diff --git a/data/libraries.yml b/data/libraries.yml new file mode 100644 index 00000000..30549626 --- /dev/null +++ b/data/libraries.yml @@ -0,0 +1,153 @@ +# Recommended RMG libraries per application + +primary: + thermo: + - primaryThermoLibrary + - BurkeH2O2 + - Spiekermann_refining_elementary_reactions + - thermo_DFT_CCSDTF12_BAC + - DFT_QCI_thermo + - CBS_QB3_1dHR + kinetics: + - primaryH2O2 + +nitrogen: + thermo: + - NH3 + - NitrogenCurran + - CHON_G4 + - CN + - NOx2018 + - name: primaryNS + credence: low + - name: CHN + credence: low + - name: CHON + credence: low + - name: BurcatNS + credence: low + kinetics: + - primaryNitrogenLibrary + - HydrazinePDep + - Ethylamine + +sulfur: + thermo: + - name: primaryNS + credence: low + - name: SulfurGlarborgH2S + credence: low + - name: SulfurGlarborgBozzeli + credence: low + - name: BurcatNS + credence: low + kinetics: + - primarySulfurLibrary + - Sulfur/DMDS + - Sulfur/DMS + +combustion: + thermo: + - FFCM1(-) + - NOx2018 + - name: CHO + credence: low + kinetics: + - FFCM1(-) + - 2006_Joshi_OH_CO + - 2005_Senosiain_OH_C2H2 + - NOx2018 + +CH_pyrolysis: + thermo: + - NOx2018 + - Butadiene_Dimerization + - C10H11 + - s3_5_7_ane + - Fulvene_H + - naphthalene_H + - vinylCPD_H + - Lai_Hexylbenzene + - Narayanaswamy + - SABIC_aromatics_1dHR_extended + - SABIC_aromatics_1dHR + - SABIC_aromatics + - heavy_oil_ccsdtf12_1dHR + - bio_oil + - Chernov + - CurranPentane + - Klippenstein_Glarborg2016 + - name: CH + credence: low + kinetics: + - 2001_Tokmakov_H_Toluene_to_CH3_Benzene + - 2003_Miller_Propargyl_Recomb_High_P + - 2009_Sharma_C5H5_CH3_highP + - 2015_Buras_C2H3_C4H6_highP + - Butadiene_Dimerization + - C10H11 + - C12H11_pdep + - C2H2_init + - C6H5_C4H4_Mebel + - Fulvene_H + - Mebel_Naphthyl + - Mebel_C6H5_C2H2 + - biCPD_H_shift + - c-C5H5_CH3_Sharma + - fascella + - kislovB + - naphthalene_H + - vinylCPD_H + - First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP + - First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP + - First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP + - First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP + - First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP + - First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP + - First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP + - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP + - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP + - First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP + - First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective + - Aromatics_high_pressure/C10H10_1 + - Aromatics_high_pressure/C10H10_2 + - Aromatics_high_pressure/C10H10_H_abstraction + - Aromatics_high_pressure/C10H11_1 + - Aromatics_high_pressure/C10H11_2 + - Aromatics_high_pressure/C10H11_3 + - Aromatics_high_pressure/C10H11_4 + - Aromatics_high_pressure/C10H7 + - Aromatics_high_pressure/C10H8_H_abstraction_H_recomb + - Aromatics_high_pressure/C10H9_1 + - Aromatics_high_pressure/C10H9_2 + - Aromatics_high_pressure/C10H9_3 + - Aromatics_high_pressure/C10H9_4 + - Aromatics_high_pressure/C12H10_1 + - Aromatics_high_pressure/C12H10_2 + - Aromatics_high_pressure/C12H10_H_abstraction + - Aromatics_high_pressure/C12H11 + - Aromatics_high_pressure/C12H8_H_abstraction + - Aromatics_high_pressure/C12H9 + - Aromatics_high_pressure/C14H10_H_abstraction_H_recomb + - Aromatics_high_pressure/C14H11_1 + - Aromatics_high_pressure/C14H11_2 + - Aromatics_high_pressure/C14H11_3 + - Aromatics_high_pressure/C14H11_4 + - Aromatics_high_pressure/C14H9 + - Aromatics_high_pressure/C16H11 + - Aromatics_high_pressure/C7H8 + - Aromatics_high_pressure/C7H8_H_abstraction + - Aromatics_high_pressure/C7H9 + - Aromatics_high_pressure/C8H6_H_abstraction + - Aromatics_high_pressure/C8H7 + - Aromatics_high_pressure/C8H8_H_abstraction + - Aromatics_high_pressure/C8H9 + - Aromatics_high_pressure/C9H10_H_abstraction + - Aromatics_high_pressure/C9H11 + - Aromatics_high_pressure/C9H7 + - Aromatics_high_pressure/C9H8_1 + - Aromatics_high_pressure/C9H8_2 + - Aromatics_high_pressure/C9H8_H_abstraction + - Aromatics_high_pressure/C9H9_1 + - Aromatics_high_pressure/C9H9_2 +