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Development of Validated Catalytic Process Models Requires Simulation of Complex Chemistry and Sophisticated Experiments

  • Experimental capabilities
    • Stagnation flow reactors (2)
    • Flow-tube reactors (2)
    • Test cells (3)
    • Raman, LIF, MS, GC/MS, FTIR, surface analysis
    • Modulated molecular beam MS

  • Modeling/simulation capabilities
    • Reacting flow modeling:
      • Chemkin Suite (0-D, 1-D, 2-D)
      • Star-CD + Chemkin (2-D, 3-D)
      • RRKM (transition-state theory)
      • equilibrium codes
    • Thermodynamic data base of >3000 gas-phase compounds

  • Recent projects
    • Dow (Ethane to ethylene)
    • Praxair (syngas formation)
    • KBR (autothermal reforming)
    •


    Contact:
    Tony McDaniel
    amcdani@sandia.gov
    (925) 294-1440

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