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SpecDef_cb6r3_ae6_aq.txt
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SpecDef_cb6r3_ae6_aq.txt
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!#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]: PMDIAG/APMDIAG file
/ File [4]: METCRO2D file
/
/new species ,units ,expression
!-------------------------------------------!
!------------- Meteorology -----------------!
!-------------------------------------------!
AIR_DENS ,kg/m3 ,DENS[2]
RH ,% ,100.00*RH[3]
SFC_TMP ,C ,(TEMP2[4]-273.15)
PBLH ,m ,PBL[4]
SOL_RAD ,WATTS/m2 ,RGRND[4]
precip ,cm ,RN[4]+RC[4]
WSPD10 ,m/s ,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/m3 ,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/m3 ,1000.0*(NH3[1]*0.5880*DENS[2])
NHX ,ug/m3 ,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]) \
+PANS[0]+NTR[0]+ANO3_PPB[0]
O3 ,ppbV ,1000.0*O3[1]
SO2 ,ppbV ,1000.0*SO2[1]
SO2_UGM3 ,ug/m3 ,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/m3 ,1000.0*(ACROLEIN[1]*1.9365*DENS[2])
!ACRO_PRIMARY ,ug/m3 ,1000.0*(ACRO_PRIMARY*1.9365*DENS[2])
!ALD2_PRIMARY ,ug/m3 ,1000.0*(ALD2_PRIMARY[1]*1.5188*DENS[2])
!FORM_PRIMARY ,ug/m3 ,1000.0*(FORM_PRIMARY[1]*1.0356*DENS[2])
!BUTADIENE13 ,ug/m3 ,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]
!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])
!-------------------------------------------!
!--------------- Particles -----------------!
!-------------------------------------------!
!! Crustal Elements
AFEJ ,ug/m3 ,AFEJ[1]
AALJ ,ug/m3 ,AALJ[1]
ASIJ ,ug/m3 ,ASIJ[1]
ATIJ ,ug/m3 ,ATIJ[1]
ACAJ ,ug/m3 ,ACAJ[1]
AMGJ ,ug/m3 ,AMGJ[1]
AKJ ,ug/m3 ,AKJ[1]
AMNJ ,ug/m3 ,AMNJ[1]
ASOILJ ,ug/m3 ,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 ,ug/m3 ,(AH3OPI[1]+AH3OPJ[1])*1.0/19.0
ANAK ,ug/m3 ,0.8373*ASEACAT[1]+0.0626*ASOIL[1]+0.0023*ACORS[1]
AMGK ,ug/m3 ,0.0997*ASEACAT[1]+0.0170*ASOIL[1]+0.0032*ACORS[1]
AKK ,ug/m3 ,0.0310*ASEACAT[1]+0.0242*ASOIL[1]+0.0176*ACORS[1]
ACAK ,ug/m3 ,0.0320*ASEACAT[1]+0.0838*ASOIL[1]+0.0562*ACORS[1]
ACLIJ ,ug/m3 ,ACLI[1]+ACLJ[1]
AECIJ ,ug/m3 ,AECI[1]+AECJ[1]
ANAIJ ,ug/m3 ,ANAJ[1]+ANAI[1]
ANO3IJ ,ug/m3 ,ANO3I[1]+ANO3J[1]
ANO3K ,ug/m3 ,ANO3K[1]
TNO3 ,ug/m3 ,2175.6*(HNO3[1]*DENS[2])+ANO3I[1]+ANO3J[1]+ANO3K[1]
ANH4IJ ,ug/m3 ,ANH4I[1]+ANH4J[1]
ANH4K ,ug/m3 ,ANH4K[1]
ASO4IJ ,ug/m3 ,ASO4I[1]+ASO4J[1]
ASO4K ,ug/m3 ,ASO4K[1]
!! Organic Particle Species
APOCI ,ugC/m3 ,ALVPO1I[1]/1.39 + ASVPO1I[1]/1.32 + ASVPO2I[1]/1.26
APOCJ ,ugC/m3 ,ALVPO1J[1]/1.39 + ASVPO1J[1]/1.32 + ASVPO2J[1]/1.26 \
+ASVPO3J[1]/1.21 + AIVPO1J[1]/1.17
APOCIJ ,ugC/m3 ,APOCI[0] + APOCJ[0]
APOMI ,ug/m3 ,ALVPO1I[1] + ASVPO1I[1] + ASVPO2I[1]
APOMJ ,ug/m3 ,ALVPO1J[1] + ASVPO1J[1] + ASVPO2J[1] \
+ASVPO3J[1] + AIVPO1J[1]
APOMIJ ,ug/m3 ,APOMI[0] + APOMJ[0]
ASOCI ,ugC/m3 ,ALVOO1I[1]/2.27 + ALVOO2I[1]/2.06 \
+ASVOO1I[1]/1.88 + ASVOO2I[1]/1.73
ASOCJ ,ugC/m3 ,AXYL1J[1]/2.42 + AXYL2J[1]/1.93 + AXYL3J[1]/2.30 \
+ATOL1J[1]/2.26 + ATOL2J[1]/1.82 + ATOL3J[1]/2.70 \
+ABNZ1J[1]/2.68 + ABNZ2J[1]/2.23 + ABNZ3J[1]/3.00 \
+AISO1J[1]/2.20 + AISO2J[1]/2.23 + AISO3J[1]/2.80 \
+ATRP1J[1]/1.84 + ATRP2J[1]/1.83 + ASQTJ[1]/1.52 \
+AALK1J[1]/1.56 + AALK2J[1]/1.42 \
+AORGCJ[1]/2.00 + AOLGBJ[1]/2.10 + AOLGAJ[1]/2.50 \
+APAH1J[1]/1.63 + APAH2J[1]/1.49 + APAH3J[1]/1.77 \
+ALVOO1J[1]/2.27 + ALVOO2J[1]/2.06 + ASVOO1J[1]/1.88\
+ASVOO2J[1]/1.73 + ASVOO3J[1]/1.60 + APCSOJ[1] /2.00
ASOCIJ ,ugC/m3 ,ASOCI[0] + ASOCJ[0]
ASOMI ,ug/m3 ,ALVOO1I[1] + ALVOO2I[1] + ASVOO1I[1] + ASVOO2I[1]
ASOMJ ,ug/m3 ,AXYL1J[1] + AXYL2J[1] + AXYL3J[1] + ATOL1J[1] \
+ATOL2J[1] + ATOL3J[1] + ABNZ1J[1] + ABNZ2J[1] \
+ABNZ3J[1] + AISO1J[1] + AISO2J[1] + AISO3J[1] \
+ATRP1J[1] + ATRP2J[1] + ASQTJ[1] + AALK1J[1] \
+AALK2J[1] + APAH1J[1] + APAH2J[1] + APAH3J[1] \
+AORGCJ[1] + AOLGBJ[1] + AOLGAJ[1] \
+ALVOO1J[1] + ALVOO2J[1] + ASVOO1J[1] + ASVOO2J[1]\
+ASVOO3J[1] + APCSOJ[1]
ASOMIJ ,ug/m3 ,ASOMI[0] + ASOMJ[0]
AOCI ,ugC/m3 ,APOCI[0] + ASOCI[0]
AOCJ ,ugC/m3 ,APOCJ[0] + ASOCJ[0]
AOCIJ ,ugC/m3 ,APOCIJ[0] + ASOCIJ[0]
AOMI ,ug/m3 ,APOMI[0] + ASOMI[0]
AOMJ ,ug/m3 ,APOMJ[0] + ASOMJ[0]
AOMIJ ,ug/m3 ,APOMIJ[0] + ASOMIJ[0]
!!! Anthropogenic-VOC Derived Organic Aerosol
AORGAJ ,ug/m3 ,AXYL1J[1]+AXYL2J[1]+AXYL3J[1]+ATOL1J[1]+ATOL2J[1]+ATOL3J[1] \
+ABNZ1J[1]+ABNZ2J[1]+ABNZ3J[1]+AALK1J[1]+AALK2J[1]+AOLGAJ[1] \
+APAH1J[1]+APAH2J[1]+APAH3J[1]
!!! Biogenic-VOC Derived Organic Aerosol
AORGBJ ,ug/m3 ,AISO1J[1]+AISO2J[1]+AISO3J[1]+ATRP1J[1]+ATRP2J[1]+ASQTJ[1]+AOLGBJ[1]
!!! Cloud-Processed SOA
AORGCJ ,ug/m3 ,AORGCJ[1]
!!! OM/OC ratios
AOMOCRAT_TOT ,none ,AOMIJ[0]/AOCIJ[0]
!! Total PM Aggregates
ATOTI ,ug/m3 ,ASO4I[1]+ANO3I[1]+ANH4I[1]+ANAI[1]+ACLI[1] \
+AECI[1]+AOMI[0]+AOTHRI[1]
ATOTJ ,ug/m3 ,ASO4J[1]+ANO3J[1]+ANH4J[1]+ANAJ[1]+ACLJ[1] \
+AECJ[1]+AOMJ[0]+AOTHRJ[1]+AFEJ[1]+ASIJ[1] \
+ATIJ[1]+ACAJ[1]+AMGJ[1]+AMNJ[1]+AALJ[1]+AKJ[1]
ATOTK ,ug/m3 ,ASOIL[1]+ACORS[1]+ASEACAT[1]+ACLK[1]+ASO4K[1] \
+ANO3K[1]+ANH4K[1]
ATOTIJ ,ug/m3 ,ATOTI[0]+ATOTJ[0]
ATOTIJK ,ug/m3 ,ATOTIJ[0]+ATOTK[0]
!! Unspeciated PM including non-carbon organic mass
AUNSPEC1IJ ,ug/m3 ,ATOTIJ[0] - (ASOILJ[0] + ANO3IJ[0] + ASO4IJ[0] + ANH4IJ[0] \
+AOCIJ[0] + AECIJ[0] + ANAIJ[0] + ACLIJ[0])
!! Non-Carbon Organic Mass
ANCOMIJ ,ug/m3 ,AOMIJ[0]-AOCIJ[0]
!! Unspeciated PM excluding non-carbon organic mass
AUNSPEC2IJ ,ug/m3 ,AUNSPEC1IJ[0] - ANCOMIJ[0]
!! AMS Projection of Output Concentrations
PMAMS_CL ,ug/m3 ,ACLI[1]*AMSAT[3]+ACLJ[1]*AMSAC[3]+ACLK[1]*AMSCO[3]
PMAMS_NH4 ,ug/m3 ,ANH4I[1]*AMSAT[3]+ANH4J[1]*AMSAC[3]+ANH4K[1]*AMSCO[3]
PMAMS_NO3 ,ug/m3 ,ANO3I[1]*AMSAT[3]+ANO3J[1]*AMSAC[3]+ANO3K[1]*AMSCO[3]
PMAMS_OM ,ugC/m3 ,AOMI[0]*AMSAT[3]+AOMJ[0]*AMSAC[3]
PMAMS_SO4 ,ug/m3 ,ASO4I[1]*AMSAT[3]+ASO4J[1]*AMSAC[3]+ASO4K[1]*AMSCO[3]
!! PM1 Cutoff Output
PM1_TOT ,ug/m3 ,ATOTI[0]*PM1AT[3]+ATOTJ[0]*PM1AC[3]+ATOTK[0]*PM1CO[3]
!! Unused PM1 Species. Included Here for demonstration
!PM1_EC ,ug/m3 ,AECI[1]*PM1AT[3]+AECJ[1]*PM1AC[3]
!PM1_OC ,ugC/m3 ,AOCI[0]*PM1AT[3]+AOCJ[0]*PM1AC[3]
!PM1_OM ,ug/m3 ,AOMI[0]*PM1AT[3]+AOMJ[0]*PM1AC[3]
!PM1_SO4 ,ug/m3 ,ASO4I[1]*PM1AT[3]+ASO4J[1]*PM1AC[3]+ASO4K[1]*PM1CO[3]
!PM1_CL ,ug/m3 ,ACLI[1]*PM1AT[3]+ACLJ[1]*PM1AC[3]+ACLK[1]*PM1CO[3]
!PM1_NA ,ug/m3 ,ANAI[1]*PM1AT[3]+ANAJ[1]*PM1AC[3]+ANAK[0]*PM1CO[3]
!PM1_MG ,ug/m3 , AMGJ[1]*PM1AC[3]+AMGK[0]*PM1CO[3]
!PM1_K ,ug/m3 , AKJ[1] *PM1AC[3]+AKK[0] *PM1CO[3]
!PM1_CA ,ug/m3 , ACAJ[1]*PM1AC[3]+ACAK[0]*PM1CO[3]
!PM1_NH4 ,ug/m3 ,ANH4I[1]*PM1AT[3]+ANH4J[1]*PM1AC[3]+ANH4K[1]*PM1CO[3]
!PM1_NO3 ,ug/m3 ,ANO3I[1]*PM1AT[3]+ANO3J[1]*PM1AC[3]+ANO3K[1]*PM1CO[3]
!PM1_SOIL ,ug/m3 ,ASOILJ[0]*PM1AC[3]+(ASOIL[1]+ACORS[1])*PM1CO[3]
!PM1_UNSPEC1 ,ug/m3 ,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])
!! PM2.5 species computed using modeled size distribution
PM25_HP ,ug/m3 ,(AH3OPI[1]*PM25AT[3]+AH3OPJ[1]*PM25AC[3]+AH3OPK[1]*PM25CO[3])*1.0/19.0
PM25_CL ,ug/m3 ,ACLI[1]*PM25AT[3]+ACLJ[1]*PM25AC[3]+ACLK[1]*PM25CO[3]
PM25_EC ,ug/m3 ,AECI[1]*PM25AT[3]+AECJ[1]*PM25AC[3]
PM25_NA ,ug/m3 ,ANAI[1]*PM25AT[3]+ANAJ[1]*PM25AC[3]+ANAK[0]*PM25CO[3]
PM25_MG ,ug/m3 , AMGJ[1]*PM25AC[3]+AMGK[0]*PM25CO[3]
PM25_K ,ug/m3 , AKJ[1] *PM25AC[3]+AKK[0] *PM25CO[3]
PM25_CA ,ug/m3 , ACAJ[1]*PM25AC[3]+ACAK[0]*PM25CO[3]
PM25_NH4 ,ug/m3 ,ANH4I[1]*PM25AT[3]+ANH4J[1]*PM25AC[3]+ANH4K[1]*PM25CO[3]
PM25_NO3 ,ug/m3 ,ANO3I[1]*PM25AT[3]+ANO3J[1]*PM25AC[3]+ANO3K[1]*PM25CO[3]
PM25_OC ,ugC/m3 ,AOCI[0]*PM25AT[3]+AOCJ[0]*PM25AC[3]
PM25_OM ,ug/m3 ,AOMI[0]*PM25AT[3]+AOMJ[0]*PM25AC[3]
PM25_SOIL ,ug/m3 ,ASOILJ[0]*PM25AC[3]+ASOIL[1]*PM25CO[3]
PM25_SO4 ,ug/m3 ,ASO4I[1]*PM25AT[3]+ASO4J[1]*PM25AC[3]+ASO4K[1]*PM25CO[3]
PM25_TOT ,ug/m3 ,ATOTI[0]*PM25AT[3]+ATOTJ[0]*PM25AC[3]+ATOTK[0]*PM25CO[3]
PM25_UNSPEC1 ,ug/m3 ,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])
!! PM10.0 and Coarse-Sized Species
PM10 ,ug/m3 ,ATOTI[0]*PM10AT[3]+ATOTJ[0]*PM10AC[3]+ATOTK[0]*PM10CO[3]
PMC_CL ,ug/m3 ,ACLI[1]+ACLJ[1]+ACLK[1]-PM25_CL[0]
PMC_NA ,ug/m3 ,ANAIJ[0]+ANAK[0]-PM25_NA[0]
PMC_NH4 ,ug/m3 ,ANH4I[1]+ANH4J[1]+ANH4K[1]-PM25_NH4[0]
PMC_NO3 ,ug/m3 ,ANO3I[1]+ANO3J[1]+ANO3K[1]-PM25_NO3[0]
PMC_SO4 ,ug/m3 ,ASO4I[1]+ASO4J[1]+ASO4K[1]-PM25_SO4[0]
PMC_TOT ,ug/m3 ,ATOTIJK[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 ,ppb^2 ,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 ,ppb^2 ,(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/m3 ,745.7/TEMP2[4]*sqrt_Ki[0]
PM25_NO3_loss ,ug/m3 ,max_NO3_loss[0]<=PM25_NO3[0] ? max_NO3_loss[0] : PM25_NO3[0]
ANO3IJ_loss ,ug/m3 ,max_NO3_loss[0]<=ANO3IJ[0] ? max_NO3_loss[0] : ANO3IJ[0]
PM25_NH4_loss ,ug/m3 ,PM25_NO3_loss[0]*(18/62)
ANH4IJ_loss ,ug/m3 ,ANO3IJ_loss[0]*(18/62)
PMIJ_FRM ,ug/m3 ,ATOTIJ[0]-(ANO3IJ_loss[0]+ANH4IJ_loss[0]) \
+0.24*(ASO4IJ[0]+ANH4IJ[0]-ANH4IJ_loss[0])+0.5
PM25_FRM ,ug/m3 ,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