source: Global Insight 2006
  11. 11. Challenge 2: Emissions regulations <ul><li>A major driver of cost and design considerations </li></ul><ul><li>New regulations include particle size limits </li></ul><ul><li>Cost of catalyzed aftertreatment continues to rise </li></ul><ul><li>System complexity challenges current design methods </li></ul>Source: OISA 2007
  12. 12. <ul><li>Particle growth and elimination must be taken into account in the design of next generation engines, fuels and aftertreatment systems </li></ul>A. Mayer, SCAQMD/CARB Keynote, 2006 Challenge 3: Modeling particulate formation
  13. 13. MFC-II drives clean combustion design <ul><li>Goals of MFC-II </li></ul><ul><li>Quantitative assessment of design tradeoffs </li></ul><ul><ul><li>Soot particle-size control, NO x formation and engine performance </li></ul></ul><ul><li>Reduction of pollutants before “engine out” lowering the cost of aftertreatment </li></ul><ul><li>Better simulation tools to allow accurate full system-level emulation </li></ul>
  14. 14. Introducing: CHEMKIN-PRO Technology Inspired by the MFC
  15. 15. CHEMKIN-PRO for Clean Combustion <ul><li>Advanced version of de facto chemistry standard for Power Users </li></ul><ul><li>Speed improvement reduces solution time from Days-to-Hours or from Hours-to-Minutes </li></ul><ul><li>Enables use of more accurate chemistry in demanding applications </li></ul><ul><li>Full feature set: </li></ul><ul><ul><li>Reaction Path Analyzer </li></ul></ul><ul><ul><li>Multi-Zone Engine Model </li></ul></ul><ul><ul><li>Soot/Particle Tracking </li></ul></ul><ul><ul><li>Uncertainty Analysis </li></ul></ul>Pollutant Formation Ignition & Flame Speed
  16. 16. Speed-Up on Complex Models Required to Meet Modern Design Work Flow
  17. 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. 18. Speed-Up on Complex Models Required to Meet Modern Design Work Flow IC Engine Model: From 53 minutes to 3 minutes
  19. 19. CHEMKIN-PRO’s Reaction Path Analyzer <ul><li>Graphically explore chemical bottlenecks </li></ul><ul><li>Identify crucial species and reactions </li></ul><ul><li>See the underlying chemistry in the process </li></ul><ul><li>Key tool for mechanism reduction </li></ul>
  20. 20. CHEMKIN-PRO Multi-zone Modeling <ul><li>A simulation-time efficient model for Homogeneous Charge Compression Ignition (HCCI) engines </li></ul><ul><li>Facilitates parametric “what if” studies </li></ul><ul><ul><li>Engine/operating parameters </li></ul></ul><ul><ul><li>Reduction of combustion chemistry mechanism </li></ul></ul><ul><li>Addresses in-cylinder non-homogeneities </li></ul><ul><ul><li>Local heat loss </li></ul></ul><ul><ul><li>Residual gas or recycled exhaust gas </li></ul></ul>Pollutant Formation Near Wall & Crevices Ignition & Flame Speed in Bowl
  21. 21. Driving Clean Combustion Design <ul><li>Reaction Design is working with industry to bring clean combustion technologies to the market </li></ul><ul><li>MFC delivering gasoline and diesel tools and mechanisms to the transportation industry </li></ul><ul><li>Launching MFC-II to focus on particulates and alternative fuels </li></ul><ul><li>CHEMKIN-PRO delivers the speed to take advantage of the new mechanism understanding </li></ul>
  22. 22. Thank You

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