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Chemistry

  • Test the theoretical reaction rates for dissociation of CH4 with different collision partner (CH4, H2, H)
  • Verifying the correct TCE implementation by determining the reaction rate through reaction probabilities
  • Reference databases show acceptable agreement with Arrhenius results
    • Forward (Deviation of reference database between 5% and 70% (greater error at lower temperatures))
      • T=2000K: 9.30667349721537E-23
      • T=3000K: 6.45483346357596E-20
      • T=4000K: 8.47045706992641E-19
      • T=5000K: 2.6227470394402E-18
      • T=6000K: 4.23134040912595E-18
    • Backward (Deviation of reference database below 6%)
      • T=2000K: 1.49066395794696E-41
      • T=3000K: 5.39890380048881E-43
      • T=4000K: 5.69483168886693E-44
      • T=5000K: 1.04555682001156E-44
      • T=6000K: 2.68952129104968E-45
  • Initial composition: n=4e22 at equal parts CH4, CH3, H2 and H
  • Settings
    • BackwardReacRate = true
    • DSMCReservoirSim = true
    • DSMCReservoirSimRate = true
    • DSMCReservoirStatistic = false