C===================================================================== C C DDM-PM SUBROUTINES FOR SOAP C C Subroutines included in this file: C DDMSOAINI C DDMSOAP C DDMSOATRV (trivial solutions) C DDMSOAAP (absorptive partitioning) C C Dependent upon: C tracer.com -> camx.prm - for MXFDDM, NDDMSP & LDDM C ddmsoap.inc C soap.inc C C Log: C 05/20/2005 bkoo - original development C 06/25/2008 bkoo - revised for CAMx v4.5 SOA module update C 03/18/2014 bkoo - revised for benzene SOA C 08/25/2016 bkoo - updated for new SOAP C 10/09/2018 gy - updated for aerosol photolysis C C===================================================================== SUBROUTINE DDMSOAINI (CONVFAC,SDDM,NFAM,NSEN) use tracer INCLUDE 'camx.prm' cbk INCLUDE 'tracer.com' INCLUDE 'ddmsoap.inc' INCLUDE 'soap.inc' INTEGER NFAM, NSEN REAL SDDM(NFAM,NSEN) ! [ppm]/[p] for gas; [ug/m3]/[p] for PM REAL CONVFAC ! umol/m3 = ppm * convfac INTEGER I, J logical, save :: lfirsttime = .true. if (lfirsttime) then lfirsttime = .false. if (NSENS.ne.NSOAP) stop'ERROR in DDMSOAINI: NSENS .ne. NSOAP' endif DO J = 1, NFAM SIPA(J) = SDDM(J,jdpSOPA) SIPB(J) = SDDM(J,jdpSOPB) SPRE(J) = SDDM(J,jdpPOA )/MWPOA & + SDDM(J,jdpSOPA)/MWSOPA & + SDDM(J,jdpSOPB)/MWSOPB ! [mole]/[p] DO I = 1, NSENS SINI(I,J) = SDDM(J,jdpCG1 +I-1)*CONVFAC*MWSOAP(I) & + SDDM(J,jdpSOA1+I-1) ! [ug/m3]/[p] XMAT(I,J) = 0.0 ! Initialize the solution matrix ENDDO ENDDO IPAR = 1 RETURN END C END OF SUBROUTINE DDMSOAINI SUBROUTINE DDMSOAP (DT,AJNO2,CONVFAC,SDDM,NFAM,NSEN,IERR,IOUT) use tracer INCLUDE 'camx.prm' cbk INCLUDE 'tracer.com' INCLUDE 'ddmsoap.inc' INCLUDE 'soap.inc' INTEGER NFAM, NSEN REAL SDDM(NFAM,NSEN) ! [ppm]/[p] for gas; [ug/m3]/[p] for PM REAL CONVFAC ! umol/m3 = ppm * convfac REAL DT ! Time step [hours] REAL AJNO2 ! Accumulated NO2 photolysis rate ([1/hr]*[hr]) INTEGER IERR, IOUT REAL XGAS(NSENS,MXFDDM) ! Solution matrix for gases REAL FPOLYA, FPOLYB, SPOLY, FPHOTR INTEGER I, J C C Initialize error flag C IERR = 1 C C Check error from the previous routines C IF ( IPAR.LT.0 ) THEN IERR = IPAR RETURN ENDIF C C Calculate the sensitivities of gas species C DO J = 1, NDDMSP DO I = 1, NSENS XGAS(I,J) = SINI(I,J) - XMAT(I,J) ENDDO ENDDO C C Calculate changes due to aerosol photolysis followed by polymerization C FPHOTR = EXP( -SFACJSOA * AJNO2 ) ! Fraction of remaining SOA after photolysis FPOLYA = 1.0 - EXP( -KPOLYA * DT ) ! polymerized fraction for anthro SOA FPOLYB = 1.0 - EXP( -KPOLYB * DT ) ! polymerized fraction for bio SOA DO J = 1, NDDMSP SIPA(J) = FPHOTR * SIPA(J) SIPB(J) = FPHOTR * SIPB(J) DO I = 1, NSOAA XMAT(I,J) = FPHOTR * XMAT(I,J) SPOLY = FPOLYA * XMAT(I,J) XMAT(I,J) = XMAT(I,J) - SPOLY SIPA(J) = SIPA(J) + SPOLY ENDDO DO I = NSOAA+1, NSENS XMAT(I,J) = FPHOTR * XMAT(I,J) SPOLY = FPOLYB * XMAT(I,J) XMAT(I,J) = XMAT(I,J) - SPOLY SIPB(J) = SIPB(J) + SPOLY ENDDO ENDDO C C Assign the solution C DO J = 1, NFAM DO I = 1, NSENS SDDM(J,jdpCG1 +I-1) = XGAS(I,J)/MWSOAP(I)/CONVFAC SDDM(J,jdpSOA1+I-1) = XMAT(I,J) ENDDO SDDM(J,jdpSOPA) = SIPA(J) SDDM(J,jdpSOPB) = SIPB(J) ENDDO RETURN END C END OF SUBROUTINE DDMSOAP SUBROUTINE DDMSOATRV (CTOT,CSAT,CPRE,MSOA,CAER,IDX,ICASE,IOUT) use tracer INCLUDE 'camx.prm' cbk INCLUDE 'tracer.com' INCLUDE 'ddmsoap.inc' REAL CTOT REAL CSAT REAL CPRE ! Only for CASE 3 (pre-existing OA in mole) REAL MSOA ! Only for CASE 3 (MW_soa) REAL CAER ! Only for CASE 3 INTEGER IDX ! Index in the base set of SOA species INTEGER ICASE ! Case ID: must be 1, 2, or 3 INTEGER IOUT ! Unit number of log file REAL C1, C2, C3 INTEGER J C C Initial check C IF ( .NOT.LDDM ) RETURN ! Check if DDM is being used GOTO (100, 200, 300) ICASE WRITE(IOUT,'(//,A)') 'ERROR in DDMSOATRV:' WRITE(IOUT,'(A,I5)') ' Invalid ICASE - ',ICASE IPAR = -1 RETURN C C CASE 1: non-solution-forming case OR pure component w/o pre-existing OA C 100 CONTINUE IF (CTOT.LE.CSAT) GOTO 200 DO J = 1, NDDMSP XMAT(IDX,J) = SINI(IDX,J) ENDDO RETURN C C CASE 2: insignificant total concentration OR below threshold for partitioning C 200 CONTINUE DO J = 1, NDDMSP XMAT(IDX,J) = 0.0 ENDDO RETURN C C CASE 3: analytical solution of a trivial case C 300 CONTINUE C1 = CAER + MSOA * CPRE C2 = CTOT - CAER C3 = C1 + CSAT - C2 IF (C3.EQ.0.0) THEN WRITE(IOUT,'(//,A)') 'ERROR in DDMSOATRV:' WRITE(IOUT,'(A)') ' Zero denominator!' IPAR = -1 RETURN ENDIF DO J = 1, NDDMSP XMAT(IDX,J) = ( C1*SINI(IDX,J) + MSOA*C2*SPRE(J) ) / C3 ENDDO RETURN END C END OF SUBROUTINE DDMSOATRV SUBROUTINE DDMSOAAP (CTOT,CSAT,MSOA,TOM,NSOL,IDX,IOUT) use tracer INCLUDE 'camx.prm' cbk INCLUDE 'tracer.com' INCLUDE 'ddmsoap.inc' REAL CTOT(NSENS) REAL CSAT(NSENS) REAL MSOA(NSENS) REAL TOM ! Total Organic Matter (moles) INTEGER NSOL, IDX(NSENS) INTEGER IOUT ! Unit number of log file REAL DENOM, DTOM REAL SUM1, SUM2, T1(NSENS), T2(NSENS) INTEGER I, J C C Initial check C IF ( .NOT.LDDM ) RETURN ! Check if DDM is being used C C Calculate the sensitivity of TOM C DO J = 1, NDDMSP SUM1 = 0.0 SUM2 = 0.0 DO I = 1, NSOL DENOM = MSOA(I)*TOM + CSAT(I) T1(I) = SINI(IDX(I),J) * TOM / DENOM T2(I) = CTOT(I)*CSAT(I) / (DENOM*DENOM) SUM1 = SUM1 + T1(I) SUM2 = SUM2 + T2(I) ENDDO IF (SUM2.EQ.1.0) THEN WRITE(IOUT,'(//,A)') 'ERROR in DDMSOAAP:' WRITE(IOUT,'(A)') ' Zero denominator!' IPAR = -1 RETURN ENDIF DTOM = (SUM1 + SPRE(J)) / (1. - SUM2) DO I = 1, NSOL XMAT(IDX(I),J) = (T1(I) + T2(I)*DTOM) * MSOA(I) ENDDO ENDDO RETURN END C END OF SUBROUTINE DDMSOAAP