subroutine hr_hox6(y0,y1,yh,H2O,M,O2,CH4,H2,ny,rk,r,nr,dt) implicit none c c----CAMx v7Beta6 190902 c c HR_HOX6 solves the HOx family using Hertel's equations c c Copyright 1996 - 2018 c Ramboll c Created by the CMC version 5.2.6 c c --- Subroutines Called: c none c c --- Called by: c EBISOLV c c --- Argument definitions: c y0 - initial Conc for this step (ppm) c yh - current Conc iteration (ppm) c y1 - next Conc iteration (ppm) c H2O - water vapor Conc (ppm) c M - total gas Conc (ppm) c O2 - oxygen Conc (ppm) c CH4 - methane Conc (ppm) c H2 - hydrogen Conc (ppm) c ny - dimension of y0, y1 and yh c rk - rate constants (ppm-n hr-1) c r - reaction rates (hr-1) c nr - dimension of rk and r c dt - time step (hr) c c --- Includes: include "camx.prm" include "chmdat.inc" include "ddmchm.inc" c c --- Arguments: integer ny, nr real y0(ny+1), y1(ny+1), yh(ny+1) real rk(nr), r(nr) real H2O, M, O2, CH4, H2, dt c c --- Local variables: real N2 real t1, t2, t3, A, B, C, Q real newOH, newHO2, newHONO, newPNA real lsOH, lsHO2, lsHONO, lsPNA, lsO1D, yldOH, self real rOH_HO2, rHO2_OH, rOH_HONO, rHONO_OH, rHO2_PNA, rPNA_HO2 c c --- Entry Point c N2 = M - O2 c c --- O1D loss c lsO1D = & + rk( 10)*M & + rk( 11)*H2O & + rk( 38)*H2 c c --- Yield of OH from O1D c yldOH = ( & ( 2.000)*rk( 11)*H2O & + rk( 38)*H2 ) / lsO1D c c --- Conversion of HONO to OH c rHONO_OH = dt*( & + rk( 25) ) c c --- Conversion of HO2 to OH c rHO2_OH = dt*( & + rk( 13)*yh(lO3) & + rk( 30)*yh(lNO) & + rk( 44)*yh(lO) ) c c --- Other OH production terms c newOH = y0(lOH) + dt*( & + ( 2.000)*r( 36) & + r( 45) & + ( 0.390)*r( 51) & + r( 52) & + r( 65) & + r( 72) & + r( 77) & + r( 84) & + r( 97) & + r( 99) & + ( 0.100)*r(119) & + ( 0.100)*r(121) & + ( 0.300)*r(123) & + ( 0.130)*r(125) & + ( 0.500)*r(129) & + ( 0.080)*r(140) & + ( 0.266)*r(146) & + ( 0.268)*r(150) & + ( 0.570)*r(155) & + r( 9)*yldOH ) c c --- Conversion of PNA to HO2 c rPNA_HO2 = dt*( & + rk( 32) & + ( 0.610)*rk( 51) ) c c --- Conversion of OH to HO2 c rOH_HO2 = dt*( & + rk( 12)*yh(lO3) & + rk( 37)*yh(lH2O2) & + rk( 39)*H2 & + rk( 40)*yh(lO) & + rk( 47)*yh(lNO3) & + rk( 61)*yh(lNTR) & + rk( 63)*yh(lSO2) & + rk( 66)*yh(lCO) & + ( 0.300)*rk( 71)*yh(lMEPX) & + rk( 73)*yh(lMEOH) & + rk( 74)*yh(lFORM) & + rk( 83)*yh(lFACD) & + rk(113)*yh(lETHA) & + rk(114)*yh(lETOH) & + ( 0.110)*rk(115)*yh(lPAR) & + ( 0.950)*rk(120)*yh(lOLE) & + rk(124)*yh(lETH) & + rk(128)*yh(lIOLE) & + ( 0.440)*rk(131)*yh(lTOL) & + ( 0.600)*rk(134)*yh(lCRES) & + ( 2.000)*rk(139)*yh(lOPEN) & + ( 0.700)*rk(141)*yh(lXYL) & + ( 0.912)*rk(145)*yh(lISOP) & + ( 0.503)*rk(149)*yh(lISPD) & + ( 0.750)*rk(154)*yh(lTERP) ) c c --- Other HO2 production terms c newHO2 = y0(lHO2) + dt*( & + r( 38) & + r( 45) & + r( 62) & + r( 65) & + r( 68) & + ( 0.740)*r( 70) & + r( 72) & + ( 2.000)*r( 75) & + r( 77) & + r( 78) & + r( 80) & + r( 81) & + r( 87) & + ( 0.900)*r( 93) & + r(102) & + r(103) & + r(109) & + ( 2.000)*r(111) & + r(112) & + ( 0.940)*r(116) & + r(117) & + ( 0.300)*r(119) & + ( 0.440)*r(121) & + ( 1.700)*r(123) & + ( 0.130)*r(125) & + ( 0.100)*r(127) & + ( 0.500)*r(129) & + r(130) & + ( 0.900)*r(132) & + r(133) & + r(138) & + ( 0.760)*r(140) & + r(143) & + ( 0.250)*r(144) & + ( 0.066)*r(146) & + ( 0.800)*r(147) & + ( 0.800)*r(148) & + ( 0.154)*r(150) & + ( 0.925)*r(151) & + ( 1.033)*r(152) & + ( 0.070)*r(155) & + ( 0.280)*r(156) ) c c c --- Conversion of OH to HONO c rOH_HONO = dt*( & + rk( 24)*yh(lNO) ) c c --- Other HONO production terms c newHONO = y0(lHONO) + dt*( & + ( 2.000)*r( 23) ) c c --- Conversion of HO2 to PNA c rHO2_PNA = dt*( & + rk( 31)*yh(lNO2) ) c c --- Other PNA production terms c newPNA = y0(lPNA) c c --- Net loss of OH c lsOH = 1.0 + dt*( & + rk( 12)*yh(lO3) & + rk( 24)*yh(lNO) & + rk( 26)*yh(lHONO) & + rk( 28)*yh(lNO2) & + rk( 29)*yh(lHNO3) & + rk( 33)*yh(lPNA) & + rk( 37)*yh(lH2O2) & + rk( 39)*H2 & + rk( 40)*yh(lO) & + rk( 41)*yh(lOH) & + rk( 42)*yh(lOH) & + rk( 43)*yh(lHO2) & + rk( 47)*yh(lNO3) & + rk( 61)*yh(lNTR) & + rk( 63)*yh(lSO2) & + rk( 64)*yh(lROOH) & + rk( 66)*yh(lCO) & + rk( 67)*CH4 & + rk( 71)*yh(lMEPX) & + rk( 73)*yh(lMEOH) & + rk( 74)*yh(lFORM) & + rk( 83)*yh(lFACD) & + rk( 85)*yh(lALD2) & + rk( 96)*yh(lPACD) & + rk( 98)*yh(lAACD) & + rk(100)*yh(lALDX) & + rk(107)*yh(lPANX) & + rk(113)*yh(lETHA) & + rk(114)*yh(lETOH) & + rk(115)*yh(lPAR) & + rk(120)*yh(lOLE) & + rk(124)*yh(lETH) & + rk(128)*yh(lIOLE) & + rk(131)*yh(lTOL) & + rk(134)*yh(lCRES) & + rk(139)*yh(lOPEN) & + rk(141)*yh(lXYL) & + rk(142)*yh(lMGLY) & + rk(145)*yh(lISOP) & + rk(149)*yh(lISPD) & + rk(154)*yh(lTERP) ) c c --- Loss of HO2, excluding self-reaction c (net either HO2 or OH produced) c lsHO2 = 1.0 + rHO2_OH + rHO2_PNA + dt*( & + rk( 43)*yh(lOH) & + rk( 48)*yh(lNO3) & + rk( 56)*yh(lXO2) & + rk( 57)*yh(lXO2N) & + rk( 69)*yh(lMEO2) & + rk( 79)*yh(lFORM) & + rk( 82)*yh(lHCO3) & + rk( 92)*yh(lC2O3) & + rk(108)*yh(lCXO3) & + rk(137)*yh(lCRO) ) c c --- HO2 self-reaction c self = dt*2.0*( & + rk( 34) & + rk( 35)*H2O ) c c --- Loss of HONO c lsHONO = 1.0 + dt*( & + rk( 25) & + rk( 26)*yh(lOH) & + ( 2.000)*rk( 27)*yh(lHONO) ) c c --- Loss of PNA c lsPNA = 1.0 + dt*( & + rk( 32) & + rk( 33)*yh(lOH) & + rk( 51) ) c c --- Collect common terms c t1 = 1.0 / ( lsOH*lsHONO - rHONO_OH*rOH_HONO ) t2 = rOH_HO2*t1 t3 = rPNA_HO2 / lsPNA c c --- Solve for HO2 c A = self B = lsHO2 - t3*rHO2_PNA - t2*rHO2_OH*lsHONO C = newHO2 + t3 * newPNA + t2*( newOH*lsHONO + newHONO*rHONO_OH ) Q = -0.5 * (B + SIGN(1.0,B)*SQRT(B*B + 4.0*A*C)) c c --- Update Concentrations c y1(lHO2) = MAX(1.0E-15, MAX(Q/A ,-C/Q) ) y1(lOH) = MAX(1.0E-15, ( ( newOH + rHO2_OH*y1(lHO2) )*lsHONO + & rHONO_OH*newHONO ) * t1 ) y1(lPNA) = MAX(1.0E-15, ( newPNA + rHO2_PNA*y1(lHO2) ) / lsPNA ) y1(lHONO) = MAX(1.0E-15, ( newHONO + rOH_HONO*y1(lOH) ) / lsHONO ) c return end