diff --git a/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_Conc_cb6r3_ae7_aq.txt b/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_Conc_cb6r3_ae7_aq.txt new file mode 100644 index 000000000..94c4c7f51 --- /dev/null +++ b/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_Conc_cb6r3_ae7_aq.txt @@ -0,0 +1,342 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.4. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +ALD2 ,ppbV ,1000.0*ALD2[1] +BENZENE ,ppbV ,1000.0*BENZENE[1] +CO ,ppbV ,1000.0*CO[1] +ETH ,ppbV ,1000.0*ETH[1] +ETHA ,ppbV ,1000.0*ETHA[1] +FORM ,ppbV ,1000.0*FORM[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(OH[1]+HO2[1]) +OH ,ppbV ,1000.0*(OH[1]) +ISOP ,ppbV ,1000.0*ISOP[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(NTR1[1]+NTR2[1]+INTR[1]) +PANS ,ppbV ,1000.0*(PAN[1]+PANX[1]+OPAN[1]) +NOY ,ppbV ,1000.0* (NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1]+HNO3[1]+PNA[1] \ + +CRON[1]+CLNO2[1]+CLNO3[1]) \ + +PANS[0]+NTR[0]+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*TERP[1] +TOL ,ppbV ,1000.0*TOL[1] +XYL ,ppbV ,1000.0*XYLMN[1] + +!Additional Toxic gases +!ACROLEIN ,ug m-3 ,1000.0*(ACROLEIN[1]*1.9365*DENS[2]) +!ACRO_PRIMARY ,ug m-3 ,1000.0*(ACRO_PRIMARY*1.9365*DENS[2]) +!ALD2_PRIMARY ,ug m-3 ,1000.0*(ALD2_PRIMARY[1]*1.5188*DENS[2]) +!FORM_PRIMARY ,ug m-3 ,1000.0*(FORM_PRIMARY[1]*1.0356*DENS[2]) +!BUTADIENE13 ,ug m-3 ,1000.0*(BUTADIENE13[1]*1.8674*DENS[2]) +!HCL ,ppbV ,1000.0*HCL[1] +!TOLUENE ,ppbV ,1000.0*TOLU[1] + +!Mercuric gas species +!HG_0 ,ng/m3 ,1000.0*(HG[1]*8.3330*DENS[2]*1000.0) +!HG_II ,ng/m3 ,1000.0*(HGIIGAS[1]*8.3330*DENS[2]*1000.0) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +!ALDX ,ppbV ,1000.0*ALDX[1] +!IOLE ,ppbV ,1000.0*IOLE[1] +!OLE ,ppbV ,1000.0*OLE[1] +!PAR ,ppbV ,1000.0*PAR[1] +!PAN ,ppbV ,1000.0*PAN[1] +!SULF ,ppbV ,1000.0*SULF[1] +! emitted VOCs +!VOC ,ppbC ,1000.0* (PAR[1] +2.0*ETHA[1] +3.0*PRPA[1] +MEOH[1]\ +! +2.0*ETH[1] +2.0*ETOH[1] +2.0*OLE[1] +3.0*ACET[1] \ +! +7.0*TOL[1] +8.0*XYLMN[1] +6.0*BENZENE[1] \ +! +FORM[1] +3.0*GLY[1] +4.0*KET[1] +2.0*ETHY[1] \ +! +2.0*ALD2[1] + 4.0*IOLE[1] + 2.0*ALDX[1] \ +! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1] +10.*APIN[1]) + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +APOCI ,ugC m-3 ,ALVPO1I[1]/1.39 + ASVPO1I[1]/1.32 + ASVPO2I[1]/1.26 \ + +APOCI[1] +APOCJ ,ugC m-3 ,ALVPO1J[1]/1.39 + ASVPO1J[1]/1.32 + ASVPO2J[1]/1.26 \ + +ASVPO3J[1]/1.21 + AIVPO1J[1]/1.17 + APOCJ[1] +APOCIJ ,ugC m-3 ,APOCI[0] + APOCJ[0] + +APOMI ,ug m-3 ,ALVPO1I[1] + ASVPO1I[1] + ASVPO2I[1] + APOCI[1] \ + +APNCOMI[1] +APOMJ ,ug m-3 ,ALVPO1J[1] + ASVPO1J[1] + ASVPO2J[1] + APOCJ[1] \ + +ASVPO3J[1] + AIVPO1J[1] + APNCOMJ[1] +APOMIJ ,ug m-3 ,APOMI[0] + APOMJ[0] + +ASOCI ,ugC m-3 ,ALVOO1I[1]/2.27 + ALVOO2I[1]/2.06 \ + +ASVOO1I[1]/1.88 + ASVOO2I[1]/1.73 +ASOCJ ,ugC m-3 ,AISO1J[1]/2.20 + AISO2J[1]/2.23 + AISO3J[1]/2.80 \ + +AMT1J[1]/1.67 + AMT2J[1]/1.67 + AMT3J[1]/1.72 \ + +AMT4J[1]/1.53 + AMT5J[1]/1.57 + AMT6J[1]/1.40 \ + +AMTNO3J[1]/1.90 + AMTHYDJ[1]/1.54 \ + +AGLYJ[1]/2.13 + ASQTJ[1]/1.52 \ + +AORGCJ[1]/2.00 + AOLGBJ[1]/2.10 + AOLGAJ[1]/2.50 \ + +ALVOO1J[1]/2.27 + ALVOO2J[1]/2.06 + ASVOO1J[1]/1.88 \ + +ASVOO2J[1]/1.73 + ASVOO3J[1]/1.60 \ + +AAVB1J[1]/2.70 + AAVB2J[1]/2.35 + AAVB3J[1]/2.17 \ + +AAVB4J[1]/1.99 + APCSOJ[1]/2.00 +ASOCIJ ,ugC m-3 ,ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] + ASVOO2I[1] +ASOMJ ,ug m-3 ,+AISO1J[1]+ AISO2J[1] + AISO3J[1] \ + +AMT1J[1] + AMT2J[1] + AMT3J[1] \ + +AMT4J[1] + AMT5J[1] + AMT6J[1] \ + +AMTNO3J[1] + AMTHYDJ[1] \ + +AGLYJ[1] + ASQTJ[1] \ + +AORGCJ[1] + AOLGBJ[1] + AOLGAJ[1] \ + +ALVOO1J[1] + ALVOO2J[1] + ASVOO1J[1] \ + +ASVOO2J[1] + ASVOO3J[1] + APCSOJ[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] \ + +ASVOO2I[1] +AORGAJ ,ug m-3 ,ALVOO1J[1] + ALVOO2J[1] \ + +ASVOO1J[1] + ASVOO2J[1] + ASVOO3J[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] + AOLGAJ[1] + APCSOJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AMT1J[1] + AMT2J[1] + AMT3J[1] + AMT4J[1] \ + +AMT5J[1] + AMT6J[1] + AMTNO3J[1] \ + +AMTHYDJ[1] + AISO1J[1] + AISO2J[1] \ + +AISO3J[1] + ASQTJ[1] + AOLGBJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_cb6r3_ae7_aq.txt b/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_cb6r3_ae7_aq.txt index 93c331fa3..aaf8dcba9 100644 --- a/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_cb6r3_ae7_aq.txt +++ b/CCTM/src/MECHS/cb6r3_ae7_aq/SpecDef_cb6r3_ae7_aq.txt @@ -154,10 +154,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_Conc_cb6r5_ae7_aq.txt b/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_Conc_cb6r5_ae7_aq.txt new file mode 100644 index 000000000..256778402 --- /dev/null +++ b/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_Conc_cb6r5_ae7_aq.txt @@ -0,0 +1,346 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.4. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +ALD2 ,ppbV ,1000.0*ALD2[1] +BENZENE ,ppbV ,1000.0*BENZENE[1] +CO ,ppbV ,1000.0*CO[1] +ETH ,ppbV ,1000.0*ETH[1] +ETHA ,ppbV ,1000.0*ETHA[1] +FORM ,ppbV ,1000.0*FORM[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(OH[1]+HO2[1]) +OH ,ppbV ,1000.0*(OH[1]) +ISOP ,ppbV ,1000.0*ISOP[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(NTR1[1]+NTR2[1]+INTR[1]) +PANS ,ppbV ,1000.0*(PAN[1]+PANX[1]+OPAN[1]) +NOY ,ppbV ,1000.0* (NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1]+HNO3[1]+PNA[1] \ + +CRON[1]+CLNO2[1]+CLNO3[1]) \ + +PANS[0]+NTR[0]+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*TERP[1] +TOL ,ppbV ,1000.0*TOL[1] +XYL ,ppbV ,1000.0*XYLMN[1] + +!Additional Toxic gases +!ACROLEIN ,ug m-3 ,1000.0*(ACROLEIN[1]*1.9365*DENS[2]) +!ACRO_PRIMARY ,ug m-3 ,1000.0*(ACRO_PRIMARY*1.9365*DENS[2]) +!ALD2_PRIMARY ,ug m-3 ,1000.0*(ALD2_PRIMARY[1]*1.5188*DENS[2]) +!FORM_PRIMARY ,ug m-3 ,1000.0*(FORM_PRIMARY[1]*1.0356*DENS[2]) +!BUTADIENE13 ,ug m-3 ,1000.0*(BUTADIENE13[1]*1.8674*DENS[2]) +!HCL ,ppbV ,1000.0*HCL[1] +!TOLUENE ,ppbV ,1000.0*TOLU[1] + +!Mercuric gas species +!HG_0 ,ng/m3 ,1000.0*(HG[1]*8.3330*DENS[2]*1000.0) +!HG_II ,ng/m3 ,1000.0*(HGIIGAS[1]*8.3330*DENS[2]*1000.0) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +!ALDX ,ppbV ,1000.0*ALDX[1] +!IOLE ,ppbV ,1000.0*IOLE[1] +!OLE ,ppbV ,1000.0*OLE[1] +!PAR ,ppbV ,1000.0*PAR[1] +!PAN ,ppbV ,1000.0*PAN[1] +!SULF ,ppbV ,1000.0*SULF[1] +! emitted VOCs +!VOC ,ppbC ,1000.0* (PAR[1] +2.0*ETHA[1] +3.0*PRPA[1] +MEOH[1]\ +! +2.0*ETH[1] +2.0*ETOH[1] +2.0*OLE[1] +3.0*ACET[1] \ +! +7.0*TOL[1] +8.0*XYLMN[1] +6.0*BENZENE[1] \ +! +FORM[1] +3.0*GLY[1] +4.0*KET[1] +2.0*ETHY[1] \ +! +2.0*ALD2[1] + 4.0*IOLE[1] + 2.0*ALDX[1] \ +! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1] +10.*APIN[1]) + +!! DMS and MSA. Users can uncomment them if they choose. +DMS ,ppbV ,1000.0*DMS[1] +MSA ,ppbV ,1000.0*MSA[1] + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +APOCI ,ugC m-3 ,ALVPO1I[1]/1.39 + ASVPO1I[1]/1.32 + ASVPO2I[1]/1.26 \ + +APOCI[1] +APOCJ ,ugC m-3 ,ALVPO1J[1]/1.39 + ASVPO1J[1]/1.32 + ASVPO2J[1]/1.26 \ + +ASVPO3J[1]/1.21 + AIVPO1J[1]/1.17 + APOCJ[1] +APOCIJ ,ugC m-3 ,APOCI[0] + APOCJ[0] + +APOMI ,ug m-3 ,ALVPO1I[1] + ASVPO1I[1] + ASVPO2I[1] + APOCI[1] \ + +APNCOMI[1] +APOMJ ,ug m-3 ,ALVPO1J[1] + ASVPO1J[1] + ASVPO2J[1] + APOCJ[1] \ + +ASVPO3J[1] + AIVPO1J[1] + APNCOMJ[1] +APOMIJ ,ug m-3 ,APOMI[0] + APOMJ[0] + +ASOCI ,ugC m-3 ,ALVOO1I[1]/2.27 + ALVOO2I[1]/2.06 \ + +ASVOO1I[1]/1.88 + ASVOO2I[1]/1.73 +ASOCJ ,ugC m-3 ,AISO1J[1]/2.20 + AISO2J[1]/2.23 + AISO3J[1]/2.80 \ + +AMT1J[1]/1.67 + AMT2J[1]/1.67 + AMT3J[1]/1.72 \ + +AMT4J[1]/1.53 + AMT5J[1]/1.57 + AMT6J[1]/1.40 \ + +AMTNO3J[1]/1.90 + AMTHYDJ[1]/1.54 \ + +AGLYJ[1]/2.13 + ASQTJ[1]/1.52 \ + +AORGCJ[1]/2.00 + AOLGBJ[1]/2.10 + AOLGAJ[1]/2.50 \ + +ALVOO1J[1]/2.27 + ALVOO2J[1]/2.06 + ASVOO1J[1]/1.88 \ + +ASVOO2J[1]/1.73 + ASVOO3J[1]/1.60 \ + +AAVB1J[1]/2.70 + AAVB2J[1]/2.35 + AAVB3J[1]/2.17 \ + +AAVB4J[1]/1.99 + APCSOJ[1]/2.00 +ASOCIJ ,ugC m-3 ,ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] + ASVOO2I[1] +ASOMJ ,ug m-3 ,+AISO1J[1]+ AISO2J[1] + AISO3J[1] \ + +AMT1J[1] + AMT2J[1] + AMT3J[1] \ + +AMT4J[1] + AMT5J[1] + AMT6J[1] \ + +AMTNO3J[1] + AMTHYDJ[1] \ + +AGLYJ[1] + ASQTJ[1] \ + +AORGCJ[1] + AOLGBJ[1] + AOLGAJ[1] \ + +ALVOO1J[1] + ALVOO2J[1] + ASVOO1J[1] \ + +ASVOO2J[1] + ASVOO3J[1] + APCSOJ[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] \ + +ASVOO2I[1] +AORGAJ ,ug m-3 ,ALVOO1J[1] + ALVOO2J[1] \ + +ASVOO1J[1] + ASVOO2J[1] + ASVOO3J[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] + AOLGAJ[1] + APCSOJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AMT1J[1] + AMT2J[1] + AMT3J[1] + AMT4J[1] \ + +AMT5J[1] + AMT6J[1] + AMTNO3J[1] \ + +AMTHYDJ[1] + AISO1J[1] + AISO2J[1] \ + +AISO3J[1] + ASQTJ[1] + AOLGBJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_cb6r5_ae7_aq.txt b/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_cb6r5_ae7_aq.txt index 7f05451c6..fc281652d 100644 --- a/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_cb6r5_ae7_aq.txt +++ b/CCTM/src/MECHS/cb6r5_ae7_aq/SpecDef_cb6r5_ae7_aq.txt @@ -113,8 +113,8 @@ XYL ,ppbV ,1000.0*XYLMN[1] ! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1] +10.*APIN[1]) !! DMS and MSA. Users can uncomment them if they choose. -!DMS ,ppbV ,1000.0*DMS[1] -!MSA ,ppbV ,1000.0*MSA[1] +DMS ,ppbV ,1000.0*DMS[1] +MSA ,ppbV ,1000.0*MSA[1] !-------------------------------------------! !--------------- Particles -----------------! @@ -156,10 +156,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_Conc_cb6r5hap_ae7_aq.txt b/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_Conc_cb6r5hap_ae7_aq.txt new file mode 100644 index 000000000..21fce5f7f --- /dev/null +++ b/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_Conc_cb6r5hap_ae7_aq.txt @@ -0,0 +1,436 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.4. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +ALD2 ,ppbV ,1000.0*ALD2[1] +BENZENE ,ppbV ,1000.0*BENZENE[1] +CO ,ppbV ,1000.0*CO[1] +ETH ,ppbV ,1000.0*ETH[1] +ETHA ,ppbV ,1000.0*ETHA[1] +FORM ,ppbV ,1000.0*FORM[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(OH[1]+HO2[1]) +OH ,ppbV ,1000.0*(OH[1]) +ISOP ,ppbV ,1000.0*ISOP[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(NTR1[1]+NTR2[1]+INTR[1]) +PANS ,ppbV ,1000.0*(PAN[1]+PANX[1]+OPAN[1]) +NOY ,ppbV ,1000.0* (NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1]+HNO3[1]+PNA[1] \ + +CRON[1]+CLNO2[1]+CLNO3[1]) \ + +PANS[0]+NTR[0]+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*TERP[1] +TOL ,ppbV ,1000.0*TOL[1] +XYL ,ppbV ,1000.0*XYLMN[1] + +!! Additional Global, Regional and Urban Toxic gases +ACROLEIN ,ug/m3 ,1000.0*(ACROLEIN[1]*1.9365*DENS[2]) +ACRY_NITRILE ,ug/m3 ,1000.0*(ACRY_NITRILE[1]*1.8329*DENS[2]) +ALD2_UGM3 ,ug/m3 ,1000.0*(ALD2[1]*1.5188*DENS[2]) +ALD2_PRIMARY ,ug/m3 ,1000.0*(ALD2_PRIMARY[1]*1.5188*DENS[2]) +BENZENE_UGM3 ,ug/m3 ,1000.0*(BENZENE[1]*2.6959*DENS[2]) +BR2_C2_12 ,ug/m3 ,1000.0*(BR2_C2_12[1]*6.4860*DENS[2]) +BUTADIENE13 ,ug/m3 ,1000.0*(BUTADIENE13[1]*1.8674*DENS[2]) +CHCL3 ,ug/m3 ,1000.0*(CHCL3[1]*4.1215*DENS[2]) +CL_ETHE ,ug/m3 ,1000.0*(CL_ETHE[1]*2.1574*DENS[2]) +CL2 ,ppbV ,1000.0*CL2[1] +CL2_C2_12 ,ug/m3 ,1000.0*(CL2_C2_12[1]*3.4173*DENS[2]) +CL2_ME ,ug/m3 ,1000.0*(CL2_ME[1]*2.9306*DENS[2]) +CL3_ETHE ,ug/m3 ,1000.0*(CL3_ETHE[1]*4.5357*DENS[2]) +CL4_ETHE ,ug/m3 ,1000.0*(CL4_ETHE[1]*5.7232*DENS[2]) +CL4_ETHANE ,ug/m3 ,1000.0*(CL4_ETHANE[1]*5.7956*DENS[2]) +CARBONTET ,ug/m3 ,1000.0*(CARBONTET[1]*5.3089*DENS[2]) +DICL_BENZENE ,ug/m3 ,1000.0*(DICL_BENZENE[1]*5.069*DENS[2]) +DICL_PROPENE ,ug/m3 ,1000.0*(DICL_PROPENE[1]*3.8316*DENS[2]) +ETOH ,ppbV ,1000.0*ETOH[1] +ETOX ,ug/m3 ,1000.0*(ETOX[1]*1.5223*DENS[2]) +FORM_UGM3 ,ug/m3 ,1000.0*(FORM[1]*1.0356*DENS[2]) +FORM_PRIMARY ,ug/m3 ,1000.0*(FORM_PRIMARY[1]*1.0356*DENS[2]) +HCL ,ppbV ,1000.0*HCL[1] +HEXMETH_DIS ,ug/m3 ,1000.0*(HEXMETH_DIS[1]*5.8000*DENS[2]) +HYDRAZINE ,ug/m3 ,1000.0*(HYDRAZINE[1]*3.3793*DENS[2]) +MEOH ,ppbV ,1000.0*MEOH[1] +XYLENE ,ppbV ,1000.0*XYLENE[1] +MAL_ANHYDRID ,ug/m3 ,1000.0*(MAL_ANHYDRID[1]*3.3843*DENS[2]) +NAPHTHALENE ,ug/m3 ,1000.0*(NAPHTHALENE[1]*4.4253*DENS[2]) +PROPY_DICL ,ug/m3 ,1000.0*(PROPYL_DICL[1]*3.9006*DENS[2]) +QUINOLINE ,ug/m3 ,1000.0*(QUINOLINE[1]*4.4598*DENS[2]) +TOLU ,ppbV ,1000.0*TOLU[1] +TOL_DIIS ,ug/m3 ,1000.0*(TOL_DIIS[1]*6.0069*DENS[2]) +TRIETHYLAMIN ,ug/m3 ,1000.0*(TRIETHYLAMIN[1]*3.4986*DENS[2]) +ACET_NITRILE ,ug/m3 ,1000.0*(ACET_NITRILE[1]*1.4155*DENS[2]) +STYRENE ,ug/m3 ,1000.0*(STYRENE[1]*3.5914*DENS[2]) +ACRYACID ,ug/m3 ,1000.0*(ACRYACID[1]*2.4849*DENS[2]) +HEXANE ,ug/m3 ,1000.0*(HEXANE[1]*2.9717*DENS[2]) +METHCHLORIDE ,ug/m3 ,1000.0*(METHCHLORIDE[1]*1.7410*DENS[2]) +CARBSULFIDE ,ug/m3 ,1000.0*(CARBSULFIDE[1]*2.0714*DENS[2]) +CHLOROPRENE ,ug/m3 ,1000.0*(CHLOROPRENE[1]*3.0530*DENS[2]) +ETHYLBENZENE ,ug/m3 ,1000.0*(ETHYLBENZENE[1]*3.6610*DENS[2]) + +!! Inert PAH tracers +PAH_000E0 ,ug/m3 ,1000.0*(PAH_000E0[1]*6.4340*DENS[2]) +PAH_176E5 ,ug/m3 ,1000.0*(PAH_176E5[1]*6.8314*DENS[2]) +PAH_880E5 ,ug/m3 ,1000.0*(PAH_880E5[1]*6.8383*DENS[2]) +PAH_176E4 ,ug/m3 ,1000.0*(PAH_176E4[1]*8.7907*DENS[2]) +PAH_176E3 ,ug/m3 ,1000.0*(PAH_176E3[1]*9.6166*DENS[2]) +PAH_192E3 ,ug/m3 ,1000.0*(PAH_192E3[1]*9.2745*DENS[2]) +PAH_101E2 ,ug/m3 ,1000.0*(PAH_101E2[1]*10.4493*DENS[2]) +PAH_176E2 ,ug/m3 ,1000.0*(PAH_176E2[1]*8.8556*DENS[2]) +PAH_114E1 ,ug/m3 ,1000.0*(PAH_114E1[1]*3.3793*DENS[2]) + +!Mercuric gas species +HG_0 ,ng/m3 ,1000.0*(HG[1]*8.3330*DENS[2]*1000.0) +HG_II ,ng/m3 ,1000.0*(HGIIGAS[1]*8.3330*DENS[2]*1000.0) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +!ALDX ,ppbV ,1000.0*ALDX[1] +!CLNO2 ,ppbV ,1000.0*CLNO2[1] +!IOLE ,ppbV ,1000.0*IOLE[1] +!OLE ,ppbV ,1000.0*OLE[1] +!PAR ,ppbV ,1000.0*PAR[1] +!PAN ,ppbV ,1000.0*PAN[1] +!PANX ,ppbV ,1000.0*PANX[1] +!SULF ,ppbV ,1000.0*SULF[1] +!VOC ,ppbC ,1000.0* ( PAR[1] + 2.0*ETH[1] + MEOH[1] + 2.0*ETOH[1] \ +! +2.0*OLE[1] + 7.0*TOL[1] + 8.0*XYLMN[1]+ FORM[1] \ +! +2.0*ALD2[1] + 2.0*ETHA[1] + 4.0*IOLE[1] + 2.0*ALDX[1] \ +! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1]) + +!! DMS and MSA. Users can uncomment them if they choose. +DMS ,ppbV ,1000.0*DMS[1] +MSA ,ppbV ,1000.0*MSA[1] + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +APOCI ,ugC m-3 ,ALVPO1I[1]/1.39 + ASVPO1I[1]/1.32 + ASVPO2I[1]/1.26 \ + +APOCI[1] +APOCJ ,ugC m-3 ,ALVPO1J[1]/1.39 + ASVPO1J[1]/1.32 + ASVPO2J[1]/1.26 \ + +ASVPO3J[1]/1.21 + AIVPO1J[1]/1.17 + APOCJ[1] +APOCIJ ,ugC m-3 ,APOCI[0] + APOCJ[0] + +APOMI ,ug m-3 ,ALVPO1I[1] + ASVPO1I[1] + ASVPO2I[1] + APOCI[1] \ + +APNCOMI[1] +APOMJ ,ug m-3 ,ALVPO1J[1] + ASVPO1J[1] + ASVPO2J[1] + APOCJ[1] \ + +ASVPO3J[1] + AIVPO1J[1] + APNCOMJ[1] +APOMIJ ,ug m-3 ,APOMI[0] + APOMJ[0] + +ASOCI ,ugC m-3 ,ALVOO1I[1]/2.27 + ALVOO2I[1]/2.06 \ + +ASVOO1I[1]/1.88 + ASVOO2I[1]/1.73 +ASOCJ ,ugC m-3 ,AISO1J[1]/2.20 + AISO2J[1]/2.23 + AISO3J[1]/2.80 \ + +AMT1J[1]/1.67 + AMT2J[1]/1.67 + AMT3J[1]/1.72 \ + +AMT4J[1]/1.53 + AMT5J[1]/1.57 + AMT6J[1]/1.40 \ + +AMTNO3J[1]/1.90 + AMTHYDJ[1]/1.54 \ + +AGLYJ[1]/2.13 + ASQTJ[1]/1.52 \ + +AORGCJ[1]/2.00 + AOLGBJ[1]/2.10 + AOLGAJ[1]/2.50 \ + +ALVOO1J[1]/2.27 + ALVOO2J[1]/2.06 + ASVOO1J[1]/1.88 \ + +ASVOO2J[1]/1.73 + ASVOO3J[1]/1.60 \ + +AAVB1J[1]/2.70 + AAVB2J[1]/2.35 + AAVB3J[1]/2.17 \ + +AAVB4J[1]/1.99 + APCSOJ[1]/2.00 +ASOCIJ ,ugC m-3 ,ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] + ASVOO2I[1] +ASOMJ ,ug m-3 ,+AISO1J[1]+ AISO2J[1] + AISO3J[1] \ + +AMT1J[1] + AMT2J[1] + AMT3J[1] \ + +AMT4J[1] + AMT5J[1] + AMT6J[1] \ + +AMTNO3J[1] + AMTHYDJ[1] \ + +AGLYJ[1] + ASQTJ[1] \ + +AORGCJ[1] + AOLGBJ[1] + AOLGAJ[1] \ + +ALVOO1J[1] + ALVOO2J[1] + ASVOO1J[1] \ + +ASVOO2J[1] + ASVOO3J[1] + APCSOJ[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] \ + +ASVOO2I[1] +AORGAJ ,ug m-3 ,ALVOO1J[1] + ALVOO2J[1] \ + +ASVOO1J[1] + ASVOO2J[1] + ASVOO3J[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] + AOLGAJ[1] + APCSOJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AMT1J[1] + AMT2J[1] + AMT3J[1] + AMT4J[1] \ + +AMT5J[1] + AMT6J[1] + AMTNO3J[1] \ + +AMTHYDJ[1] + AISO1J[1] + AISO2J[1] \ + +AISO3J[1] + ASQTJ[1] + AOLGBJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! Deisel PM Species +DIESEL_PM10 ,ug m-3 ,ADE_OTHRI[1]*FPM10AIT[3] + ADE_OTHRJ[1]*FPM10ACC[3] \ + +ADE_ECI[1] *FPM10AIT[3] + ADE_ECJ[1] *FPM10ACC[3] \ + +ADE_OCI[1] *FPM10AIT[3] + ADE_OCJ[1] *FPM10ACC[3] \ + + ADE_SO4J[1] *FPM10ACC[3] \ + + ADE_NO3J[1] *FPM10ACC[3] \ + + ADE_CORS[1] *FPM10COR[3] +DIESEL_PM25 ,ug m-3 ,ADE_OTHRI[1]*FPM25AIT[3] + ADE_OTHRJ[1]*FPM25ACC[3] \ + +ADE_ECI[1] *FPM25AIT[3] + ADE_ECJ[1] *FPM25ACC[3] \ + +ADE_OCI[1] *FPM25AIT[3] + ADE_OCJ[1] *FPM25ACC[3] \ + + ADE_SO4J[1] *FPM25ACC[3] \ + + ADE_NO3J[1] *FPM25ACC[3] \ + + ADE_CORS[1] *FPM25COR[3] + +!!Benzo-A-Pyrene, gas and aerosol species +BAP_GAS ,ng/m3 ,1.0e6*8.7017*BENAPY[1]*DENS[2] , gas phase benzo-a-pyrene +BAP_AERO ,ng/m3 ,1000.0*(ABENAPYI[1]+ABENAPYJ[1]) , fine aerosol phase benzo-a-pyrene +BAP_FAERO , ,BAP_AERO[0]/(BAP_AERO[0]+BAP_GAS[0]), aerosol fraction benzo-a-pyrene +BAP_PM10 ,ng/m3 ,1000.0*(ABENAPYI[1]*FPM10AIT[3] + ABENAPYJ[1]*FPM10ACC[3]) +BAP_PM25 ,ng/m3 ,1000.0*(ABENAPYI[1]*FPM25AIT[3] + ABENAPYJ[1]*FPM25ACC[3]) + +!Toxic Metallic PM species +BERYLLIUM_PM10 ,ng m-3 ,1000.0*(ABEI[1]*FPM10AIT[3] + ABEJ[1]*FPM10ACC[3]) +BERYLLIUM_PM25 ,ng m-3 ,1000.0*(ABEI[1]*FPM25AIT[3] + ABEJ[1]*FPM25ACC[3]) +CADMIUM_PM10 ,ng m-3 ,1000.0*(ACDI[1]*FPM10AIT[3] + ACDJ[1]*FPM10ACC[3]) +CADMIUM_PM25 ,ng m-3 ,1000.0*(ACDI[1]*FPM25AIT[3] + ACDJ[1]*FPM25ACC[3]) +CR_III_PM10 ,ng m-3 ,1000.0*(ACR_IIII[1]*FPM10AIT[3] + ACR_IIIJ[1]*FPM10ACC[3]) +CR_III_PM25 ,ng m-3 ,1000.0*(ACR_IIII[1]*FPM25AIT[3] + ACR_IIIJ[1]*FPM25ACC[3]) +CR_VI_PM10 ,ng m-3 ,1000.0*(ACR_VII[1]*FPM10AIT[3] + ACR_VIJ[1]*FPM10ACC[3]) +CR_VI_PM25 ,ng m-3 ,1000.0*(ACR_VII[1]*FPM25AIT[3] + ACR_VIJ[1]*FPM25ACC[3]) +CHROMIUM_PM10 ,ng m-3 ,CR_III_PM10[0] + CR_VI_PM10[0] +CHROMIUM_PM25 ,ng m-3 ,CR_III_PM25[0] + CR_VI_PM25[0] +LEAD_PM10 ,ng m-3 ,1000.0*(APBI[1]*FPM10AIT[3] + APBJ[1]*FPM10ACC[3]) +LEAD_PM25 ,ng m-3 ,1000.0*(APBI[1]*FPM25AIT[3] + APBJ[1]*FPM25ACC[3]) +MANGANESE_PM10 ,ng m-3 ,1000.0*(AMN_HAPSI[1]*FPM10AIT[3] + AMN_HAPSJ[1]*FPM10ACC[3]) +MANGANESE_PM25 ,ng m-3 ,1000.0*(AMN_HAPSI[1]*FPM25AIT[3] + AMN_HAPSJ[1]*FPM25ACC[3]) +NICKEL_PM10 ,ng m-3 ,1000.0*(ANII[1]*FPM10AIT[3] + ANIJ[1]*FPM10ACC[3]) +NICKEL_PM25 ,ng m-3 ,1000.0*(ANII[1]*FPM25AIT[3] + ANIJ[1]*FPM25ACC[3]) +ARSENIC_PM10 ,ng m-3 ,1000.0*(AASI[1]*FPM10AIT[3] + AASJ[1]*FPM10ACC[3]) +ARSENIC_PM25 ,ng m-3 ,1000.0*(AASI[1]*FPM25AIT[3] + AASJ[1]*FPM25ACC[3]) + +!Mercuric PM species +HG_PM10 ,ng m-3 ,1000.0*(APHGI[1]*FPM10AIT[3] + APHGJ[1]*FPM10ACC[3]) +HG_PM25 ,ng m-3 ,1000.0*(APHGI[1]*FPM25AIT[3] + APHGJ[1]*FPM25ACC[3]) + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_cb6r5hap_ae7_aq.txt b/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_cb6r5hap_ae7_aq.txt index 4735d31e2..7fc520689 100644 --- a/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_cb6r5hap_ae7_aq.txt +++ b/CCTM/src/MECHS/cb6r5hap_ae7_aq/SpecDef_cb6r5hap_ae7_aq.txt @@ -198,10 +198,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_Conc_cb6r5m_ae7_aq.txt b/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_Conc_cb6r5m_ae7_aq.txt new file mode 100644 index 000000000..723d1173c --- /dev/null +++ b/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_Conc_cb6r5m_ae7_aq.txt @@ -0,0 +1,347 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.4. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +ALD2 ,ppbV ,1000.0*ALD2[1] +BENZENE ,ppbV ,1000.0*BENZENE[1] +CO ,ppbV ,1000.0*CO[1] +ETH ,ppbV ,1000.0*ETH[1] +ETHA ,ppbV ,1000.0*ETHA[1] +FORM ,ppbV ,1000.0*FORM[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(OH[1]+HO2[1]) +OH ,ppbV ,1000.0*(OH[1]) +ISOP ,ppbV ,1000.0*ISOP[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(NTR1[1]+NTR2[1]+INTR[1]) +PANS ,ppbV ,1000.0*(PAN[1]+PANX[1]+OPAN[1]) +NOY ,ppbV ,1000.0* (NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1]+HNO3[1]+PNA[1] \ + +CRON[1]+CLNO2[1]+CLNO3[1] \ + +BRNO2[1]+BRNO3[1]+INO[1]+INO2[1]+INO3[1]) \ + +PANS[0]+NTR[0]+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*TERP[1] +TOL ,ppbV ,1000.0*TOL[1] +XYL ,ppbV ,1000.0*XYLMN[1] + +!Additional Toxic gases +!ACROLEIN ,ug m-3 ,1000.0*(ACROLEIN[1]*1.9365*DENS[2]) +!ACRO_PRIMARY ,ug m-3 ,1000.0*(ACRO_PRIMARY*1.9365*DENS[2]) +!ALD2_PRIMARY ,ug m-3 ,1000.0*(ALD2_PRIMARY[1]*1.5188*DENS[2]) +!FORM_PRIMARY ,ug m-3 ,1000.0*(FORM_PRIMARY[1]*1.0356*DENS[2]) +!BUTADIENE13 ,ug m-3 ,1000.0*(BUTADIENE13[1]*1.8674*DENS[2]) +!HCL ,ppbV ,1000.0*HCL[1] +!TOLUENE ,ppbV ,1000.0*TOLU[1] + +!Mercuric gas species +!HG_0 ,ng/m3 ,1000.0*(HG[1]*8.3330*DENS[2]*1000.0) +!HG_II ,ng/m3 ,1000.0*(HGIIGAS[1]*8.3330*DENS[2]*1000.0) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +!ALDX ,ppbV ,1000.0*ALDX[1] +!IOLE ,ppbV ,1000.0*IOLE[1] +!OLE ,ppbV ,1000.0*OLE[1] +!PAR ,ppbV ,1000.0*PAR[1] +!PAN ,ppbV ,1000.0*PAN[1] +!SULF ,ppbV ,1000.0*SULF[1] +! emitted VOCs +!VOC ,ppbC ,1000.0* (PAR[1] +2.0*ETHA[1] +3.0*PRPA[1] +MEOH[1]\ +! +2.0*ETH[1] +2.0*ETOH[1] +2.0*OLE[1] +3.0*ACET[1] \ +! +7.0*TOL[1] +8.0*XYLMN[1] +6.0*BENZENE[1] \ +! +FORM[1] +3.0*GLY[1] +4.0*KET[1] +2.0*ETHY[1] \ +! +2.0*ALD2[1] + 2.0*ETHA[1] + 4.0*IOLE[1] + 2.0*ALDX[1] \ +! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1] +10.*APIN[1]) + +!! DMS and MSA. Users can uncomment them if they choose. +DMS ,ppbV ,1000.0*DMS[1] +MSA ,ppbV ,1000.0*MSA[1] + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +APOCI ,ugC m-3 ,ALVPO1I[1]/1.39 + ASVPO1I[1]/1.32 + ASVPO2I[1]/1.26 \ + +APOCI[1] +APOCJ ,ugC m-3 ,ALVPO1J[1]/1.39 + ASVPO1J[1]/1.32 + ASVPO2J[1]/1.26 \ + +ASVPO3J[1]/1.21 + AIVPO1J[1]/1.17 + APOCJ[1] +APOCIJ ,ugC m-3 ,APOCI[0] + APOCJ[0] + +APOMI ,ug m-3 ,ALVPO1I[1] + ASVPO1I[1] + ASVPO2I[1] + APOCI[1] \ + +APNCOMI[1] +APOMJ ,ug m-3 ,ALVPO1J[1] + ASVPO1J[1] + ASVPO2J[1] + APOCJ[1] \ + +ASVPO3J[1] + AIVPO1J[1] + APNCOMJ[1] +APOMIJ ,ug m-3 ,APOMI[0] + APOMJ[0] + +ASOCI ,ugC m-3 ,ALVOO1I[1]/2.27 + ALVOO2I[1]/2.06 \ + +ASVOO1I[1]/1.88 + ASVOO2I[1]/1.73 +ASOCJ ,ugC m-3 ,AISO1J[1]/2.20 + AISO2J[1]/2.23 + AISO3J[1]/2.80 \ + +AMT1J[1]/1.67 + AMT2J[1]/1.67 + AMT3J[1]/1.72 \ + +AMT4J[1]/1.53 + AMT5J[1]/1.57 + AMT6J[1]/1.40 \ + +AMTNO3J[1]/1.90 + AMTHYDJ[1]/1.54 \ + +AGLYJ[1]/2.13 + ASQTJ[1]/1.52 \ + +AORGCJ[1]/2.00 + AOLGBJ[1]/2.10 + AOLGAJ[1]/2.50 \ + +ALVOO1J[1]/2.27 + ALVOO2J[1]/2.06 + ASVOO1J[1]/1.88 \ + +ASVOO2J[1]/1.73 + ASVOO3J[1]/1.60 \ + +AAVB1J[1]/2.70 + AAVB2J[1]/2.35 + AAVB3J[1]/2.17 \ + +AAVB4J[1]/1.99 + APCSOJ[1]/2.00 +ASOCIJ ,ugC m-3 ,ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] + ASVOO2I[1] +ASOMJ ,ug m-3 ,+AISO1J[1]+ AISO2J[1] + AISO3J[1] \ + +AMT1J[1] + AMT2J[1] + AMT3J[1] \ + +AMT4J[1] + AMT5J[1] + AMT6J[1] \ + +AMTNO3J[1] + AMTHYDJ[1] \ + +AGLYJ[1] + ASQTJ[1] \ + +AORGCJ[1] + AOLGBJ[1] + AOLGAJ[1] \ + +ALVOO1J[1] + ALVOO2J[1] + ASVOO1J[1] \ + +ASVOO2J[1] + ASVOO3J[1] + APCSOJ[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] \ + +ASVOO2I[1] +AORGAJ ,ug m-3 ,ALVOO1J[1] + ALVOO2J[1] \ + +ASVOO1J[1] + ASVOO2J[1] + ASVOO3J[1] \ + +AAVB1J[1] + AAVB2J[1] + AAVB3J[1] \ + +AAVB4J[1] + AOLGAJ[1] + APCSOJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AMT1J[1] + AMT2J[1] + AMT3J[1] + AMT4J[1] \ + +AMT5J[1] + AMT6J[1] + AMTNO3J[1] \ + +AMTHYDJ[1] + AISO1J[1] + AISO2J[1] \ + +AISO3J[1] + ASQTJ[1] + AOLGBJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_cb6r5m_ae7_aq.txt b/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_cb6r5m_ae7_aq.txt index c6bbe5915..e5a9c07b1 100644 --- a/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_cb6r5m_ae7_aq.txt +++ b/CCTM/src/MECHS/cb6r5m_ae7_aq/SpecDef_cb6r5m_ae7_aq.txt @@ -113,7 +113,9 @@ XYL ,ppbV ,1000.0*XYLMN[1] ! +2.0*ALD2[1] + 2.0*ETHA[1] + 4.0*IOLE[1] + 2.0*ALDX[1] \ ! +5.0*ISOP[1] + 10.0*TERP[1]+ 10.0*NAPH[1] +10.*APIN[1]) - +!! DMS and MSA. Users can uncomment them if they choose. +DMS ,ppbV ,1000.0*DMS[1] +MSA ,ppbV ,1000.0*MSA[1] !-------------------------------------------! !--------------- Particles -----------------! @@ -155,10 +157,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/MECHS/cracmm1_aq/SpecDef_Conc_cracmm1_aq.txt b/CCTM/src/MECHS/cracmm1_aq/SpecDef_Conc_cracmm1_aq.txt new file mode 100644 index 000000000..2de5447e1 --- /dev/null +++ b/CCTM/src/MECHS/cracmm1_aq/SpecDef_Conc_cracmm1_aq.txt @@ -0,0 +1,382 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.2. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +CO ,ppbV ,1000.0*CO[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(HO[1]+HO2[1]) +OH ,ppbV ,1000.0*HO[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(ONIT[1]+ISON[1]+TRPN[1]+NALD[1]), organic nitrates in RACM2 +PANS ,ppbV ,1000.0*(PAN[1]+PPN[1]+MPAN[1]) +NOY ,ppbV ,1000.0*(NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1] \ + +HNO3[1]+HNO4[1]+PAN[1]+PPN[1]+MPAN[1] \ + +ISON[1]+TRPN[1]+ONIT[1]+NALD[1])+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*(API[1]+LIM[1]), a-pinene and limonene monoterpenes in RACM2 + +! Deprecate these names in future +ETH ,ppbV ,1000.0*ETE[1], ethene is ETE in RACM2 +ETHA ,ppbV ,1000.0*ETH[1], ethane is ETH in RACM2 +ALD2 ,ppbV ,1000.0*ACD[1], acetaldehyde is ACD in RACM2 +FORM ,ppbV ,1000.0*HCHO[1], formaldehyde is HCHO RACM2 +ISOP ,ppbV ,1000.0*ISO[1], isoprene is ISO in RACM2 +TOL ,ppbV ,1000.0*TOL[1] + +! Hydrocarbons for evaluation. Note an "s" on the end indicates a collection of species from AQS +ACETALDEHYDE ,ppbV ,1000.0*ACD[1] +ACETYLENE ,ppbV ,1000.0*ACE[1] +ACROLEIN ,ppbV ,1000.0*ACRO[1] +ACETONE ,ppbV ,1000.0*ACT[1] +BUTADIENE13 ,ppbV ,1000.0*BDE13[1] +BENZENE ,ppbV ,1000.0*BEN[1] +ETHYLENE ,ppbV ,1000.0*ETE[1], ethene is ETE in RACM2 +ETHANE ,ppbV ,1000.0*ETH[1], ethane is ETH in RACM2 +ISOPRENE ,ppbV ,1000.0*ISO[1], isoprene is ISO in RACM2 +FORMALDEHYDE ,ppbV ,1000.0*HCHO[1], formaldehyde is HCHO RACM2 +MEKETONE ,ppbV ,1000.0*MEK[1] +TOLUENE ,ppbV ,1000.0*TOL[1] +XYLENES ,ppbV ,1000.0*(XYE[1]+XYM[1]) +HCPROPANES ,ppbV ,1000.0*(HC3[1]) +HCPENTANES ,ppbV ,1000.0*(HC5[1]) +HCDECANES ,ppbV ,1000.0*(HC10[1]), formerly HC8 +OLEFINS ,ppbV ,1000.0*(OLI[1]+OLT[1]) +ABPINENES ,ppbV ,1000.0*(API[1]) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +ALDX ,ppbV ,1000.0*ALD[1], C3 and higher aldehydes is ALD in RACM2 +!NOZ ,ppbV ,NOY[0]-NOX[0] +!SULF ,ppbV ,1000.0*SULF[1] +! SIGROC: S/IVOC alk and oxy gas species +LSIVROC ,ppbC ,1000.0* (9.5*VROCIOXY[1] \ + +14.0*VROCP5ARO[1]+13.0*VROCP6ARO[1] \ + +30.0*VROCN2ALK[1]+29.0*VROCN1ALK[1] \ + +28.0*VROCP0ALK[1]+27.0*VROCP1ALK[1] \ + +24.0*VROCP2ALK[1]+21.0*VROCP3ALK[1] \ + +18.0*VROCP4ALK[1]+14.0*VROCP5ALK[1] \ + +13.0*VROCP6ALK[1]\ + +17.0*VROCN2OXY2[1]+11.0*VROCN2OXY4[1] \ + +7.0*VROCN2OXY8[1]+20.0*VROCN1OXY1[1] \ + +12.0*VROCN1OXY3[1]+8.0*VROCN1OXY6[1] \ + +14.0*VROCP0OXY2[1]+10.0*VROCP0OXY4[1] \ + +17.0*VROCP1OXY1[1]+11.0*VROCP1OXY3[1] \ + +12.0*VROCP2OXY2[1]+11.0*VROCP3OXY2[1] \ + +9.0*VROCP4OXY2[1]+11.0*VROCP5OXY1[1] \ + +9.0*VROCP6OXY1[1] ), +! VROC: Total gas-phase (vapor) reactive organic carbon (stable species only) +VROC ,ppbC ,1000.0*(2.0*ACD[1]+2.0*ACE[1] \ + +3.0*ACRO[1]+3.0*ACT[1]+3.0*ALD[1]+10*API[1] \ + +7.0*BALD[1]+4.0*BDE13[1]+6.0*BEN[1] \ + +9.0*CSL[1]+5.0*DCB1[1]+6.0*DCB2[1]+4.0*DCB3[1] \ + +20.0*ELHOM[1] \ + +2.0*EOH[1]+2.0*ETE[1]+2.0*ETEG[1]+2.0*ETH[1] \ + +5.0*FURAN[1]+4.0*FURANONE[1]+2.0*GLY[1]+10.0*HOM[1] \ + +3.0*HC3[1]+5.0*HC5[1]+10.0*HC10[1] \ + +1.0*HCHO[1]+3.0*HKET[1] \ + +5.0*IEPOX[1]+5.0*ISHP[1]+5.0*ISO[1]+5.0*KET[1] \ + +10.0*LIM[1]+10.0*LIMAL[1]+4.0*MACR[1]+4*MAHP[1] \ + +7.0*MCT[1] \ + +4.0*MEK[1]+3.0*MGLY[1]+1.0*MOH[1]+4.0*MVK[1] \ + +10.0*NAPH[1]+5.0*OLI[1]+3.0*OLT[1] \ + +1.0*OP1[1]+2.0*OP2[1]+8.0*OP3[1]+10.0*OPB[1] \ + +1.0*ORA1[1]+2.0*ORA2[1] \ + +10.0*PINAL[1] \ + +6.0*PHEN[1]+3.0*PROG[1] \ + +3.0*ROH[1]+15.0*SESQ[1]+2.1*SLOWROC[1] \ + +7.0*TOL[1]+5.0*UALD[1] \ + +8.0*XYM[1]+8.0*XYE[1] \ + +2.0*PAA[1]+2.0*PAN[1]+3.0*PPN[1]+4.0*MPAN[1] \ + +4.0*ONIT[1]+2.0*NALD[1]+5.0*ISON[1]+10.0*TRPN[1] ) \ + +LSIVROC[0] , + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +! Why is there an APOCI and APOCJ in the output? It doesn't match below +APOCI ,ugC m-3, AROCN2ALKI[1]/1.39 + AROCN1ALKI[1]/1.32 \ + + AROCP0ALKI[1]/1.17 + AROCP1ALKI[1]/1.17 +APOCJ ,ugC m-3, AROCN2ALKJ[1]/1.39 + AROCN1ALKJ[1]/1.32 \ + + AROCP0ALKJ[1]/1.17 + AROCP1ALKJ[1]/1.17 \ + + AROCP2ALKJ[1]/1.17 + AROCP3ALKJ[1]/1.17 +APOCIJ ,ugC m-3, APOCI[0] + APOCJ[0] + +APOMI ,ug m-3, AROCN2ALKI[1] + AROCN1ALKI[1] \ + + AROCP0ALKI[1] + AROCP1ALKI[1] + APNCOMI[1] +APOMJ ,ug m-3, AROCN2ALKJ[1] + AROCN1ALKJ[1] + AROCP0ALKJ[1] \ + + AROCP1ALKJ[1] + AROCP2ALKJ[1] + AROCP3ALKJ[1] + APNCOMJ[1] +APOMIJ ,ug m-3, APOMI[0] + APOMJ[0] +ASOCI ,ugC m-3, AROCN2OXY2I[1]/1.42 + AROCN2OXY4I[1]/1.67 \ + + AROCN2OXY8I[1]/2.17 + AROCN1OXY1I[1]/1.29 \ + + AROCN1OXY3I[1]/1.54 + AROCN1OXY6I[1]/1.92 \ + + AROCP0OXY2I[1]/1.42 + AROCP0OXY4I[1]/1.67 \ + + AROCP1OXY1I[1]/1.29 + AROCP1OXY3I[1]/1.54 +ASOCJ ,ugC m-3, AHOMJ[1]/2.08 + AELHOMJ[1]/1.67 + AISO3NOSJ[1]/2.27 \ + + AISO3OSJ[1]/3.6 + AGLYJ[1]/2.13 + AORGCJ[1]/2 \ + + AOP3J[1]/1.92 + ASOATJ[1]/2.31 + AROCN2OXY2J[1]/1.42 \ + + AROCN2OXY4J[1]/1.67 + AROCN2OXY8J[1]/2.17 + AROCN1OXY1J[1]/1.29 \ + + AROCN1OXY3J[1]/1.54 + AROCN1OXY6J[1]/1.92 + AROCP0OXY2J[1]/1.42 \ + + AROCP0OXY4J[1]/1.67 + AROCP1OXY1J[1]/1.29 + AROCP1OXY3J[1]/1.54 \ + + AROCP2OXY2J[1]/1.42 + AROCP3OXY2J[1]/1.42 +ASOCIJ ,ugC m-3, ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3, AROCN2OXY2I[1] + AROCN2OXY4I[1] \ + + AROCN2OXY8I[1] + AROCN1OXY1I[1] \ + + AROCN1OXY3I[1] + AROCN1OXY6I[1] \ + + AROCP0OXY2I[1] + AROCP0OXY4I[1] \ + + AROCP1OXY1I[1] + AROCP1OXY3I[1] +ASOMJ ,ug m-3, AHOMJ[1] + AELHOMJ[1] + AISO3NOSJ[1] \ + + AISO3OSJ[1] + AGLYJ[1] + AORGCJ[1] \ + + AOP3J[1] + ASOATJ[1] + AROCN2OXY2J[1] \ + + AROCN2OXY4J[1] + AROCN2OXY8J[1] + AROCN1OXY1J[1] \ + + AROCN1OXY3J[1] + AROCN1OXY6J[1] + AROCP0OXY2J[1] \ + + AROCP0OXY4J[1] + AROCP1OXY1J[1] + AROCP1OXY3J[1] \ + + AROCP2OXY2J[1] + AROCP3OXY2J[1] + +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,AROCN2OXY2I[1]+AROCN2OXY4I[1]+AROCN2OXY8I[1]+AROCN1OXY1I[1] \ + +AROCN1OXY3I[1]+AROCN1OXY6I[1]+AROCP0OXY2I[1]+AROCP0OXY4I[1] \ + +AROCP1OXY1I[1]+AROCP1OXY3I[1] + +AORGAJ ,ug m-3 ,AROCN2OXY2J[1]+AROCN2OXY4J[1]+AROCN2OXY8J[1]+AROCN1OXY1J[1] \ + +AROCN1OXY3J[1]+AROCN1OXY6J[1]+AROCP0OXY2J[1]+AROCP0OXY4J[1] \ + +AROCP1OXY1J[1]+AROCP1OXY3J[1]+AROCP2OXY2J[1]+AROCP3OXY2J[1] \ + +AOP3J[1] +ASOATJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AISO3NOSJ[1] +AISO3OSJ[1] +AHOMJ[1] + AELHOMJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cracmm1_aq/SpecDef_cracmm1_aq.txt b/CCTM/src/MECHS/cracmm1_aq/SpecDef_cracmm1_aq.txt index e513be23f..c730ff822 100644 --- a/CCTM/src/MECHS/cracmm1_aq/SpecDef_cracmm1_aq.txt +++ b/CCTM/src/MECHS/cracmm1_aq/SpecDef_cracmm1_aq.txt @@ -145,7 +145,7 @@ VROC ,ppbC ,1000.0*(2.0*ACD[1]+2.0*ACE[1] \ +6.0*PHEN[1]+3.0*PROG[1] \ +3.0*ROH[1]+15.0*SESQ[1]+2.1*SLOWROC[1] \ +7.0*TOL[1]+5.0*UALD[1] \ - +8.0*XYM[1]+8.0*XYE[1] \ \ + +8.0*XYM[1]+8.0*XYE[1] \ +2.0*PAA[1]+2.0*PAN[1]+3.0*PPN[1]+4.0*MPAN[1] \ +4.0*ONIT[1]+2.0*NALD[1]+5.0*ISON[1]+10.0*TRPN[1] ) \ +LSIVROC[0] , @@ -188,10 +188,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_Conc_cracmm1amore_aq.txt b/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_Conc_cracmm1amore_aq.txt new file mode 100644 index 000000000..c59699ffe --- /dev/null +++ b/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_Conc_cracmm1amore_aq.txt @@ -0,0 +1,384 @@ +!#start YYYYJJJ 010000 +!#end YYYYJJJ 000000 +#layer 1 + +/ +! This Species Definition File is for Use with the COMBINE tool built for +! post-processing CMAQ output. It is compatible with CMAQv5.2. +! Date: May 12 2017 + +! Output variables that begin with 'PM' represent those in which a size cut was +! applied based on modeled aerosol mode parameters. For example, PM25_NA is all +! sodium that falls below 2.5 um diameter. These 'PM' variables are used for +! comparisons at IMPROVE and CSN sites. + +! Output variables that begin with 'PMAMS' represent the mass that would have +! been detected by an Aerosol Mass Spectrometer. + +! Output variables beginning with 'A' (aside from AIR_DENS) represent a +! combination of aerosol species in which no size cut was applied. For example, +! ASO4IJ is the sum of i-mode and j-mode sulfate. These 'A' variables are used +! for comparisons at CASTNet sites. + +! Output variables beginning with 'PMC' refer to the coarse fraction of total PM, +! computed by summing all modes and subtracting the PM2.5 fraction. These 'PMC' +! variables are used for comparisons at SEARCH sites. + +! This Species Definition File is just for use with the uncoupled, offline CMAQ, +! model. If you are processing WRF-CMAQ results, a different Species Definition +! file is required. + +/ File [1]: CMAQ conc/aconc file +/ File [2]: METCRO3D file +/ File [3]: ELMO/AELMO file +/ File [4]: METCRO2D file +/ +/new species ,units ,expression + +!-------------------------------------------! +!------------- Meteorology -----------------! +!-------------------------------------------! +AIR_DENS ,kg m-3 ,DENS[2] +RH ,% ,100.00*RH[3] +SFC_TMP ,C ,(TEMP2[4]-273.15) +PBLH ,m ,PBL[4] +SOL_RAD ,W m-2 ,RGRND[4] +precip ,cm ,RC[4]>=0 ? RN[4]+RC[4] : RN[4] +WSPD10 ,m s-1 ,WSPD10[4] +WDIR10 ,deg ,WDIR10[4] + +!-------------------------------------------! +!--------------- Gases ---------------------! +!-------------------------------------------! +CO ,ppbV ,1000.0*CO[1] +H2O2 ,ppbV ,1000.0*H2O2[1] +HNO3 ,ppbV ,1000.0*HNO3[1] +HNO3_UGM3 ,ug m-3 ,1000.0*(HNO3[1]*2.1756*DENS[2]) +HONO ,ppbV ,1000.0*HONO[1] +HOX ,ppbV ,1000.0*(HO[1]+HO2[1]) +OH ,ppbV ,1000.0*HO[1] +N2O5 ,ppbV ,1000.0*N2O5[1] +NH3 ,ppbV ,1000.0*NH3[1] +NH3_UGM3 ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2]) +NHX ,ug m-3 ,1000.0*(NH3[1]*0.5880*DENS[2])+ANH4I[1]+ANH4J[1]+ANH4K[1] +NO ,ppbV ,1000.0*NO[1] +NO2 ,ppbV ,1000.0*NO2[1] +NOX ,ppbV ,1000.0*(NO[1] + NO2[1]) +ANO3_PPB ,ppbV ,(ANO3I[1]+ANO3J[1]+ANO3K[1])/(DENS[2]*(62.0/28.97)) +NTR ,ppbV ,1000.0*(ONIT[1]+ISON[1]+NALD[1]+IPN[1]+IPC[1]+TRPN[1]), organic nitrates in RACM2 +PANS ,ppbV ,1000.0*(PAN[1]+PPN[1]+MPAN[1]) +NOY ,ppbV ,1000.0*(NO[1]+NO2[1]+NO3[1]+2*N2O5[1]+HONO[1] \ + +HNO3[1]+HNO4[1]+PAN[1]+PPN[1]+MPAN[1] \ + +ISON[1]+NALD[1]+IPN[1]+IPC[1]+TRPN[1]+ONIT[1])+ANO3_PPB[0] +O3 ,ppbV ,1000.0*O3[1] +SO2 ,ppbV ,1000.0*SO2[1] +SO2_UGM3 ,ug m-3 ,1000.0*(SO2[1]*2.2118*DENS[2]) +TERP ,ppbV ,1000.0*(API[1]+LIM[1]), a-pinene and limonene monoterpenes in RACM2 + +! Deprecate these names in future +ETH ,ppbV ,1000.0*ETE[1], ethene is ETE in RACM2 +ETHA ,ppbV ,1000.0*ETH[1], ethane is ETH in RACM2 +ALD2 ,ppbV ,1000.0*ACD[1], acetaldehyde is ACD in RACM2 +FORM ,ppbV ,1000.0*HCHO[1], formaldehyde is HCHO RACM2 +ISOP ,ppbV ,1000.0*ISO[1], isoprene is ISO in RACM2 +TOL ,ppbV ,1000.0*TOL[1] + +! Hydrocarbons for evaluation. Note an "s" on the end indicates a collection of species from AQS +ACETALDEHYDE ,ppbV ,1000.0*ACD[1] +ACETYLENE ,ppbV ,1000.0*ACE[1] +ACROLEIN ,ppbV ,1000.0*ACRO[1] +ACETONE ,ppbV ,1000.0*ACT[1] +BUTADIENE13 ,ppbV ,1000.0*BDE13[1] +BENZENE ,ppbV ,1000.0*BEN[1] +ETHYLENE ,ppbV ,1000.0*ETE[1], ethene is ETE in RACM2 +ETHANE ,ppbV ,1000.0*ETH[1], ethane is ETH in RACM2 +ISOPRENE ,ppbV ,1000.0*ISO[1], isoprene is ISO in RACM2 +FORMALDEHYDE ,ppbV ,1000.0*HCHO[1], formaldehyde is HCHO RACM2 +MEKETONE ,ppbV ,1000.0*MEK[1] +TOLUENE ,ppbV ,1000.0*TOL[1] +XYLENES ,ppbV ,1000.0*(XYE[1]+XYM[1]) +HCPROPANES ,ppbV ,1000.0*(HC3[1]) +HCPENTANES ,ppbV ,1000.0*(HC5[1]) +HCDECANES ,ppbV ,1000.0*(HC10[1]), formerly HC8 +OLEFINS ,ppbV ,1000.0*(OLI[1]+OLT[1]) +ABPINENES ,ppbV ,1000.0*(API[1]) + +!! Unused Gases. Presented Here for illustration. Users can uncomment +!! them if they choose. +ALDX ,ppbV ,1000.0*ALD[1], C3 and higher aldehydes is ALD in RACM2 +!NOZ ,ppbV ,NOY[0]-NOX[0] +!SULF ,ppbV ,1000.0*SULF[1] +! SIGROC: L/S/IVOC alk and oxy gas species +LSIVROC ,ppbC ,1000.0* (9.5*VROCIOXY[1] \ + +14.0*VROCP5ARO[1]+13.0*VROCP6ARO[1] \ + +30.0*VROCN2ALK[1]+29.0*VROCN1ALK[1] \ + +28.0*VROCP0ALK[1]+27.0*VROCP1ALK[1] \ + +24.0*VROCP2ALK[1]+21.0*VROCP3ALK[1] \ + +18.0*VROCP4ALK[1]+14.0*VROCP5ALK[1] \ + +13.0*VROCP6ALK[1]\ + +17.0*VROCN2OXY2[1]+11.0*VROCN2OXY4[1] \ + +7.0*VROCN2OXY8[1]+20.0*VROCN1OXY1[1] \ + +12.0*VROCN1OXY3[1]+8.0*VROCN1OXY6[1] \ + +14.0*VROCP0OXY2[1]+10.0*VROCP0OXY4[1] \ + +17.0*VROCP1OXY1[1]+11.0*VROCP1OXY3[1] \ + +12.0*VROCP2OXY2[1]+11.0*VROCP3OXY2[1] \ + +9.0*VROCP4OXY2[1]+11.0*VROCP5OXY1[1] \ + +9.0*VROCP6OXY1[1] ), +! VROC: Total gas-phase (vapor) reactive organic carbon (stable species only) +VROC ,ppbC ,1000.0*(2.0*ACD[1]+2.0*ACE[1] \ + +3.0*ACRO[1]+3.0*ACT[1]+3.0*ALD[1]+10*API[1] \ + +7.0*BALD[1]+4.0*BDE13[1]+6.0*BEN[1] \ + +9.0*CSL[1]+5.0*DCB1[1]+6.0*DCB2[1]+4.0*DCB3[1] \ + +20.0*ELHOM[1] \ + +2.0*EOH[1]+2.0*ETE[1]+2.0*ETEG[1]+2.0*ETH[1] \ + +5.0*FURAN[1]+4.0*FURANONE[1]+2.0*GLY[1]+10.0*HOM[1] \ + +3.0*HC3[1]+5.0*HC5[1]+10.0*HC10[1] \ + +1.0*HCHO[1]+3.0*HKET[1] \ + +5.0*IEPOX[1]+5.0*ISHP[1]\ + +5.0*ISO[1]+5.0*KET[1] \ + +10.0*LIM[1]+10.0*LIMAL[1]+4.0*MACR[1]+4*MAHP[1] \ + +7.0*MCT[1] \ + +4.0*MEK[1]+3.0*MGLY[1]+1.0*MOH[1]+4.0*MVK[1] \ + +10.0*NAPH[1]+5.0*OLI[1]+3.0*OLT[1] \ + +1.0*OP1[1]+2.0*OP2[1]+8.0*OP3[1]+10.0*OPB[1] \ + +1.0*ORA1[1]+2.0*ORA2[1] \ + +10.0*PINAL[1] \ + +6.0*PHEN[1]+3.0*PROG[1] \ + +3.0*ROH[1]+15.0*SESQ[1]+2.1*SLOWROC[1] \ + +7.0*TOL[1]+5.0*UALD[1] \ + +8.0*XYM[1]+8.0*XYE[1] \ + +2.0*PAA[1]+2.0*PAN[1]+3.0*PPN[1]+4.0*MPAN[1] \ + +4.0*ONIT[1]+5.0*ISON[1] \ + +5.0*NALD[1]+5.0*IPN[1]+5.0*IPC[1]+10.0*TRPN[1] ) \ + +LSIVROC[0] , + +!-------------------------------------------! +!--------------- Particles -----------------! +!-------------------------------------------! +!! Crustal Elements +AFEJ ,ug m-3 ,AFEJ[1] +AALJ ,ug m-3 ,AALJ[1] +ASIJ ,ug m-3 ,ASIJ[1] +ATIJ ,ug m-3 ,ATIJ[1] +ACAJ ,ug m-3 ,ACAJ[1] +AMGJ ,ug m-3 ,AMGJ[1] +AKJ ,ug m-3 ,AKJ[1] +AMNJ ,ug m-3 ,AMNJ[1] +ASOILJ ,ug m-3 ,2.20*AALJ[1]+2.49*ASIJ[1]+1.63*ACAJ[1]+2.42*AFEJ[1]+1.94*ATIJ[1] + +!! Non-Crustal Inorganic Particle Species +AHPLUSIJ ,umol m-3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0 +ANAK ,ug m-3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1] +AMGK ,ug m-3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1] +AKK ,ug m-3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1] +ACAK ,ug m-3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1] +ACLIJ ,ug m-3 ,ACLI[1]+ACLJ[1] +AECIJ ,ug m-3 ,AECI[1]+AECJ[1] +ANAIJ ,ug m-3 ,ANAJ[1]+ANAI[1] +ANO3IJ ,ug m-3 ,ANO3I[1]+ANO3J[1] +ANO3K ,ug m-3 ,ANO3K[1] +TNO3 ,ug m-3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1] +ANH4IJ ,ug m-3 ,ANH4I[1]+ANH4J[1] +ANH4K ,ug m-3 ,ANH4K[1] +ASO4IJ ,ug m-3 ,ASO4I[1]+ASO4J[1] +ASO4K ,ug m-3 ,ASO4K[1] + +!! Organic Particle Species +! Why is there an APOCI and APOCJ in the output? It doesn't match below +APOCI ,ugC m-3, AROCN2ALKI[1]/1.39 + AROCN1ALKI[1]/1.32 \ + + AROCP0ALKI[1]/1.17 + AROCP1ALKI[1]/1.17 +APOCJ ,ugC m-3, AROCN2ALKJ[1]/1.39 + AROCN1ALKJ[1]/1.32 \ + + AROCP0ALKJ[1]/1.17 + AROCP1ALKJ[1]/1.17 \ + + AROCP2ALKJ[1]/1.17 + AROCP3ALKJ[1]/1.17 +APOCIJ ,ugC m-3, APOCI[0] + APOCJ[0] + +APOMI ,ug m-3, AROCN2ALKI[1] + AROCN1ALKI[1] \ + + AROCP0ALKI[1] + AROCP1ALKI[1] + APNCOMI[1] +APOMJ ,ug m-3, AROCN2ALKJ[1] + AROCN1ALKJ[1] + AROCP0ALKJ[1] \ + + AROCP1ALKJ[1] + AROCP2ALKJ[1] + AROCP3ALKJ[1] + APNCOMJ[1] +APOMIJ ,ug m-3, APOMI[0] + APOMJ[0] +ASOCI ,ugC m-3, AROCN2OXY2I[1]/1.42 + AROCN2OXY4I[1]/1.67 \ + + AROCN2OXY8I[1]/2.17 + AROCN1OXY1I[1]/1.29 \ + + AROCN1OXY3I[1]/1.54 + AROCN1OXY6I[1]/1.92 \ + + AROCP0OXY2I[1]/1.42 + AROCP0OXY4I[1]/1.67 \ + + AROCP1OXY1I[1]/1.29 + AROCP1OXY3I[1]/1.54 +ASOCJ ,ugC m-3, AHOMJ[1]/2.08 + AELHOMJ[1]/1.67 + AISO3NOSJ[1]/2.27 \ + + AISO3OSJ[1]/3.6 + AGLYJ[1]/2.13 + AORGCJ[1]/2 \ + + AOP3J[1]/1.92 + ASOATJ[1]/2.31 + AROCN2OXY2J[1]/1.42 \ + + AROCN2OXY4J[1]/1.67 + AROCN2OXY8J[1]/2.17 + AROCN1OXY1J[1]/1.29 \ + + AROCN1OXY3J[1]/1.54 + AROCN1OXY6J[1]/1.92 + AROCP0OXY2J[1]/1.42 \ + + AROCP0OXY4J[1]/1.67 + AROCP1OXY1J[1]/1.29 + AROCP1OXY3J[1]/1.54 \ + + AROCP2OXY2J[1]/1.42 + AROCP3OXY2J[1]/1.42 +ASOCIJ ,ugC m-3, ASOCI[0] + ASOCJ[0] + +ASOMI ,ug m-3, AROCN2OXY2I[1] + AROCN2OXY4I[1] \ + + AROCN2OXY8I[1] + AROCN1OXY1I[1] \ + + AROCN1OXY3I[1] + AROCN1OXY6I[1] \ + + AROCP0OXY2I[1] + AROCP0OXY4I[1] \ + + AROCP1OXY1I[1] + AROCP1OXY3I[1] +ASOMJ ,ug m-3, AHOMJ[1] + AELHOMJ[1] + AISO3NOSJ[1] \ + + AISO3OSJ[1] + AGLYJ[1] + AORGCJ[1] \ + + AOP3J[1] + ASOATJ[1] + AROCN2OXY2J[1] \ + + AROCN2OXY4J[1] + AROCN2OXY8J[1] + AROCN1OXY1J[1] \ + + AROCN1OXY3J[1] + AROCN1OXY6J[1] + AROCP0OXY2J[1] \ + + AROCP0OXY4J[1] + AROCP1OXY1J[1] + AROCP1OXY3J[1] \ + + AROCP2OXY2J[1] + AROCP3OXY2J[1] + +ASOMIJ ,ug m-3 ,ASOMI[0] + ASOMJ[0] + +AOCI ,ugC m-3 ,APOCI[0] + ASOCI[0] +AOCJ ,ugC m-3 ,APOCJ[0] + ASOCJ[0] + +AOCIJ ,ugC m-3 ,APOCIJ[0] + ASOCIJ[0] + + +AOMI ,ug m-3 ,APOMI[0] + ASOMI[0] +AOMJ ,ug m-3 ,APOMJ[0] + ASOMJ[0] + +AOMIJ ,ug m-3 ,APOMIJ[0] + ASOMIJ[0] + +!!! Anthropogenic-VOC Derived Organic Aerosol +AORGAI ,ug m-3 ,AROCN2OXY2I[1]+AROCN2OXY4I[1]+AROCN2OXY8I[1]+AROCN1OXY1I[1] \ + +AROCN1OXY3I[1]+AROCN1OXY6I[1]+AROCP0OXY2I[1]+AROCP0OXY4I[1] \ + +AROCP1OXY1I[1]+AROCP1OXY3I[1] + +AORGAJ ,ug m-3 ,AROCN2OXY2J[1]+AROCN2OXY4J[1]+AROCN2OXY8J[1]+AROCN1OXY1J[1] \ + +AROCN1OXY3J[1]+AROCN1OXY6J[1]+AROCP0OXY2J[1]+AROCP0OXY4J[1] \ + +AROCP1OXY1J[1]+AROCP1OXY3J[1]+AROCP2OXY2J[1]+AROCP3OXY2J[1] \ + +AOP3J[1] +ASOATJ[1] +AORGAIJ ,ug m-3 ,AORGAI[0] + AORGAJ[0] + +!!! Biogenic-VOC Derived Organic Aerosol +AORGBIJ ,ug m-3 ,AISO3NOSJ[1] +AISO3OSJ[1] +AHOMJ[1] + AELHOMJ[1] + +!!! Cloud-Processed SOA +AORGCJ ,ug m-3 ,AORGCJ[1] +!!! Remaining SOA +AGLYJ ,ug m-3 ,AGLYJ[1] + +!!! OM/OC ratios +AOMOCRAT_TOT , ,AOMIJ[0]/AOCIJ[0] + +!! Total PM Aggregates +ATOTI ,ug m-3 ,ASO4I[1] + ANH4I[1] + ANO3I[1] + ANAI[1] \ + +ACLI[1] + AECI[1] + AOMI[0] + AOTHRI[1] +ATOTJ ,ug m-3 ,ASO4J[1] + ANH4J[1] + ANO3J[1] + ANAJ[1] \ + +ACLJ[1] + AECJ[1] + AOMJ[0] + AOTHRJ[1] \ + +AFEJ[1] + AALJ[1] + ASIJ[1] + ATIJ[1] \ + +ACAJ[1] + AMGJ[1] + AKJ[1] + AMNJ[1] + +ATOTK ,ug m-3 ,ASO4K[1] + ANH4K[1] + ANO3K[1] + ACLK[1] \ + +ACORS[1] + ASOIL[1] + ASEACAT[1] +ATOTIJ ,ug m-3 ,ATOTI[0] + ATOTJ[0] +ATOTIJK ,ug m-3 ,ATOTI[0] + ATOTJ[0] + ATOTK[0] + +!! Unspeciated PM including non-carbon organic mass +AUNSPEC1IJ ,ug m-3 ,ATOTIJ[0] - (ASO4IJ[0] + ANO3IJ[0] \ + +ANH4IJ[0] + ACLIJ[0] \ + +ANAIJ[0] + AECIJ[0] \ + +AOCIJ[0] + ASOILJ[0]) +!! Non-Carbon Organic Mass +ANCOMIJ ,ug m-3 ,AOMIJ[0] - AOCIJ[0] + +!! Unspeciated PM excluding non-carbon organic mass +AUNSPEC2IJ ,ug m-3 ,AUNSPEC1IJ[0] - ANCOMIJ[0] + +!! AMS Projection of Output Concentrations +PMAMS_CL ,ug m-3 ,ACLI[1] *FAMSAIT[3] +ACLJ[1]*FAMSACC[3]+ACLK[1] *FAMSCOR[3] +PMAMS_NH4 ,ug m-3 ,ANH4I[1]*FAMSAIT[3]+ANH4J[1]*FAMSACC[3]+ANH4K[1]*FAMSCOR[3] +PMAMS_NO3 ,ug m-3 ,ANO3I[1]*FAMSAIT[3]+ANO3J[1]*FAMSACC[3]+ANO3K[1]*FAMSCOR[3] +PMAMS_OA ,ug m-3 ,AOMI[0] *FAMSAIT[3]+AOMJ[0] *FAMSACC[3] +PMAMS_SO4 ,ug m-3 ,ASO4I[1]*FAMSAIT[3]+ASO4J[1]*FAMSACC[3]+ASO4K[1]*FAMSCOR[3] + +!! PM1 Cutoff Output +PM1_TOT ,ug m-3 ,ATOTI[0]*FPM1AIT[3]+ATOTJ[0]*FPM1ACC[3]+ATOTK[0]*FPM1COR[3] + +!! Unused PM1 Species. Included Here for demonstration +!PM1_EC ,ug m-3 ,AECI[1] *FPM1AIT[3] +AECJ[1] *FPM1ACC[3] +!PM1_OC ,ugC m-3 ,AOCI[0] *FPM1AIT[3] +AOCJ[0] *FPM1ACC[3] +!PM1_OM ,ug m-3 ,AOMI[0] *FPM1AIT[3] +AOMJ[0] *FPM1ACC[3] +!PM1_SO4 ,ug m-3 ,ASO4I[1]*FPM1AIT[3] +ASO4J[1]*FPM1ACC[3] +ASO4K[1]*FPM1COR[3] +!PM1_CL ,ug m-3 ,ACLI[1] *FPM1AIT[3] +ACLJ[1] *FPM1ACC[3] +ACLK[1] *FPM1COR[3] +!PM1_NA ,ug m-3 ,ANAI[1] *FPM1AIT[3] +ANAJ[1] *FPM1ACC[3] +ANAK[0] *FPM1COR[3] +!PM1_MG ,ug m-3 , AMGJ[1] *FPM1ACC[3] +AMGK[0] *FPM1COR[3] +!PM1_K ,ug m-3 , AKJ[1] *FPM1ACC[3] +AKK[0] *FPM1COR[3] +!PM1_CA ,ug m-3 , ACAJ[1] *FPM1ACC[3] +ACAK[0] *FPM1COR[3] +!PM1_NH4 ,ug m-3 ,ANH4I[1] *FPM1AIT[3]+ANH4J[1]*FPM1ACC[3] +ANH4K[1]*FPM1COR[3] +!PM1_NO3 ,ug m-3 ,ANO3I[1] *FPM1AIT[3]+ANO3J[1]*FPM1ACC[3] +ANO3K[1]*FPM1COR[3] +!PM1_SOIL ,ug m-3 ,ASOILJ[0]*FPM1ACC[3]+(ASOIL[1]+ACORS[1])*FPM1COR[3] +!PM1_UNSPEC1 ,ug m-3 ,PM1_TOT[0] - (PM1_CL[0] + PM1_EC[0]+ PM1_NA[0] + PM1_NH4[0] + \ +! PM1_NO3[0]+ PM1_OC[0]+ PM1_SOIL[0]+ PM1_SO4[0] ) +!PM1_UNSPCRS ,ug m-3 ,ATOTK[0] *FPM1COR[3] - (ASO4K[1]*FPM1COR[3] \ +! +ACLK[1]*FPM1COR[3] \ +! +ANAK[0]*FPM1COR[3] \ +! +AMGK[0]*FPM1COR[3] \ +! +AKK[0]*FPM1COR[3] \ +! +ACAK[0]*FPM1COR[3] \ +! +ANH4K[1]*FPM1COR[3] \ +! +ANO3K[1]*FPM1COR[3]) + +!! PM2.5 species computed using modeled size distribution +PM25_HP ,ug m-3 ,(AH3OPI[1]*FPM25AIT[3]+AH3OPJ[1]*FPM25ACC[3]+AH3OPK[1]*FPM25COR[3])*1.0/19.0 +PM25_CL ,ug m-3 ,ACLI[1]*FPM25AIT[3]+ACLJ[1]*FPM25ACC[3]+ACLK[1]*FPM25COR[3] +PM25_EC ,ug m-3 ,AECI[1]*FPM25AIT[3]+AECJ[1]*FPM25ACC[3] +PM25_NA ,ug m-3 ,ANAI[1]*FPM25AIT[3]+ANAJ[1]*FPM25ACC[3]+ANAK[0]*FPM25COR[3] +PM25_MG ,ug m-3 , AMGJ[1]*FPM25ACC[3]+AMGK[0]*FPM25COR[3] +PM25_K ,ug m-3 , AKJ[1] *FPM25ACC[3]+AKK[0] *FPM25COR[3] +PM25_CA ,ug m-3 , ACAJ[1]*FPM25ACC[3]+ACAK[0]*FPM25COR[3] +PM25_NH4 ,ug m-3 ,ANH4I[1]*FPM25AIT[3]+ANH4J[1]*FPM25ACC[3]+ANH4K[1]*FPM25COR[3] +PM25_NO3 ,ug m-3 ,ANO3I[1]*FPM25AIT[3]+ANO3J[1]*FPM25ACC[3]+ANO3K[1]*FPM25COR[3] +PM25_OC ,ugC m-3 ,AOCI[0] *FPM25AIT[3]+AOCJ[0]*FPM25ACC[3] +PM25_OM ,ug m-3 ,AOMI[0] *FPM25AIT[3]+AOMJ[0]*FPM25ACC[3] +PM25_SOIL ,ug m-3 ,ASOILJ[0]*FPM25ACC[3]+ASOIL[1]*FPM25COR[3] +PM25_SO4 ,ug m-3 ,ASO4I[1]*FPM25AIT[3]+ASO4J[1]*FPM25ACC[3]+ASO4K[1]*FPM25COR[3] +PM25_TOT ,ug m-3 ,ATOTI[0]*FPM25AIT[3]+ATOTJ[0]*FPM25ACC[3]+ATOTK[0]*FPM25COR[3] +PM25_UNSPEC1 ,ug m-3 ,PM25_TOT[0]-(PM25_CL[0]+PM25_EC[0]+PM25_NA[0]+PM25_NH4[0] \ + +PM25_NO3[0]+PM25_OC[0]+PM25_SOIL[0]+PM25_SO4[0]) +PM25_UNSPCRS ,ug m-3 ,ATOTK[0]*FPM25COR[3] - (ASO4K[1]*FPM25COR[3] \ + +ACLK[1]*FPM25COR[3] \ + +ANAK[0]*FPM25COR[3] \ + +AMGK[0]*FPM25COR[3] \ + +AKK[0]*FPM25COR[3] \ + +ACAK[0]*FPM25COR[3] \ + +ANH4K[1]*FPM25COR[3] \ + +ANO3K[1]*FPM25COR[3]) + + +!! Fine particle acidity (pH). pH is undefined if there is no aerosol water. +!Do not trust predictions when hourly water is <0.01 ug m-3. FINEPHF will +!have large negative value (-9.999E36) when pH is not to be trusted. +!AH2OIJ ,ug m-3 ,AH2OI[1]+AH2OJ[1] +!HPMOLAL ,mol kg-1 ,AHPLUSIJ[0]/AH2OIJ[0]*1000.0 +!ACIDITYTEMP , ,-1*LOG10(HPMOLAL[0]) +!FINEPHF , ,AH2OIJ[0]>0.01 ? ACIDITYTEMP[0] : -9.999E36 + +!! PM10.0 and Coarse-Sized Species +PM10 ,ug m-3 ,ATOTI[0]*FPM10AIT[3]+ATOTJ[0]*FPM10ACC[3]+ATOTK[0]*FPM10COR[3] + +PMC_CL ,ug m-3 ,ACLI[1]*FPM10AIT[3] +ACLJ[1]*FPM10ACC[3] +ACLK[1]*FPM10COR[3] -PM25_CL[0] +PMC_NA ,ug m-3 ,ANAI[1]*FPM10AIT[3] +ANAJ[1]*FPM10ACC[3] +ANAK[0]*FPM10COR[3] -PM25_NA[0] +PMC_NH4 ,ug m-3 ,ANH4I[1]*FPM10AIT[3]+ANH4J[1]*FPM10ACC[3]+ANH4K[1]*FPM10COR[3]-PM25_NH4[0] +PMC_NO3 ,ug m-3 ,ANO3I[1]*FPM10AIT[3]+ANO3J[1]*FPM10ACC[3]+ANO3K[1]*FPM10COR[3]-PM25_NO3[0] +PMC_SO4 ,ug m-3 ,ASO4I[1]*FPM10AIT[3]+ASO4J[1]*FPM10ACC[3]+ASO4K[1]*FPM10COR[3]-PM25_SO4[0] +PMC_TOT ,ug m-3 ,PM10[0]-PM25_TOT[0] + +!! FRM PM Equivalent Calculation +!! This section calculates the FRM applicable PM species, PMIJ_FRM and +!! PM25_FRM. The intermediate variablse K...ANH4IJ_loss are needed to +!! calculate the final quantities. +K ,ppb2 ,exp(118.87-24084/TEMP2[4]-6.025*log(TEMP2[4])) +P1 , ,exp(8763/TEMP2[4]+19.12*log(TEMP2[4])-135.94) +P2 , ,exp(9969/TEMP2[4]+16.22*log(TEMP2[4])-122.65) +P3 , ,exp(13875/TEMP2[4]+24.46*log(TEMP2[4])-182.61) +a , ,1-RH[0]/100 +K_prime ,ppb2 ,(P1[0]-P2[0]*a[0]+(P3[0]*a[0]*a[0]))*(a[0]^1.75)*K[0] +sqrt_Ki ,ppb ,sqrt(RH[0]<=61 ? K[0] : K_prime[0]) +max_NO3_loss ,ug m-3 ,745.7/TEMP2[4]*sqrt_Ki[0] +PM25_NO3_loss ,ug m-3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0] +ANO3IJ_loss ,ug m-3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0] +PM25_NH4_loss ,ug m-3 ,PM25_NO3_loss[0]*(18/62) +ANH4IJ_loss ,ug m-3 ,ANO3IJ_loss[0]*(18/62) +PMIJ_FRM ,ug m-3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \ + +0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5 +PM25_FRM ,ug m-3 ,PM25_TOT[0]-(PM25_NO3_loss[0]+PM25_NH4_loss[0]) \ + +0.24*(PM25_SO4[0]+PM25_NH4[0]-PM25_NH4_loss[0])+0.5 diff --git a/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_cracmm1amore_aq.txt b/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_cracmm1amore_aq.txt index 0c5d679ab..44a76c558 100644 --- a/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_cracmm1amore_aq.txt +++ b/CCTM/src/MECHS/cracmm1amore_aq/SpecDef_cracmm1amore_aq.txt @@ -146,7 +146,7 @@ VROC ,ppbC ,1000.0*(2.0*ACD[1]+2.0*ACE[1] \ +6.0*PHEN[1]+3.0*PROG[1] \ +3.0*ROH[1]+15.0*SESQ[1]+2.1*SLOWROC[1] \ +7.0*TOL[1]+5.0*UALD[1] \ - +8.0*XYM[1]+8.0*XYE[1] \ \ + +8.0*XYM[1]+8.0*XYE[1] \ +2.0*PAA[1]+2.0*PAN[1]+3.0*PPN[1]+4.0*MPAN[1] \ +4.0*ONIT[1]+5.0*ISON[1] \ +5.0*NALD[1]+5.0*IPN[1]+5.0*IPC[1]+10.0*TRPN[1] ) \ @@ -190,10 +190,10 @@ AOCIJ ,ugC m-3 ,PMF_OC[3] AOMIJ ,ug m-3 ,PMF_OA[3] !!! Anthropogenic-VOC Derived Organic Aerosol -AORGAJ ,ug m-3 ,PMF_ASOA[3] +AORGAIJ ,ug m-3 ,PMF_ASOA[3] !!! Biogenic-VOC Derived Organic Aerosol -AORGBJ ,ug m-3 ,PMF_BSOA[3] +AORGBIJ ,ug m-3 ,PMF_BSOA[3] !!! Cloud-Processed SOA AORGCJ ,ug m-3 ,AORGCJ[1] diff --git a/CCTM/src/driver/ELMO_PROC.F b/CCTM/src/driver/ELMO_PROC.F index 6d67ebd18..0edb62528 100644 --- a/CCTM/src/driver/ELMO_PROC.F +++ b/CCTM/src/driver/ELMO_PROC.F @@ -1082,6 +1082,12 @@ SUBROUTINE MAP_ELMO_COEFFS !------------------------------------------------------------------------- USE CGRID_SPCS, ONLY : CGRID_NAME USE UTIL_FAMILY_MODULE, ONLY : CHEMFAMILYNUM, CHEMFAMILYMEMBERS + USE AERO_DATA, ONLY : ascat_na_fac, asoil_na_fac, acors_na_fac, + & ascat_mg_fac, asoil_mg_fac, acors_mg_fac, + & ascat_k_fac, asoil_k_fac, acors_k_fac, + & ascat_ca_fac, asoil_ca_fac, acors_ca_fac, + & asoil_fe_fac, acors_fe_fac, + & asoil_mn_fac, acors_mn_fac IMPLICIT NONE @@ -1135,33 +1141,33 @@ SUBROUTINE MAP_ELMO_COEFFS CASE ( ID_PMC_NA ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'COARSE' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.8373 ) - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.0626 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.0023 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', real(ascat_na_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_na_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_na_fac) ) ! Map PMC_MG - Coarse-Mode Magnesium CASE ( ID_PMC_MG ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'COARSE' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.0997 ) - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.0170 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.0032 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', real(ascat_mg_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_mg_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_mg_fac) ) ! Map PMC_K - Coarse-Mode Potassium CASE ( ID_PMC_K ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'COARSE' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.0310 ) - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.0242 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.0176 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', real(ascat_k_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_k_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_k_fac) ) ! Map PMC_CA - Coarse-Mode Calcium CASE ( ID_PMC_CA ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'COARSE' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.0320 ) - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.0838 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.0562 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', real(ascat_ca_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_ca_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_ca_fac) ) !!!! Fine-Mode Parameters !!!! @@ -1418,9 +1424,12 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM1_NA - PM1 Sodium CASE ( ID_PM1_NA ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ANA', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_na_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_na_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_na_fac) ) ! Map PM1_EC - PM1 Elemental Carbon CASE ( ID_PM1_EC ) @@ -1430,21 +1439,30 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM1_MG - PM1 Magnesium CASE ( ID_PM1_MG ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AMG', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_mg_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_mg_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_mg_fac) ) ! Map PM1_K - PM1 Potassium CASE ( ID_PM1_K ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AK', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_k_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_k_fac) ) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_k_fac) ) ! Map PM1_CA - PM1 Calcium CASE ( ID_PM1_CA ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ACA', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_ca_fac )) ! Map PM1_Other - PM1 Other CASE ( ID_PM1_OT ) @@ -1454,9 +1472,11 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM1_FE - PM1 Iron CASE ( ID_PM1_FE ) - N_VARS = 1 + N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AFE', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_fe_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_fe_fac )) ! Map PM1_SI - PM1 Silicon CASE ( ID_PM1_SI ) @@ -1472,9 +1492,11 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM1_MN - PM1 Manganese CASE ( ID_PM1_MN ) - N_VARS = 1 + N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AMN', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_mn_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_mn_fac )) ! Map PM1_AL - PM1 Aluminum CASE ( ID_PM1_AL ) @@ -1505,7 +1527,7 @@ SUBROUTINE MAP_ELMO_COEFFS CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ANO3', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ANH4', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 5, 'AERO', 'ACL', -1.0 ) - CALL SET_ELMO_COEFF_MAP( IDG, 6, 'AERO', 'ANA', -1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 6, 'AGG', 'PM1_NA', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 7, 'AERO', 'AEC', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 8, 'AGG', 'PM1_OC', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 9, 'AGG', 'PM1_SOIL', -1.0 ) @@ -1514,10 +1536,14 @@ SUBROUTINE MAP_ELMO_COEFFS CASE ( ID_PM1_UN ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM1' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.0 ) ! All Seaspray Cation mass has been - ! apportined to Na, Mg, K, and Ca - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.8124 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.9207 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 1.0 - real( ascat_na_fac + ascat_mg_fac + + & ascat_k_fac + ascat_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 1.0 - real( asoil_na_fac + asoil_mg_fac + + & asoil_k_fac + asoil_ca_fac + + & asoil_mn_fac + asoil_fe_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 1.0 - real( acors_na_fac + acors_mg_fac + + & acors_k_fac + acors_ca_fac + + & acors_mn_fac + acors_fe_fac )) ! Map PM1_HP - PM1.0 Hydronium Ion CASE ( ID_PM1_HP ) @@ -1553,9 +1579,12 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM25_NA - PM2.5 Sodium CASE ( ID_PM25_NA ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ANA', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_na_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_na_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_na_fac )) ! Map PM25_EC - PM2.5 Elemental Carbon CASE ( ID_PM25_EC ) @@ -1565,21 +1594,30 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM25_MG - PM2.5 Magnesium CASE ( ID_PM25_MG ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AMG', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_mg_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_mg_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_mg_fac )) ! Map PM25_K - PM2.5 Potassium CASE ( ID_PM25_K ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AK', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_k_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_k_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_k_fac )) ! Map PM25_CA - PM2.5 Calcium CASE ( ID_PM25_CA ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ACA', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_ca_fac )) ! Map PM25_Other - PM25 Other CASE ( ID_PM25_OT ) @@ -1589,9 +1627,11 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM25_FE - PM2.5 Iron CASE ( ID_PM25_FE ) - N_VARS = 1 + N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AFE', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_fe_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_fe_fac )) ! Map PM25_SI - PM2.5 Silicon CASE ( ID_PM25_SI ) @@ -1607,9 +1647,11 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM25_MN - PM2.5 Manganese CASE ( ID_PM25_MN ) - N_VARS = 1 + N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'AMN', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', real(asoil_mn_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', real(acors_mn_fac )) ! Map PM25_AL - PM2.5 Aluminum CASE ( ID_PM25_AL ) @@ -1640,7 +1682,7 @@ SUBROUTINE MAP_ELMO_COEFFS CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ANO3', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ANH4', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 5, 'AERO', 'ACL', -1.0 ) - CALL SET_ELMO_COEFF_MAP( IDG, 6, 'AERO', 'ANA', -1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 6, 'AGG', 'PM25_NA', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 7, 'AERO', 'AEC', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 8, 'AGG', 'PM25_OC', -1.0 ) CALL SET_ELMO_COEFF_MAP( IDG, 9, 'AGG', 'PM25_SOIL', -1.0 ) @@ -1649,10 +1691,14 @@ SUBROUTINE MAP_ELMO_COEFFS CASE ( ID_PM25_UN ) N_VARS = 3 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25' ) - CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 0.0 ) ! All Seaspray Cation mass has been - ! apportined to Na, Mg, K, and Ca - CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 0.8124 ) - CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 0.9207 ) + CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ASEACAT', 1.0 - real( ascat_na_fac + ascat_mg_fac + + & ascat_k_fac + ascat_ca_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASOIL', 1.0 - real( asoil_na_fac + asoil_mg_fac + + & asoil_k_fac + asoil_ca_fac + + & asoil_mn_fac + asoil_fe_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ACORS', 1.0 - real( acors_na_fac + acors_mg_fac + + & acors_k_fac + acors_ca_fac + + & acors_mn_fac + acors_fe_fac )) ! Map PM25_HP - PM2.5 Hydronium Ion CASE ( ID_PM25_HP ) @@ -1689,9 +1735,12 @@ SUBROUTINE MAP_ELMO_COEFFS ! Map PM25to10_NA - PM2.5-10.0 Sodium CASE ( ID_PM25to10_NA ) - N_VARS = 1 + N_VARS = 4 CALL INIT_ELMO_COEFFS( IDG, N_VARS, 'PM25TO10' ) CALL SET_ELMO_COEFF_MAP( IDG, 1, 'AERO', 'ANA', 1.0 ) + CALL SET_ELMO_COEFF_MAP( IDG, 2, 'AERO', 'ASEACAT', real(ascat_na_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 3, 'AERO', 'ASOIL', real(asoil_na_fac )) + CALL SET_ELMO_COEFF_MAP( IDG, 4, 'AERO', 'ACORS', real(acors_na_fac )) !!!! Toxics !!!! @@ -2041,6 +2090,7 @@ SUBROUTINE SET_ELMO_COEFF_MAP( IDG, IVAR, TSPEC_TMP, CSPEC, COEFF ) IF ( ISPEC .GT. 0 ) THEN ! Found the Index. Save it! ELMO_COEFFS( IDG )%I_SPEC( IVAR ) = ISPEC + ELMO_COEFFS( IDG )%L_GAS( IVAR ) = .TRUE. ELSE ! Could not find the species in the CGRID Array. Print an ! Error and Warn @@ -2577,8 +2627,10 @@ RECURSIVE SUBROUTINE CALC_ELMO( IDG, IM, OUTVAL ) ! just carbon mass VAL = 0.0 DO IOA = 1,N_OA_NotTracers + ! Skip primary species and those with negative OM:OC IF ( OASPC( IOA )%OMtoOC .GT. 0.0 .AND. .NOT. OASPC( IOA )%PRIMARY ) THEN + VAL = VAL + SUM( AEROSPC_CONC( MAP_OAtoAERO(IOA),: ), & MASK = AEROMODE(:)%FINE_MASK ) & / OASPC( IOA )%OMtoOC @@ -2692,7 +2744,7 @@ RECURSIVE SUBROUTINE CALC_ELMO( IDG, IM, OUTVAL ) CASE ( ID_PM1_OC ) ! Save PM1 Fraction for each mode DO IMODE = 1,N_MODE - CALL GET_AERO_INLET( IPM1, IM, IWET, FRAC( IMODE ) ) + CALL GET_AERO_INLET( IPM1, IMODE, IWET, FRAC( IMODE ) ) END DO ! Sum up primary organic aerosol species normalized to ! just carbon mass @@ -2708,7 +2760,7 @@ RECURSIVE SUBROUTINE CALC_ELMO( IDG, IM, OUTVAL ) CASE ( ID_PM1_OA ) ! Save PM1 Fraction for each mode DO IMODE = 1,N_MODE - CALL GET_AERO_INLET( IPM1, IM, IWET, FRAC( IMODE ) ) + CALL GET_AERO_INLET( IPM1, IMODE, IWET, FRAC( IMODE ) ) END DO ! Sum up primary organic aerosol species VAL = 0.0 @@ -2721,7 +2773,7 @@ RECURSIVE SUBROUTINE CALC_ELMO( IDG, IM, OUTVAL ) CASE ( ID_PM25_OC ) ! Save PM2.5 Fraction for each mode DO IMODE = 1,N_MODE - CALL GET_AERO_INLET( IPM25, IM, IWET, FRAC( IMODE ) ) + CALL GET_AERO_INLET( IPM25, IMODE, IWET, FRAC( IMODE ) ) END DO ! Sum up primary organic aerosol species normalized to ! just carbon mass @@ -2737,7 +2789,7 @@ RECURSIVE SUBROUTINE CALC_ELMO( IDG, IM, OUTVAL ) CASE ( ID_PM25_OA ) ! Save PM2.5 Fraction for each mode DO IMODE = 1,N_MODE - CALL GET_AERO_INLET( IPM25, IM, IWET, FRAC( IMODE ) ) + CALL GET_AERO_INLET( IPM25, IMODE, IWET, FRAC( IMODE ) ) END DO ! Sum up primary organic aerosol species VAL = 0.0 @@ -3144,11 +3196,11 @@ SUBROUTINE ELMO_DRIVER( CGRID, JDATE, JTIME, TSTEP, INIT_TIME ) INIT_STEP = .TRUE. ELSE WSTEP = WSTEP + TIME2SEC( TSTEP( 2 ) ) - IF ( WSTEP .GE. TIME2SEC( TSTEP( 1 ) ) ) + IF ( WSTEP .GE. TIME2SEC( TSTEP( 1 ) ) ) & WRITE_STEP = .TRUE. END IF ELMO_NSTEP = ELMO_NSTEP + 1.0 - + ! Get Meteorological Variables ! pressure [Pa] @@ -3412,19 +3464,19 @@ SUBROUTINE WRITE_ELMO ( JDATE, JTIME, TSTEP, INIT_TIME ) C *** Write data to the average aerosol diagnostic file. IF ( .NOT.INIT_TIME ) THEN IF ( AVRG_ACTIVE ) THEN - IF ( .NOT. END_TIME ) THEN ! ending time timestamp - CALL NEXTIME ( MDATE, MTIME, -TSTEP(1) ) - END IF + IF ( .NOT. END_TIME ) THEN ! ending time timestamp + CALL NEXTIME ( MDATE, MTIME, -TSTEP(1) ) + END IF - IF ( .NOT. WRITE3( CTM_AELMO_1, + IF ( .NOT. WRITE3( CTM_AELMO_1, & ALLVAR3, MDATE, MTIME, & ELMO_AVRG(:,:,:,:) / 2.0 / & (ELMO_NSTEP-1.0) ) ) THEN - XMSG = 'Could not write ' // CTM_AELMO_1 // ' file' - CALL M3EXIT ( PNAME, MDATE, MTIME, XMSG, XSTAT1 ) - END IF + XMSG = 'Could not write ' // CTM_AELMO_1 // ' file' + CALL M3EXIT ( PNAME, MDATE, MTIME, XMSG, XSTAT1 ) + END IF - WRITE( LOGDEV, '( /5X, 3( A, :, 1X ), I8, ":", I6.6 )' ) + WRITE( LOGDEV, '( /5X, 3( A, :, 1X ), I8, ":", I6.6 )' ) & 'Timestep written to', CTM_AELMO_1, & 'for date and time', MDATE, MTIME