diff --git a/input/recommended_libraries.yml b/input/recommended_libraries.yml new file mode 100644 index 0000000000..235802a25e --- /dev/null +++ b/input/recommended_libraries.yml @@ -0,0 +1,268 @@ +# Recommended RMG libraries per chemistry type. +# Used by RMG's 'auto' library selection mode. +# Each set maps to thermo, kinetics, and transport library lists. +# Kinetics entries can be plain strings or dicts of {name: str, seed: bool}. +# +# CH pyrolysis is split into two sets: +# CH_pyrolysis_core — fundamental high-T C/H chemistry (acetylene initiation, +# alkane cracking, small radical thermo). Auto-included when +# C present, T >= 800 K, and no O in species. +# PAH_formation — first ring formation, naphthalene pathways (CPD + HACA), +# second ring growth, larger PAH chemistry, alkyl-aromatics. +# Only auto-included when no O in species; otherwise requires +# the explicit keyword in the input file. + +primary: + thermo: + - primaryThermoLibrary + - BurkeH2O2 # H/O + - Spiekermann_refining_elementary_reactions # RMG's own high-level calculations for small species + - thermo_DFT_CCSDTF12_BAC # Trusted thermo library + - DFT_QCI_thermo # Trusted thermo library + - CBS_QB3_1dHR # Trusted thermo library + kinetics: + - name: primaryH2O2 # H/O seed + seed: true + transport: + - PrimaryTransportLibrary + - OneDMinN2 + - NOx2018 + - GRI-Mech + +oxidation: + thermo: + - FFCM1(-) # H2/CO/C1 reaction model + - FormicAcid # C1 oxidation pathways, inc. HOCO and HOCHO PESs + - NOx2018 # C1/C1/C-N/N + kinetics: + - FormicAcid # C1 oxidation pathways, inc. HOCO and HOCHO PESs + - FFCM1(-) # H2/CO/C1 reaction model + - NOx2018 # C1/C1/C-N/N + - 2005_Senosiain_OH_C2H2 # OH + acetylene surface reactions + transport: [] + +nitrogen: + thermo: + - NH3 # foundational NH3 thermo + - NOx2018 # C1/C1/C-N/N + - NitrogenCurran # computations for nitrogen-containing compounds + - CHON_G4 # CHON small molecule G4 + kinetics: + - primaryNitrogenLibrary # foundational nitrogen kinetics in combustion + - NOx2018 # C1/C1/C-N/N + - HydrazinePDep # well-skipping pressure-dependent reactions on the N3H5 and N4H6 PESs + - Ethylamine + transport: [] + +sulfur: + thermo: + - SulfurLibrary + kinetics: + - primarySulfurLibrary + - Sulfur/DMDS + - Sulfur/DMS + transport: [] + +# Core high-T C/H chemistry: acetylene initiation, alkane cracking, fundamental radicals +CH_pyrolysis_core: + thermo: + - NOx2018 # C1/C1/C-N/N + - Butadiene_Dimerization + - Chernov + - heavy_oil_ccsdtf12_1dHR + - Klippenstein_Glarborg2016 + kinetics: + - C2H2_init + - Klippenstein_Glarborg2016 + - Chernov + transport: [] + +# PAH formation and growth: first ring, naphthalene, polycyclic aromatics, alkyl-aromatics +PAH_formation: + thermo: + - 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 + - bio_oil + kinetics: + # First aromatic ring formation + - 2001_Tokmakov_H_Toluene_to_CH3_Benzene + - 2003_Miller_Propargyl_Recomb_High_P + - 2009_Sharma_C5H5_CH3_highP + - 2015_Buras_C2H3_C4H6_highP + - fascella + - kislovB + # Naphthalene pathways (CPD route + HACA) + - Butadiene_Dimerization + - C10H11 + - Fulvene_H + - biCPD_H_shift + - naphthalene_H + - vinylCPD_H + - Mebel_C6H5_C2H2 + - Mebel_Naphthyl + # Larger aromatics and PAH growth + - C6H5_C4H4_Mebel + - C12H11_pdep + - c-C5H5_CH3_Sharma + - Lai_Hexylbenzene + - Narayanaswamy + # First-to-second aromatic ring sub-libraries + - 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 PES libraries + - 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 + transport: [] + +liquid_oxidation: + thermo: [] + kinetics: + - Chung_solvation_corrections + transport: [] + +surface: + thermo: + - surfaceThermoPt111 + kinetics: + - name: Surface/CPOX_Pt/Deutschmann2006_adjusted + seed: false + # BEP rules probably work better, but you have to put O2 and CO adsorption in your seed or RMG won't find them + - Surface/Methane/Vlachos_Pt111 + - Surface/Methane/Vlachos_Rh + - Surface/Methane/Deutschmann_Ni + - Surface/DOC/Arevalo_Pt111 + - Surface/DOC/Ishikawa_Rh111 + - Surface/DOC/Mhadeshwar_Pt111 + transport: [] + +surface_nitrogen: + thermo: [] + kinetics: + # Ammonia decomposition / oxidation on various facets + - Surface/Ammonia/Schneider_Pt111 + - Surface/Ammonia/Schneider_Pt211 + - Surface/Ammonia/Schneider_Rh111 + - Surface/Ammonia/Schneider_Rh211 + - Surface/Ammonia/Schneider_Pd111 + - Surface/Ammonia/Schneider_Pd211 + - Surface/Ammonia/Novell_Pt111 + - Surface/Ammonia/Novell_Rh111 + - Surface/Ammonia/Novell_Pd111 + - Surface/Ammonia/Duan_Ni111 + - Surface/Ammonia/Duan_Ni211 + - Surface/Ammonia/Vlachos_Ru0001 + - Surface/Ammonia/Roldan_Ru0001 + - Surface/Ammonia/Popa_Rh111 + - Surface/Ammonia/Offermans_Pt111 + - Surface/Ammonia/Kraehnert_Pt111 + - Surface/Ammonia/Rebrov_Pt111 + - Surface/Ammonia/Scheuer_Pt + # Hydrazine decomposition + - Surface/Hydrazine/Roldan_Cu111 + - Surface/Hydrazine/Roldan_Ir111 + # Nitrogen-specific DOC reactions + - Surface/DOC/Nitrogen + transport: [] + +halogens: + thermo: + - Chlorinated_Hydrocarbons #Chlorinated hydrocarbons used to fit/validate Cl GAV's and non-NNI's + - Chlorination #chlorinated species from many sources (CBS-QB3, Burcat, etc.), recommended as a secondary library for Chlorine models + - CHOBr_G4 #non-cyclic and cyclic closed & radical small molecules with at least 1 Br & C, H, O. G4 method. + - CHOClBr_G4 # non-cyclic, closed/radical, at least 1 Cl and 1 Br & C, H, O. G4 method. + - CHOCl_G4 # non-cyclic/cyclic, closed/radical, at least 1 Cl & C, H, O. G4 method. + - CHOFBr_G4 # non-cyclic, closed/radical, at least 1 F and 1 Br & C, H, O. G4 method. + - CHOFClBr_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl, 1 Br & C, H, O. G4 method. + - CHOFCl_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl & C, H, O. G4 method. + - CHOF_G4 # non-cyclic/cyclic closed/radical, at least 1 F & C, H, O. G4 method. + - Fluorine #thermo to pair with "NIST_Fluorine" kinetic library + - halogens #to be used for F/Cl/Br-containing systems, various sources (i.e. G4/RRHO, ATcT) + - iodinated_Hydrocarbons + - 2-BTP_G4 #to pair with the 2-BTP thermo library. F- and Br-containing species, G4 level of theory, RRHO approx. + - 2-BTP #to use with "2-BTP" kinetic library. Computed with G3MP2B3 & G3B3 composite ab initio methods; Geometries, vib. freq.,and ZPE calculated at B3LYP/6–31G(d) level of theory. + kinetics: + - 2-BTP #flame suppression chemistry for 2-bromo-3,3,3-trifluoropropene + - CH3Cl #chloromethane pyrolysis/oxidation and relevant H-abstraction reactions, combined with CRECK C1-C3 mechanism + - CF2BrCl # suppression chemistry of Halon 1211 (CF2BrCl) + light hydrocarbon (CH4, C2H4, and C3H8) chemistry + - DTU_mech_CH3Cl # pyrolysis/oxidation of methyl chloride + - NIST_Fluorine # C1-C2 hydrofluorocarbon combustion of refrigerants + - Iodine-R_recombination + - YF #combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF) + transport: + - NIST_Fluorine + +electrochem: + thermo: + - LithiumPrimaryThermo + - LithiumPrimaryThermo2 + - LithiumAdditionalThermo + - computationalLithiumElectrode + - electrocatThermo + - electrocatLiThermo + - LithiumSurface + - surfaceThermoLi + kinetics: + - LithiumPrimaryKinetics + - LithiumPrimaryKinetics2 + - LithiumPrimaryChargedKinetics + - LithiumAnalogyKinetics + - LithiumSurface + - LithiumSurfaceAnalogy + transport: []