! ! A 15-step reduced mechanism based on GRI3.0 ! ! by Tianfeng Lu ! Email: tlu@engr.uconn.edu ! ! Reference: ! Tianfeng Lu and Chung K. Law, ! "A criterion based on computational singular perturbation ! for the identification of quasi steady state species: ! A reduced mechanism for methane oxidation with NO chemistry," ! Combustion and Flame, Vol.154 No.4 pp.761�774, 2008. ! ! SUBROUTINE CKWYP (P, T, Y, ICKWRK, RCKWRK, WDOT) SUBROUTINE customkinetics(P, T, Y, WDOT) IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! ! DIMENSION ICKWRK(*), RCKWRK(*), WDOT(*), Y(*) PARAMETER (RU=8.314510D7, PATM=1.01325D6, SMALL = 1.D-200) DIMENSION WDOT(19), Y(19) DIMENSION TN(5), ROP(184), CTB(184) DIMENSION RF(184), RB(184), RKLOW(22), XQ(11), C(19) DIMENSION EQK(184), SMH(30), EG(30) ! Correction for units compatibility in Cantera P = P*10.D0 ! ! CALL YTCP(P, T, Y, C) ! CALL RATT(T, RF, RB, RKLOW) ! CALL RATX(T, C, RF, RB, RKLOW) ! CALL QSSA(RF, RB, XQ) ! CALL RDOT(RF, RB, WDOT) ! END ! ! ----------------------------------------------------------------------! ! ! SUBROUTINE YTCP (P, T, Y, C) ! IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! DIMENSION Y(*), C(*) ! ! ! convert Y to ! C(1) = Y(1)*4.96046521D-1 C(2) = Y(2)*9.92093043D-1 C(3) = Y(3)*6.25023433D-2 C(4) = Y(4)*3.12511716D-2 C(5) = Y(5)*5.87980383D-2 C(6) = Y(6)*5.55082499D-2 C(7) = Y(7)*3.02968146D-2 C(8) = Y(8)*2.93990192D-2 C(9) = Y(9)*6.65112065D-2 C(10) = Y(10)*6.23323639D-2 C(11) = Y(11)*3.57008335D-2 C(12) = Y(12)*2.27221341D-2 C(13) = Y(13)*3.33039255D-2 C(14) = Y(14)*3.12086189D-2 C(15) = Y(15)*3.84050525D-2 C(16) = Y(16)*3.56453112D-2 C(17) = Y(17)*3.32556033D-2 C(18) = Y(18)*2.37882046D-2 C(19) = Y(19)*3.56972032D-2 ! SUM = 0.0 DO K = 1, 19 SUM = SUM + C(K) ENDDO SUM = P/(SUM*T*8.314510D7) ! DO K = 1, 19 C(K) = MAX(C(K),SMALL) * SUM ENDDO ! END ! ! ----------------------------------------------------------------------! ! ! ! forward reaction rates ! ! SUBROUTINE RATT (T, RF, RB, RKLOW) ! IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! DIMENSION RF(*), RB(*), RKLOW(*), EQK(184), SMH(30), EG(30) ! ALOGT = LOG(T) TI = 1.0D0/T TI2 = TI*TI ! RF(1) = 1.2D17*TI RF(2) = 5.D17*TI RF(3) = EXP(1.05635949D1 +2.7D0*ALOGT -3.15013634D3*TI) RF(4) = 2.D13 RF(5) = EXP(1.60803938D1 +2.D0*ALOGT -2.01286667D3*TI) RF(6) = 5.7D13 RF(7) = 8.D13 RF(8) = 1.5D13 RF(9) = 1.5D13 RF(10) = 5.06D13 RF(11) = EXP(2.07430685D1 +1.5D0*ALOGT -4.32766334D3*TI) RF(12) = EXP(2.36136376D1 -1.20017175D3*TI) RF(13) = 3.D13 RF(14) = 3.D13 RF(15) = EXP(3.12945828D1 -1.781387D3*TI) RF(16) = 1.D13 RF(17) = 1.D13 RF(18) = EXP(1.28687606D1 +2.5D0*ALOGT -1.55997167D3*TI) RF(19) = EXP(1.17752897D1 +2.5D0*ALOGT -2.51608334D3*TI) TMP = EXP(2.D0*ALOGT -9.56111669D2*TI ) RF(20) = 1.35D7 * TMP RF(21) = 6.94D6 * TMP RF(22) = 3.D13 TMP = EXP(1.83D0*ALOGT -1.10707667D2*TI ) RF(23) = 1.25D7 * TMP RF(167) = 6.7D6 * TMP RF(24) = 2.24D13 RF(25) = EXP(1.83130955D1 +1.92D0*ALOGT -2.86330284D3*TI) RF(26) = 1.D14 TMP = EXP(-4.02573334D3*TI) RF(27) = 1.D13 * TMP RF(76) = 5.D13 * TMP RF(28) = EXP(2.81906369D1 -6.79342501D2*TI) RF(29) = EXP(2.85473118D1 -2.40537567D4*TI) RF(30) = EXP(3.22361913D1 -2.01286667D4*TI) RF(31) = EXP(4.24761511D1 -8.6D-1*ALOGT) TMP = EXP(-1.24D0*ALOGT) RF(32) = 2.08D19 * TMP RF(34) = 2.6D19 * TMP RF(33) = EXP(4.38677883D1 -7.6D-1*ALOGT) RF(35) = EXP(3.78159211D1 -6.707D-1*ALOGT -8.57531523D3*TI) RF(36) = 1.D18*TI RF(37) = EXP(3.90385861D1 -6.D-1*ALOGT) RF(38) = EXP(4.55408762D1 -1.25D0*ALOGT) RF(39) = 5.5D20*TI2 RF(40) = 2.2D22*TI2 RF(41) = EXP(2.90097872D1 -3.37658384D2*TI) RF(42) = EXP(3.14332293D1 -5.37435401D2*TI) RF(43) = EXP(3.20618379D1 -3.19542584D2*TI) RF(44) = EXP(1.6308716D1 +2.D0*ALOGT -2.61672667D3*TI) RF(45) = EXP(2.99336062D1 -1.81158D3*TI) RF(46) = 1.65D14 RF(47) = 6.D14 RF(48) = 3.D13 RF(49) = EXP(3.71706652D1 -5.34D-1*ALOGT -2.69724134D2*TI) RF(50) = EXP(2.03077504D1 +1.62D0*ALOGT -5.45486868D3*TI) RF(51) = EXP(2.77171988D1 +4.8D-1*ALOGT +1.30836334D2*TI) RF(52) = 7.34D13 RF(53) = EXP(2.7014835D1 +4.54D-1*ALOGT -1.81158D3*TI) RF(54) = EXP(2.7014835D1 +4.54D-1*ALOGT -1.30836334D3*TI) RF(55) = EXP(1.78655549D1 +1.9D0*ALOGT -1.3798201D3*TI) RF(56) = EXP(2.76845619D1 +5.D-1*ALOGT -4.32766334D1*TI) RF(57) = 2.D13 RF(58) = EXP(2.58292113D1 +6.5D-1*ALOGT +1.42913534D2*TI) RF(59) = EXP(3.11214496D1 -9.D-2*ALOGT -3.06962167D2*TI) RF(60) = EXP(2.85189124D1 +5.15D-1*ALOGT -2.51608334D1*TI) RF(61) = EXP(1.7541204D1 +1.63D0*ALOGT -9.68188869D2*TI) RF(62) = 2.D13 RF(63) = EXP(2.80364862D1 +5.D-1*ALOGT +5.53538334D1*TI) RF(64) = EXP(3.31993656D1 -2.3D-1*ALOGT -5.38441834D2*TI) TMP = EXP(2.1D0*ALOGT -2.45066517D3*TI ) RF(65) = 1.7D7 * TMP RF(66) = 4.2D6 * TMP RF(67) = EXP(2.93537877D1 -1.20772D3*TI) RF(68) = EXP(2.94360258D1 +2.7D-1*ALOGT -1.40900667D2*TI) RF(69) = 3.D13 RF(70) = EXP(2.7014835D1 +4.54D-1*ALOGT -9.15854335D2*TI) RF(71) = EXP(1.4096923D1 +2.53D0*ALOGT -6.15937201D3*TI) RF(72) = EXP(4.07945264D1 -9.9D-1*ALOGT -7.95082335D2*TI) RF(73) = 2.D12 RF(74) = EXP(1.85604427D1 +1.9D0*ALOGT -3.78922151D3*TI) RF(75) = 1.D14 RF(77) = EXP(3.00558238D1 -1.72502674D3*TI) RF(78) = EXP(1.75767107D1 +1.5D0*ALOGT -4.00560467D4*TI) RF(79) = EXP(1.9190789D1 +1.51D0*ALOGT -1.72603317D3*TI) RF(80) = EXP(3.19350862D1 -3.7D-1*ALOGT) RF(81) = EXP(1.0482906D1 +2.4D0*ALOGT +1.06178717D3*TI) RF(82) = EXP(3.03051698D1 +2.51608334D2*TI) RF(83) = EXP(2.83241683D1 -2.14873517D2*TI) RF(84) = EXP(4.19771599D1 -1.47996022D4*TI) RF(85) = 5.D13 RF(86) = 3.D13 RF(87) = 2.D13 RF(88) = EXP(1.62403133D1 +2.D0*ALOGT -1.50965D3*TI) RF(89) = 3.D13 RF(90) = EXP(4.24725733D1 -1.43D0*ALOGT -6.69278168D2*TI) RF(91) = EXP(1.78408622D1 +1.6D0*ALOGT -2.72743434D3*TI) RF(92) = EXP(4.10064751D1 -1.34D0*ALOGT -7.13058018D2*TI) RF(93) = EXP(1.84206807D1 +1.6D0*ALOGT -1.570036D3*TI) RF(94) = EXP(1.76783433D1 +1.228D0*ALOGT -3.52251667D1*TI) RF(95) = 5.D13 RF(96) = EXP(2.19558261D1 +1.18D0*ALOGT +2.2493785D2*TI) RF(97) = 5.D12 RF(98) = 5.D12 RF(99) = EXP(1.41801537D1 +2.D0*ALOGT +4.22702001D2*TI) RF(100) = EXP(1.56560602D1 +2.D0*ALOGT -7.54825001D2*TI) RF(101) = EXP(-8.4310155D0 +4.5D0*ALOGT +5.03216668D2*TI) RF(102) = EXP(-7.6354939D0 +4.D0*ALOGT +1.00643334D3*TI) RF(103) = 5.D12 RF(104) = EXP(1.50964444D1 +2.D0*ALOGT -1.25804167D3*TI) RF(105) = EXP(1.50796373D1 +2.12D0*ALOGT -4.37798501D2*TI) RF(106) = EXP(2.96459241D1 -1.00643334D3*TI) RF(107) = EXP(2.55908003D1 +8.20243168D2*TI) RF(108) = EXP(3.36712758D1 -6.03860001D3*TI) RF(109) = 2.D13 RF(110) = 1.D12 RF(111) = 3.78D13 RF(112) = EXP(3.26416564D1 -1.18759134D4*TI) RF(113) = EXP(1.55382772D1 +2.D0*ALOGT -6.03860001D3*TI) RF(114) = EXP(3.16914641D1 -2.89852801D2*TI) RF(115) = 5.D13 RF(116) = 6.71D13 RF(117) = EXP(3.23131523D1 -1.56500384D3*TI) RF(118) = EXP(2.93732401D1 +3.79928584D2*TI) RF(119) = 4.D13 RF(120) = 3.D13 RF(121) = 6.D13 RF(122) = 5.D13 RF(123) = EXP(3.28780452D1 -7.94679762D3*TI) RF(124) = EXP(3.21806786D1 +2.59156584D2*TI) RF(125) = 5.D13 TMP = EXP(-7.54825001D2*TI) RF(126) = 5.D12 * TMP RF(171) = 5.8D12 * TMP RF(172) = 2.4D12 * TMP RF(127) = EXP(1.31223634D1 +2.D0*ALOGT -3.63825651D3*TI) RF(128) = EXP(3.500878D1 -6.01041988D3*TI) RF(129) = 4.D13 RF(130) = EXP(1.47156719D1 +2.D0*ALOGT -4.16160184D3*TI) RF(131) = EXP(2.74203001D1 +5.D-1*ALOGT -2.26950717D3*TI) RF(132) = 3.D13 RF(133) = EXP(3.03390713D1 -3.01930001D2*TI) RF(134) = 2.8D13 RF(135) = 1.2D13 RF(136) = 7.D13 RF(137) = EXP(4.07167205D1 -1.16D0*ALOGT -5.76183084D2*TI) RF(138) = 3.D13 TMP = EXP(2.86833501D2*TI) RF(139) = 1.2D13 * TMP RF(140) = 1.6D13 * TMP RF(141) = 9.D12 RF(142) = 7.D12 RF(143) = 1.4D13 RF(144) = EXP(3.13199006D1 +2.76769167D2*TI) RF(145) = EXP(3.12033668D1 -1.5338044D4*TI) RF(146) = EXP(2.84682686D1 -1.02228466D4*TI) RF(147) = EXP(1.01064284D1 +2.47D0*ALOGT -2.60666234D3*TI) RF(148) = EXP(3.87538626D1 -1.18D0*ALOGT -3.29103701D2*TI) RF(149) = EXP(2.95538088D1 +1.D-1*ALOGT -5.33409668D3*TI) RF(150) = 2.648D13 RF(151) = EXP(8.10772006D0 +2.81D0*ALOGT -2.94884967D3*TI) TMP = EXP(1.5D0*ALOGT -5.00197368D3*TI) RF(152) = 3.D7 * TMP RF(153) = 1.D7 * TMP RF(154) = EXP(1.23327053D1 +2.D0*ALOGT -4.62959334D3*TI) RF(155) = EXP(1.56303353D1 +1.74D0*ALOGT -5.25861418D3*TI) TMP = EXP(-1.D0*ALOGT -8.55468335D3*TI) RF(156) = 1.5D18 * TMP RF(157) = 1.87D17 * TMP RF(158) = EXP(3.02300002D1 -2.01286667D2*TI) RF(159) = EXP(3.05213929D1 -4.52895001D2*TI) RF(160) = EXP(-2.84796532D1 +7.6D0*ALOGT +1.77635484D3*TI) RF(161) = EXP(3.83630605D1 -1.39D0*ALOGT -5.10764918D2*TI) RF(162) = EXP(2.97104627D1 +4.4D-1*ALOGT -4.36641103D4*TI) RF(163) = EXP(2.74566677D1 -1.94996459D3*TI) RF(164) = EXP(2.87941719D1 -4.29747034D2*TI) RF(165) = 1.D13 RF(166) = 3.37D13 RF(168) = EXP(3.61482143D1 -8.72074485D3*TI) RF(169) = EXP(2.28027074D1 +5.D-1*ALOGT +8.83145252D2*TI) RF(170) = EXP(2.83090547D1 +4.3D-1*ALOGT +1.86190167D2*TI) RF(173) = EXP(3.29293385D1 -5.52984796D3*TI) RF(174) = EXP(2.49457104D1 +2.5D-1*ALOGT +4.70507584D2*TI) RF(175) = EXP(2.64369986D1 +2.9D-1*ALOGT -5.53538334D0*TI) RF(176) = EXP(1.41059389D1 +1.61D0*ALOGT +1.932352D2*TI) RF(177) = EXP(2.69105027D1 +4.22D-1*ALOGT +8.83145252D2*TI) RF(178) = 1.5D14 RF(179) = 1.81D10 RF(180) = 2.35D10 RF(181) = 2.2D13 RF(182) = 1.1D13 RF(183) = 1.2D13 RF(184) = 3.01D13 ! ! ! thermal data ! ! TLOG = LOG(T) TI = 1.0D0/T TN(1) = TLOG - 1.0 TN(2) = T TN(3) = TN(2)*T TN(4) = TN(3)*T TN(5) = TN(4)*T ! IF (T .GT. 1.D3) THEN ! SMH(1) = -3.20502331D+00 + 9.50158922D+02*TI & + 3.33727920D+00*TN(1) - 2.47012365D-05*TN(2) & + 8.32427963D-08*TN(3) - 1.49638662D-11*TN(4) & + 1.00127688D-15*TN(5) SMH(2) = -4.46682914D-01 - 2.54736599D+04*TI & + 2.50000001D+00*TN(1) - 1.15421486D-11*TN(2) & + 2.69269913D-15*TN(3) - 3.94596029D-19*TN(4) & + 2.49098679D-23*TN(5) SMH(3) = 4.78433864D+00 - 2.92175791D+04*TI & + 2.56942078D+00*TN(1) - 4.29870569D-05*TN(2) & + 6.99140982D-09*TN(3) - 8.34814992D-13*TN(4) & + 6.14168455D-17*TN(5) SMH(4) = 5.45323129D+00 + 1.08845772D+03*TI & + 3.28253784D+00*TN(1) + 7.41543770D-04*TN(2) & - 1.26327778D-07*TN(3) + 1.74558796D-11*TN(4) & - 1.08358897D-15*TN(5) SMH(5) = 4.47669610D+00 - 3.85865700D+03*TI & + 3.09288767D+00*TN(1) + 2.74214858D-04*TN(2) & + 2.10842047D-08*TN(3) - 7.32884630D-12*TN(4) & + 5.87061880D-16*TN(5) SMH(6) = 4.96677010D+00 + 3.00042971D+04*TI & + 3.03399249D+00*TN(1) + 1.08845902D-03*TN(2) & - 2.73454197D-08*TN(3) - 8.08683225D-12*TN(4) & + 8.41004960D-16*TN(5) SMH(7) = 3.78510215D+00 - 1.11856713D+02*TI & + 4.01721090D+00*TN(1) + 1.11991007D-03*TN(2) & - 1.05609692D-07*TN(3) + 9.52053083D-12*TN(4) & - 5.39542675D-16*TN(5) SMH(8) = 2.91615662D+00 + 1.78617877D+04*TI & + 4.16500285D+00*TN(1) + 2.45415847D-03*TN(2) & - 3.16898708D-07*TN(3) + 3.09321655D-11*TN(4) & - 1.43954153D-15*TN(5) SMH(9) = 4.80150373D+00 - 8.54512953D+04*TI & + 2.49266888D+00*TN(1) + 2.39944642D-05*TN(2) & - 1.20722503D-08*TN(3) + 3.11909191D-12*TN(4) & - 2.43638946D-16*TN(5) SMH(10) = 5.48497999D+00 - 7.10124364D+04*TI & + 2.87846473D+00*TN(1) + 4.85456841D-04*TN(2) & + 2.40742758D-08*TN(3) - 1.08906541D-11*TN(4) & + 8.80396915D-16*TN(5) SMH(11) = 6.17119324D+00 - 4.62636040D+04*TI & + 2.87410113D+00*TN(1) + 1.82819646D-03*TN(2) & - 2.34824328D-07*TN(3) + 2.16816291D-11*TN(4) & - 9.38637835D-16*TN(5) SMH(12) = 8.62650169D+00 - 5.09259997D+04*TI & + 2.29203842D+00*TN(1) + 2.32794319D-03*TN(2) & - 3.35319912D-07*TN(3) + 3.48255000D-11*TN(4) & - 1.69858183D-15*TN(5) SMH(13) = 8.48007179D+00 - 1.67755843D+04*TI & + 2.28571772D+00*TN(1) + 3.61995018D-03*TN(2) & - 4.97857247D-07*TN(3) + 4.96403870D-11*TN(4) & - 2.33577197D-15*TN(5) SMH(14) = 1.84373180D+01 + 9.46834459D+03*TI & + 7.48514950D-02*TN(1) + 6.69547335D-03*TN(2) & - 9.55476348D-07*TN(3) + 1.01910446D-10*TN(4) & - 5.09076150D-15*TN(5) SMH(15) = 7.81868772D+00 + 1.41518724D+04*TI & + 2.71518561D+00*TN(1) + 1.03126372D-03*TN(2) & - 1.66470962D-07*TN(3) + 1.91710840D-11*TN(4) & - 1.01823858D-15*TN(5) SMH(16) = 2.27163806D+00 + 4.87591660D+04*TI & + 3.85746029D+00*TN(1) + 2.20718513D-03*TN(2) & - 3.69135673D-07*TN(3) + 4.36241823D-11*TN(4) & - 2.36042082D-15*TN(5) SMH(17) = 9.79834492D+00 - 4.01191815D+03*TI & + 2.77217438D+00*TN(1) + 2.47847763D-03*TN(2) & - 4.14076022D-07*TN(3) + 4.90968148D-11*TN(4) & - 2.66754356D-15*TN(5) SMH(18) = 1.36563230D+01 + 1.39958323D+04*TI & + 1.76069008D+00*TN(1) + 4.60000041D-03*TN(2) & - 7.37098022D-07*TN(3) + 8.38676767D-11*TN(4) & - 4.41927820D-15*TN(5) SMH(19) = 5.81043215D+00 + 3.24250627D+03*TI & + 3.69266569D+00*TN(1) + 4.32288399D-03*TN(2) & - 6.25168533D-07*TN(3) + 6.56028863D-11*TN(4) & - 3.24277101D-15*TN(5) SMH(20) = 2.92957500D+00 - 1.27832520D+02*TI & + 3.77079900D+00*TN(1) + 3.93574850D-03*TN(2) & - 4.42730667D-07*TN(3) + 3.28702583D-11*TN(4) & - 1.05630800D-15*TN(5) SMH(21) = 1.45023623D+01 + 2.53748747D+04*TI & + 1.78970791D+00*TN(1) + 7.04691460D-03*TN(2) & - 1.06083472D-06*TN(3) + 1.15142571D-10*TN(4) & - 5.85301100D-15*TN(5) SMH(22) = -1.23028121D+00 - 2.59359992D+04*TI & + 4.14756964D+00*TN(1) + 2.98083332D-03*TN(2) & - 3.95491420D-07*TN(3) + 3.89510143D-11*TN(4) & - 1.80617607D-15*TN(5) SMH(23) = 7.78732378D+00 - 3.46128739D+04*TI & + 3.01672400D+00*TN(1) + 5.16511460D-03*TN(2) & - 7.80137248D-07*TN(3) + 8.48027400D-11*TN(4) & - 4.31303520D-15*TN(5) SMH(24) = 1.03053693D+01 - 4.93988614D+03*TI & + 2.03611116D+00*TN(1) + 7.32270755D-03*TN(2) & - 1.11846319D-06*TN(3) + 1.22685769D-10*TN(4) & - 6.28530305D-15*TN(5) SMH(25) = 1.34624343D+01 - 1.28575200D+04*TI & + 1.95465642D+00*TN(1) + 8.69863610D-03*TN(2) & - 1.33034445D-06*TN(3) + 1.46014741D-10*TN(4) & - 7.48207880D-15*TN(5) SMH(26) = 1.51156107D+01 + 1.14263932D+04*TI & + 1.07188150D+00*TN(1) + 1.08426339D-02*TN(2) & - 1.67093445D-06*TN(3) + 1.84510001D-10*TN(4) & - 9.50014450D-15*TN(5) SMH(27) = -3.93025950D+00 - 1.93272150D+04*TI & + 5.62820580D+00*TN(1) + 2.04267005D-03*TN(2) & - 2.65575783D-07*TN(3) + 2.38550433D-11*TN(4) & - 9.70391600D-16*TN(5) SMH(28) = 6.32247205D-01 + 7.55105311D+03*TI & + 4.51129732D+00*TN(1) + 4.50179872D-03*TN(2) & - 6.94899392D-07*TN(3) + 7.69454902D-11*TN(4) & - 3.97419100D-15*TN(5) SMH(29) = -5.04525100D+00 - 4.90321800D+02*TI & + 5.97567000D+00*TN(1) + 4.06529550D-03*TN(2) & - 4.57270667D-07*TN(3) + 3.39192000D-11*TN(4) & - 1.08800850D-15*TN(5) ! ELSE ! SMH(1) = 6.83010238D-01 + 9.17935173D+02*TI & + 2.34433112D+00*TN(1) + 3.99026037D-03*TN(2) & - 3.24635850D-06*TN(3) + 1.67976745D-09*TN(4) & - 3.68805881D-13*TN(5) SMH(2) = -4.46682853D-01 - 2.54736599D+04*TI & + 2.50000000D+00*TN(1) + 3.52666409D-13*TN(2) & - 3.32653273D-16*TN(3) + 1.91734693D-19*TN(4) & - 4.63866166D-23*TN(5) SMH(3) = 2.05193346D+00 - 2.91222592D+04*TI & + 3.16826710D+00*TN(1) - 1.63965942D-03*TN(2) & + 1.10717733D-06*TN(3) - 5.10672187D-10*TN(4) & + 1.05632986D-13*TN(5) SMH(4) = 3.65767573D+00 + 1.06394356D+03*TI & + 3.78245636D+00*TN(1) - 1.49836708D-03*TN(2) & + 1.64121700D-06*TN(3) - 8.06774591D-10*TN(4) & + 1.62186419D-13*TN(5) SMH(5) = -1.03925458D-01 - 3.61508056D+03*TI & + 3.99201543D+00*TN(1) - 1.20065876D-03*TN(2) & + 7.69656402D-07*TN(3) - 3.23427778D-10*TN(4) & + 6.82057350D-14*TN(5) SMH(6) = -8.49032208D-01 + 3.02937267D+04*TI & + 4.19864056D+00*TN(1) - 1.01821705D-03*TN(2) & + 1.08673369D-06*TN(3) - 4.57330885D-10*TN(4) & + 8.85989085D-14*TN(5) SMH(7) = 3.71666245D+00 - 2.94808040D+02*TI & + 4.30179801D+00*TN(1) - 2.37456025D-03*TN(2) & + 3.52638152D-06*TN(3) - 2.02303245D-09*TN(4) & + 4.64612562D-13*TN(5) SMH(8) = 3.43505074D+00 + 1.77025821D+04*TI & + 4.27611269D+00*TN(1) - 2.71411208D-04*TN(2) & + 2.78892835D-06*TN(3) - 1.79809011D-09*TN(4) & + 4.31227182D-13*TN(5) SMH(9) = 4.53130848D+00 - 8.54438832D+04*TI & + 2.55423955D+00*TN(1) - 1.60768862D-04*TN(2) & + 1.22298708D-07*TN(3) - 6.10195741D-11*TN(4) & + 1.33260723D-14*TN(5) SMH(10) = 2.08401108D+00 - 7.07972934D+04*TI & + 3.48981665D+00*TN(1) + 1.61917771D-04*TN(2) & - 2.81498442D-07*TN(3) + 2.63514439D-10*TN(4) & - 7.03045335D-14*TN(5) SMH(11) = 1.56253185D+00 - 4.60040401D+04*TI & + 3.76267867D+00*TN(1) + 4.84436072D-04*TN(2) & + 4.65816402D-07*TN(3) - 3.20909294D-10*TN(4) & + 8.43708595D-14*TN(5) SMH(12) = -7.69118967D-01 - 5.04968163D+04*TI & + 4.19860411D+00*TN(1) - 1.18330710D-03*TN(2) & + 1.37216037D-06*TN(3) - 5.57346651D-10*TN(4) & + 9.71573685D-14*TN(5) SMH(13) = 1.60456433D+00 - 1.64449988D+04*TI & + 3.67359040D+00*TN(1) + 1.00547588D-03*TN(2) & + 9.55036427D-07*TN(3) - 5.72597854D-10*TN(4) & + 1.27192867D-13*TN(5) SMH(14) = -4.64130376D+00 + 1.02466476D+04*TI & + 5.14987613D+00*TN(1) - 6.83548940D-03*TN(2) & + 8.19667665D-06*TN(3) - 4.03952522D-09*TN(4) & + 8.33469780D-13*TN(5) SMH(15) = 3.50840928D+00 + 1.43440860D+04*TI & + 3.57953347D+00*TN(1) - 3.05176840D-04*TN(2) & + 1.69469055D-07*TN(3) + 7.55838237D-11*TN(4) & - 4.52212249D-14*TN(5) SMH(16) = 9.90105222D+00 + 4.83719697D+04*TI & + 2.35677352D+00*TN(1) + 4.49229839D-03*TN(2) & - 1.18726045D-06*TN(3) + 2.04932518D-10*TN(4) & - 7.18497740D-15*TN(5) SMH(17) = 3.39437243D+00 - 3.83956496D+03*TI & + 4.22118584D+00*TN(1) - 1.62196266D-03*TN(2) & + 2.29665743D-06*TN(3) - 1.10953411D-09*TN(4) & + 2.16884433D-13*TN(5) SMH(18) = 6.02812900D-01 + 1.43089567D+04*TI & + 4.79372315D+00*TN(1) - 4.95416685D-03*TN(2) & + 6.22033347D-06*TN(3) - 3.16071051D-09*TN(4) & + 6.58863260D-13*TN(5) SMH(19) = 5.47302243D+00 + 3.19391367D+03*TI & + 3.86388918D+00*TN(1) + 2.79836152D-03*TN(2) & + 9.88786318D-07*TN(3) - 8.71100100D-10*TN(4) & + 2.18483639D-13*TN(5) SMH(20) = 1.31521770D+01 - 9.78601100D+02*TI & + 2.10620400D+00*TN(1) + 3.60829750D-03*TN(2) & + 8.89745333D-07*TN(3) - 6.14803000D-10*TN(4) & + 1.03780500D-13*TN(5) SMH(21) = -1.50409823D+00 + 2.56427656D+04*TI & + 5.71539582D+00*TN(1) - 7.61545645D-03*TN(2) & + 1.08740193D-05*TN(3) - 5.92339074D-09*TN(4) & + 1.30676349D-12*TN(5) SMH(22) = 1.39397051D+01 - 2.64289807D+04*TI & + 8.08681094D-01*TN(1) + 1.16807815D-02*TN(2) & - 5.91953025D-06*TN(3) + 2.33460364D-09*TN(4) & - 4.25036487D-13*TN(5) SMH(23) = 8.51054025D+00 - 3.48598468D+04*TI & + 3.21246645D+00*TN(1) + 7.57395810D-04*TN(2) & + 4.32015687D-06*TN(3) - 2.98048206D-09*TN(4) & + 7.35754365D-13*TN(5) SMH(24) = 4.09733096D+00 - 5.08977593D+03*TI & + 3.95920148D+00*TN(1) - 3.78526124D-03*TN(2) & + 9.51650487D-06*TN(3) - 5.76323961D-09*TN(4) & + 1.34942187D-12*TN(5) SMH(25) = 4.70720924D+00 - 1.28416265D+04*TI & + 4.30646568D+00*TN(1) - 2.09329446D-03*TN(2) & + 8.28571345D-06*TN(3) - 4.99272172D-09*TN(4) & + 1.15254502D-12*TN(5) SMH(26) = 2.66682316D+00 + 1.15222055D+04*TI & + 4.29142492D+00*TN(1) - 2.75077135D-03*TN(2) & + 9.99063813D-06*TN(3) - 5.90388571D-09*TN(4) & + 1.34342886D-12*TN(5) SMH(27) = 1.24904170D+01 - 2.00594490D+04*TI & + 2.25172140D+00*TN(1) + 8.82751050D-03*TN(2) & - 3.95485017D-06*TN(3) + 1.43964658D-09*TN(4) & - 2.53324055D-13*TN(5) SMH(28) = 1.22156480D+01 + 7.04291804D+03*TI & + 2.13583630D+00*TN(1) + 9.05943605D-03*TN(2) & - 2.89912457D-06*TN(3) + 7.78664640D-10*TN(4) & - 1.00728807D-13*TN(5) SMH(29) = 9.55829000D+00 - 1.52147660D+03*TI & + 3.40906200D+00*TN(1) + 5.36928700D-03*TN(2) & + 3.15248667D-07*TN(3) - 5.96548583D-10*TN(4) & + 1.43369250D-13*TN(5) ENDIF ! CALL RDSMH (T, SMH) ! ! equilibrium constants ! DO N = 1, 29 EG(N) = EXP(SMH(N)) ENDDO ! PFAC = PATM / (RU*T) PFAC2 = PFAC*PFAC PFAC3 = PFAC2*PFAC ! EQK(1)=EG(4)/EG(3)/EG(3)/PFAC EQK(2)=EG(5)/EG(2)/EG(3)/PFAC EQK(3)=EG(2)*EG(5)/EG(1)/EG(3) EQK(4)=EG(4)*EG(5)/EG(3)/EG(7) EQK(5)=EG(5)*EG(7)/EG(3)/EG(8) EQK(6)=EG(2)*EG(15)/EG(3)/EG(10) EQK(7)=EG(2)*EG(17)/EG(3)/EG(11) EQK(8)=EG(1)*EG(15)/EG(3)/EG(12) EQK(9)=EG(2)*EG(17)/EG(3)/EG(12) EQK(10)=EG(2)*EG(18)/EG(3)/EG(13) EQK(11)=EG(5)*EG(13)/EG(3)/EG(14) EQK(12)=EG(16)/EG(3)/EG(15)/PFAC EQK(13)=EG(5)*EG(15)/EG(3)/EG(17) EQK(14)=EG(2)*EG(16)/EG(3)/EG(17) EQK(15)=EG(5)*EG(17)/EG(3)/EG(18) EQK(16)=EG(5)*EG(18)/EG(3)/EG(19) EQK(17)=EG(5)*EG(18)/EG(3)/EG(20) EQK(18)=EG(5)*EG(19)/EG(3)/EG(21) EQK(19)=EG(5)*EG(20)/EG(3)/EG(21) EQK(20)=EG(2)*EG(27)/EG(3)/EG(22) EQK(21)=EG(11)*EG(15)/EG(3)/EG(22) EQK(22)=EG(2)*EG(28)/EG(3)/EG(23) EQK(23)=EG(13)*EG(17)/EG(3)/EG(24) EQK(24)=EG(13)*EG(18)/EG(3)/EG(25) EQK(25)=EG(5)*EG(25)/EG(3)/EG(26) EQK(26)=EG(2)*EG(15)*EG(15)/EG(3)/EG(27)*PFAC EQK(27)=EG(5)*EG(27)/EG(3)/EG(28) EQK(28)=EG(11)*EG(16)/EG(3)/EG(28) EQK(29)=EG(3)*EG(16)/EG(4)/EG(15) EQK(30)=EG(7)*EG(17)/EG(4)/EG(18) EQK(31)=EG(7)/EG(2)/EG(4)/PFAC EQK(32)=EQK(31) EQK(33)=EQK(31) EQK(34)=EQK(31) EQK(35)=EG(3)*EG(5)/EG(2)/EG(4) EQK(36)=EG(1)/EG(2)/EG(2)/PFAC EQK(37)=EQK(36) EQK(38)=EQK(36) EQK(39)=EQK(36) EQK(40)=EG(6)/EG(2)/EG(5)/PFAC EQK(41)=EG(3)*EG(6)/EG(2)/EG(7) EQK(42)=EG(1)*EG(4)/EG(2)/EG(7) EQK(43)=EG(5)*EG(5)/EG(2)/EG(7) EQK(44)=EG(1)*EG(7)/EG(2)/EG(8) EQK(45)=EG(5)*EG(6)/EG(2)/EG(8) EQK(46)=EG(1)*EG(9)/EG(2)/EG(10) EQK(47)=EG(13)/EG(2)/EG(11)/PFAC EQK(48)=EG(1)*EG(10)/EG(2)/EG(12) EQK(49)=EG(14)/EG(2)/EG(13)/PFAC EQK(50)=EG(1)*EG(13)/EG(2)/EG(14) EQK(51)=EG(18)/EG(2)/EG(17)/PFAC EQK(52)=EG(1)*EG(15)/EG(2)/EG(17) EQK(53)=EG(19)/EG(2)/EG(18)/PFAC EQK(54)=EG(20)/EG(2)/EG(18)/PFAC EQK(55)=EG(1)*EG(17)/EG(2)/EG(18) EQK(56)=EG(21)/EG(2)/EG(19)/PFAC EQK(57)=EG(1)*EG(18)/EG(2)/EG(19) EQK(58)=EG(5)*EG(13)/EG(2)/EG(19) EQK(59)=EG(6)*EG(12)/EG(2)/EG(19) EQK(60)=EG(21)/EG(2)/EG(20)/PFAC EQK(61)=EG(19)/EG(20) EQK(62)=EG(1)*EG(18)/EG(2)/EG(20) EQK(63)=EG(5)*EG(13)/EG(2)/EG(20) EQK(64)=EG(6)*EG(12)/EG(2)/EG(20) EQK(65)=EG(1)*EG(19)/EG(2)/EG(21) EQK(66)=EG(1)*EG(20)/EG(2)/EG(21) EQK(67)=EG(23)/EG(2)/EG(22)/PFAC EQK(68)=EG(24)/EG(2)/EG(23)/PFAC EQK(69)=EG(1)*EG(22)/EG(2)/EG(23) EQK(70)=EG(25)/EG(2)/EG(24)/PFAC EQK(71)=EG(1)*EG(23)/EG(2)/EG(24) EQK(72)=EG(26)/EG(2)/EG(25)/PFAC EQK(73)=EG(1)*EG(24)/EG(2)/EG(25) EQK(74)=EG(1)*EG(25)/EG(2)/EG(26) EQK(75)=EG(12)*EG(15)/EG(2)/EG(27) EQK(76)=EG(1)*EG(27)/EG(2)/EG(28) EQK(77)=EG(13)*EG(15)/EG(2)/EG(28) EQK(78)=EG(18)/EG(1)/EG(15)/PFAC EQK(79)=EG(2)*EG(6)/EG(1)/EG(5) EQK(80)=EG(8)/EG(5)/EG(5)/PFAC EQK(81)=EG(3)*EG(6)/EG(5)/EG(5) EQK(82)=EG(4)*EG(6)/EG(5)/EG(7) EQK(168)=EQK(82) EQK(83)=EG(6)*EG(7)/EG(5)/EG(8) EQK(84)=EQK(83) EQK(85)=EG(2)*EG(15)/EG(5)/EG(9) EQK(86)=EG(2)*EG(17)/EG(5)/EG(10) EQK(87)=EG(2)*EG(18)/EG(5)/EG(11) EQK(88)=EG(6)*EG(10)/EG(5)/EG(11) EQK(89)=EG(2)*EG(18)/EG(5)/EG(12) EQK(90)=EG(21)/EG(5)/EG(13)/PFAC EQK(91)=EG(6)*EG(11)/EG(5)/EG(13) EQK(92)=EG(6)*EG(12)/EG(5)/EG(13) EQK(93)=EG(6)*EG(13)/EG(5)/EG(14) EQK(94)=EG(2)*EG(16)/EG(5)/EG(15) EQK(95)=EG(6)*EG(15)/EG(5)/EG(17) EQK(96)=EG(6)*EG(17)/EG(5)/EG(18) EQK(97)=EG(6)*EG(18)/EG(5)/EG(19) EQK(98)=EG(6)*EG(18)/EG(5)/EG(20) EQK(99)=EG(6)*EG(19)/EG(5)/EG(21) EQK(100)=EG(6)*EG(20)/EG(5)/EG(21) EQK(101)=EG(2)*EG(28)/EG(5)/EG(22) EQK(102)=EG(13)*EG(15)/EG(5)/EG(22) EQK(103)=EG(6)*EG(22)/EG(5)/EG(23) EQK(104)=EG(6)*EG(23)/EG(5)/EG(24) EQK(105)=EG(6)*EG(25)/EG(5)/EG(26) EQK(106)=EG(6)*EG(27)/EG(5)/EG(28) EQK(107)=EG(4)*EG(8)/EG(7)/EG(7) EQK(108)=EQK(107) EQK(109)=EG(5)*EG(18)/EG(7)/EG(11) EQK(110)=EG(4)*EG(14)/EG(7)/EG(13) EQK(111)=EG(5)*EG(20)/EG(7)/EG(13) EQK(112)=EG(5)*EG(16)/EG(7)/EG(15) EQK(113)=EG(8)*EG(17)/EG(7)/EG(18) EQK(114)=EG(3)*EG(15)/EG(4)/EG(9) EQK(115)=EG(2)*EG(22)/EG(9)/EG(13) EQK(116)=EG(3)*EG(17)/EG(4)/EG(10) EQK(117)=EG(2)*EG(11)/EG(1)/EG(10) EQK(118)=EG(2)*EG(18)/EG(6)/EG(10) EQK(119)=EG(2)*EG(22)/EG(10)/EG(11) EQK(120)=EG(2)*EG(23)/EG(10)/EG(13) EQK(121)=EG(2)*EG(24)/EG(10)/EG(14) EQK(122)=EG(27)/EG(10)/EG(15)/PFAC EQK(123)=EG(15)*EG(17)/EG(10)/EG(16) EQK(124)=EG(2)*EG(28)/EG(10)/EG(18) EQK(125)=EG(15)*EG(22)/EG(10)/EG(27) EQK(127)=EG(2)*EG(13)/EG(1)/EG(11) EQK(128)=EG(1)*EG(22)/EG(11)/EG(11) EQK(129)=EG(2)*EG(24)/EG(11)/EG(13) EQK(130)=EG(13)*EG(13)/EG(11)/EG(14) EQK(131)=EG(28)/EG(11)/EG(15)/PFAC EQK(132)=EG(15)*EG(23)/EG(11)/EG(27) EQK(133)=EG(11)/EG(12) EQK(138)=EQK(133) EQK(141)=EQK(133) EQK(142)=EQK(133) EQK(134)=EG(2)*EG(5)*EG(15)/EG(4)/EG(12)*PFAC EQK(135)=EG(6)*EG(15)/EG(4)/EG(12) EQK(136)=EG(2)*EG(13)/EG(1)/EG(12) EQK(137)=EG(21)/EG(6)/EG(12)/PFAC EQK(139)=EG(2)*EG(24)/EG(12)/EG(13) EQK(140)=EG(13)*EG(13)/EG(12)/EG(14) EQK(143)=EG(15)*EG(18)/EG(12)/EG(16) EQK(144)=EG(13)*EG(25)/EG(12)/EG(26) EQK(145)=EG(3)*EG(20)/EG(4)/EG(13) EQK(146)=EG(5)*EG(18)/EG(4)/EG(13) EQK(147)=EG(7)*EG(14)/EG(8)/EG(13) EQK(148)=EG(26)/EG(13)/EG(13)/PFAC EQK(149)=EG(2)*EG(25)/EG(13)/EG(13) EQK(150)=EG(14)*EG(15)/EG(13)/EG(17) EQK(151)=EG(14)*EG(17)/EG(13)/EG(18) EQK(152)=EG(14)*EG(19)/EG(13)/EG(21) EQK(153)=EG(14)*EG(20)/EG(13)/EG(21) EQK(154)=EG(14)*EG(23)/EG(13)/EG(24) EQK(155)=EG(14)*EG(25)/EG(13)/EG(26) EQK(156)=EG(2)*EG(15)/EG(17)*PFAC EQK(157)=EQK(156) EQK(158)=EG(7)*EG(15)/EG(4)/EG(17) EQK(159)=EG(7)*EG(18)/EG(4)/EG(19) EQK(160)=EG(7)*EG(18)/EG(4)/EG(20) EQK(161)=EG(17)*EG(18)/EG(4)/EG(23) EQK(162)=EG(1)*EG(22)/EG(24)*PFAC EQK(163)=EG(7)*EG(24)/EG(4)/EG(25) EQK(164)=EG(5)*EG(15)*EG(15)/EG(4)/EG(27)*PFAC EQK(165)=EG(15)*EG(15)*EG(22)/EG(27)/EG(27)*PFAC EQK(167)=EG(2)*EG(29)/EG(3)/EG(24) EQK(170)=EG(13)/EG(1)/EG(10)/PFAC EQK(172)=EG(3)*EG(18)/EG(4)/EG(11) EQK(175)=EG(3)*EG(29)/EG(4)/EG(23) EQK(176)=EG(7)*EG(22)/EG(4)/EG(23) EQK(177)=EG(29)/EG(2)/EG(28)/PFAC EQK(181)=EG(13)*EG(17)/EG(2)/EG(29) EQK(182)=EG(1)*EG(28)/EG(2)/EG(29) EQK(183)=EG(6)*EG(28)/EG(5)/EG(29) EQK(184)=EG(17)*EG(19)/EG(5)/EG(29) ! ! ! ! Compute reverse reaction rates ! ! PARAMETER (SMALL = 1.D-200) ! RB(1) = RF(1) / MAX(EQK(1),SMALL) RB(2) = RF(2) / MAX(EQK(2),SMALL) RB(3) = RF(3) / MAX(EQK(3),SMALL) RB(4) = RF(4) / MAX(EQK(4),SMALL) RB(5) = RF(5) / MAX(EQK(5),SMALL) RB(6) = RF(6) / MAX(EQK(6),SMALL) RB(7) = RF(7) / MAX(EQK(7),SMALL) RB(8) = RF(8) / MAX(EQK(8),SMALL) RB(9) = RF(9) / MAX(EQK(9),SMALL) RB(10) = RF(10) / MAX(EQK(10),SMALL) RB(11) = RF(11) / MAX(EQK(11),SMALL) RB(12) = RF(12) / MAX(EQK(12),SMALL) RB(13) = RF(13) / MAX(EQK(13),SMALL) RB(14) = RF(14) / MAX(EQK(14),SMALL) RB(15) = RF(15) / MAX(EQK(15),SMALL) RB(16) = RF(16) / MAX(EQK(16),SMALL) RB(17) = RF(17) / MAX(EQK(17),SMALL) RB(18) = RF(18) / MAX(EQK(18),SMALL) RB(19) = RF(19) / MAX(EQK(19),SMALL) RB(20) = RF(20) / MAX(EQK(20),SMALL) RB(21) = RF(21) / MAX(EQK(21),SMALL) RB(22) = RF(22) / MAX(EQK(22),SMALL) RB(23) = RF(23) / MAX(EQK(23),SMALL) RB(24) = RF(24) / MAX(EQK(24),SMALL) RB(25) = RF(25) / MAX(EQK(25),SMALL) RB(26) = RF(26) / MAX(EQK(26),SMALL) RB(27) = RF(27) / MAX(EQK(27),SMALL) RB(28) = RF(28) / MAX(EQK(28),SMALL) RB(29) = RF(29) / MAX(EQK(29),SMALL) RB(30) = RF(30) / MAX(EQK(30),SMALL) RB(31) = RF(31) / MAX(EQK(31),SMALL) RB(32) = RF(32) / MAX(EQK(32),SMALL) RB(33) = RF(33) / MAX(EQK(33),SMALL) RB(34) = RF(34) / MAX(EQK(34),SMALL) RB(35) = RF(35) / MAX(EQK(35),SMALL) RB(36) = RF(36) / MAX(EQK(36),SMALL) RB(37) = RF(37) / MAX(EQK(37),SMALL) RB(38) = RF(38) / MAX(EQK(38),SMALL) RB(39) = RF(39) / MAX(EQK(39),SMALL) RB(40) = RF(40) / MAX(EQK(40),SMALL) RB(41) = RF(41) / MAX(EQK(41),SMALL) RB(42) = RF(42) / MAX(EQK(42),SMALL) RB(43) = RF(43) / MAX(EQK(43),SMALL) RB(44) = RF(44) / MAX(EQK(44),SMALL) RB(45) = RF(45) / MAX(EQK(45),SMALL) RB(46) = RF(46) / MAX(EQK(46),SMALL) RB(47) = RF(47) / MAX(EQK(47),SMALL) RB(48) = RF(48) / MAX(EQK(48),SMALL) RB(49) = RF(49) / MAX(EQK(49),SMALL) RB(50) = RF(50) / MAX(EQK(50),SMALL) RB(51) = RF(51) / MAX(EQK(51),SMALL) RB(52) = RF(52) / MAX(EQK(52),SMALL) RB(53) = RF(53) / MAX(EQK(53),SMALL) RB(54) = RF(54) / MAX(EQK(54),SMALL) RB(55) = RF(55) / MAX(EQK(55),SMALL) RB(56) = RF(56) / MAX(EQK(56),SMALL) RB(57) = RF(57) / MAX(EQK(57),SMALL) RB(58) = RF(58) / MAX(EQK(58),SMALL) RB(59) = RF(59) / MAX(EQK(59),SMALL) RB(60) = RF(60) / MAX(EQK(60),SMALL) RB(61) = RF(61) / MAX(EQK(61),SMALL) RB(62) = RF(62) / MAX(EQK(62),SMALL) RB(63) = RF(63) / MAX(EQK(63),SMALL) RB(64) = RF(64) / MAX(EQK(64),SMALL) RB(65) = RF(65) / MAX(EQK(65),SMALL) RB(66) = RF(66) / MAX(EQK(66),SMALL) RB(67) = RF(67) / MAX(EQK(67),SMALL) RB(68) = RF(68) / MAX(EQK(68),SMALL) RB(69) = RF(69) / MAX(EQK(69),SMALL) RB(70) = RF(70) / MAX(EQK(70),SMALL) RB(71) = RF(71) / MAX(EQK(71),SMALL) RB(72) = RF(72) / MAX(EQK(72),SMALL) RB(73) = RF(73) / MAX(EQK(73),SMALL) RB(74) = RF(74) / MAX(EQK(74),SMALL) RB(75) = RF(75) / MAX(EQK(75),SMALL) RB(76) = RF(76) / MAX(EQK(76),SMALL) RB(77) = RF(77) / MAX(EQK(77),SMALL) RB(78) = RF(78) / MAX(EQK(78),SMALL) RB(79) = RF(79) / MAX(EQK(79),SMALL) RB(80) = RF(80) / MAX(EQK(80),SMALL) RB(81) = RF(81) / MAX(EQK(81),SMALL) RB(82) = RF(82) / MAX(EQK(82),SMALL) RB(83) = RF(83) / MAX(EQK(83),SMALL) RB(84) = RF(84) / MAX(EQK(84),SMALL) RB(85) = RF(85) / MAX(EQK(85),SMALL) RB(86) = RF(86) / MAX(EQK(86),SMALL) RB(87) = RF(87) / MAX(EQK(87),SMALL) RB(88) = RF(88) / MAX(EQK(88),SMALL) RB(89) = RF(89) / MAX(EQK(89),SMALL) RB(90) = RF(90) / MAX(EQK(90),SMALL) RB(91) = RF(91) / MAX(EQK(91),SMALL) RB(92) = RF(92) / MAX(EQK(92),SMALL) RB(93) = RF(93) / MAX(EQK(93),SMALL) RB(94) = RF(94) / MAX(EQK(94),SMALL) RB(95) = RF(95) / MAX(EQK(95),SMALL) RB(96) = RF(96) / MAX(EQK(96),SMALL) RB(97) = RF(97) / MAX(EQK(97),SMALL) RB(98) = RF(98) / MAX(EQK(98),SMALL) RB(99) = RF(99) / MAX(EQK(99),SMALL) RB(100) = RF(100) / MAX(EQK(100),SMALL) RB(101) = RF(101) / MAX(EQK(101),SMALL) RB(102) = RF(102) / MAX(EQK(102),SMALL) RB(103) = RF(103) / MAX(EQK(103),SMALL) RB(104) = RF(104) / MAX(EQK(104),SMALL) RB(105) = RF(105) / MAX(EQK(105),SMALL) RB(106) = RF(106) / MAX(EQK(106),SMALL) RB(107) = RF(107) / MAX(EQK(107),SMALL) RB(108) = RF(108) / MAX(EQK(108),SMALL) RB(109) = RF(109) / MAX(EQK(109),SMALL) RB(110) = RF(110) / MAX(EQK(110),SMALL) RB(111) = RF(111) / MAX(EQK(111),SMALL) RB(112) = RF(112) / MAX(EQK(112),SMALL) RB(113) = RF(113) / MAX(EQK(113),SMALL) RB(114) = RF(114) / MAX(EQK(114),SMALL) RB(115) = RF(115) / MAX(EQK(115),SMALL) RB(116) = RF(116) / MAX(EQK(116),SMALL) RB(117) = RF(117) / MAX(EQK(117),SMALL) RB(118) = RF(118) / MAX(EQK(118),SMALL) RB(119) = RF(119) / MAX(EQK(119),SMALL) RB(120) = RF(120) / MAX(EQK(120),SMALL) RB(121) = RF(121) / MAX(EQK(121),SMALL) RB(122) = RF(122) / MAX(EQK(122),SMALL) RB(123) = RF(123) / MAX(EQK(123),SMALL) RB(124) = RF(124) / MAX(EQK(124),SMALL) RB(125) = RF(125) / MAX(EQK(125),SMALL) RB(126) = 0.0 RB(127) = RF(127) / MAX(EQK(127),SMALL) RB(128) = RF(128) / MAX(EQK(128),SMALL) RB(129) = RF(129) / MAX(EQK(129),SMALL) RB(130) = RF(130) / MAX(EQK(130),SMALL) RB(131) = RF(131) / MAX(EQK(131),SMALL) RB(132) = RF(132) / MAX(EQK(132),SMALL) RB(133) = RF(133) / MAX(EQK(133),SMALL) RB(134) = RF(134) / MAX(EQK(134),SMALL) RB(135) = RF(135) / MAX(EQK(135),SMALL) RB(136) = RF(136) / MAX(EQK(136),SMALL) RB(137) = RF(137) / MAX(EQK(137),SMALL) RB(138) = RF(138) / MAX(EQK(138),SMALL) RB(139) = RF(139) / MAX(EQK(139),SMALL) RB(140) = RF(140) / MAX(EQK(140),SMALL) RB(141) = RF(141) / MAX(EQK(141),SMALL) RB(142) = RF(142) / MAX(EQK(142),SMALL) RB(143) = RF(143) / MAX(EQK(143),SMALL) RB(144) = RF(144) / MAX(EQK(144),SMALL) RB(145) = RF(145) / MAX(EQK(145),SMALL) RB(146) = RF(146) / MAX(EQK(146),SMALL) RB(147) = RF(147) / MAX(EQK(147),SMALL) RB(148) = RF(148) / MAX(EQK(148),SMALL) RB(149) = RF(149) / MAX(EQK(149),SMALL) RB(150) = RF(150) / MAX(EQK(150),SMALL) RB(151) = RF(151) / MAX(EQK(151),SMALL) RB(152) = RF(152) / MAX(EQK(152),SMALL) RB(153) = RF(153) / MAX(EQK(153),SMALL) RB(154) = RF(154) / MAX(EQK(154),SMALL) RB(155) = RF(155) / MAX(EQK(155),SMALL) RB(156) = RF(156) / MAX(EQK(156),SMALL) RB(157) = RF(157) / MAX(EQK(157),SMALL) RB(158) = RF(158) / MAX(EQK(158),SMALL) RB(159) = RF(159) / MAX(EQK(159),SMALL) RB(160) = RF(160) / MAX(EQK(160),SMALL) RB(161) = RF(161) / MAX(EQK(161),SMALL) RB(162) = RF(162) / MAX(EQK(162),SMALL) RB(163) = RF(163) / MAX(EQK(163),SMALL) RB(164) = RF(164) / MAX(EQK(164),SMALL) RB(165) = RF(165) / MAX(EQK(165),SMALL) RB(166) = 0.0 RB(167) = RF(167) / MAX(EQK(167),SMALL) RB(168) = RF(168) / MAX(EQK(168),SMALL) RB(169) = 0.0 RB(170) = RF(170) / MAX(EQK(170),SMALL) RB(171) = 0.0 RB(172) = RF(172) / MAX(EQK(172),SMALL) RB(173) = 0.0 RB(174) = 0.0 RB(175) = RF(175) / MAX(EQK(175),SMALL) RB(176) = RF(176) / MAX(EQK(176),SMALL) RB(177) = RF(177) / MAX(EQK(177),SMALL) RB(178) = 0.0 RB(179) = 0.0 RB(180) = 0.0 RB(181) = RF(181) / MAX(EQK(181),SMALL) RB(182) = RF(182) / MAX(EQK(182),SMALL) RB(183) = RF(183) / MAX(EQK(183),SMALL) RB(184) = RF(184) / MAX(EQK(184),SMALL) ! ! ! rates at low pressure limit ! RKLOW(1) = EXP(3.40312786D1 -1.50965D3/T) RKLOW(2) = EXP(5.99064331D1 -2.76D0*ALOGT -8.05146668D2/T) RKLOW(3) = EXP(7.69484824D1 -4.76D0*ALOGT -1.22784867D3/T) RKLOW(4) = EXP(5.61662604D1 -2.57D0*ALOGT -2.13867084D2/T) RKLOW(5) = EXP(7.39217399D1 -4.82D0*ALOGT -3.28600484D3/T) RKLOW(6) = EXP(6.98660102D1 -4.8D0*ALOGT -2.79788467D3/T) RKLOW(7) = EXP(7.28526099D1 -4.65D0*ALOGT -2.55634067D3/T) RKLOW(8) = EXP(9.59450043D1 -7.44D0*ALOGT -7.08529068D3/T) RKLOW(9) = EXP(9.34384048D1 -7.27D0*ALOGT -3.63322434D3/T) RKLOW(10) = EXP(6.9414025D1 -3.86D0*ALOGT -1.67067934D3/T) RKLOW(11) = EXP(9.61977483D1 -7.62D0*ALOGT -3.50742017D3/T) RKLOW(12) = EXP(9.50941235D1 -7.08D0*ALOGT -3.36400342D3/T) RKLOW(13) = EXP(6.37931383D1 -3.42D0*ALOGT -4.24463259D4/T) RKLOW(14) = EXP(4.22794408D1 -9.D-1*ALOGT +8.55468335D2/T) RKLOW(15) = EXP(8.42793577D1 -5.92D0*ALOGT -1.58010034D3/T) RKLOW(16) = EXP(6.54619238D1 -3.74D0*ALOGT -9.74227469D2/T) RKLOW(17) = EXP(7.69748493D1 -5.11D0*ALOGT -3.57032226D3/T) RKLOW(18) = EXP(8.81295053D1 -6.36D0*ALOGT -2.536212D3/T) RKLOW(19) = EXP(9.56297642D1 -7.03D0*ALOGT -1.38988444D3/T) RKLOW(20) = EXP(1.17889265D2 -9.3D0*ALOGT -4.92145901D4/T) RKLOW(21) = EXP(5.91374013D1 -2.8D0*ALOGT -2.96897834D2/T) RKLOW(22) = EXP(9.67205025D1 -7.63D0*ALOGT -1.93939704D3/T) ! ! END ! ! ! ----------------------------------------------------------------------! ! ! ! ! third-body concentrations ! ! ! SUBROUTINE RATX (T, C, RF, RB, RKLOW) ! IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! PARAMETER (SMALL = 1.D-200) ! DIMENSION C(*), RF(*), RB(*), RKLOW(*) ! ALOGT = LOG(T) CTOT = 0.0 DO K = 1, 19 CTOT = CTOT + C(K) ENDDO ! CTB(1) = CTOT + 1.4D0*C(1) + 1.44D1*C(6) + C(10) + 7.5D-1*C(11) & + 2.6D0*C(12) + 2.D0*C(17) CTB(2) = CTOT + C(1) + 5.D0*C(6) + C(10) + 5.D-1*C(11) + C(12) & + 2.D0*C(17) CTB(47) = CTB(2) CTB(51) = CTB(2) CTB(53) = CTB(2) CTB(54) = CTB(2) CTB(56) = CTB(2) CTB(60) = CTB(2) CTB(67) = CTB(2) CTB(68) = CTB(2) CTB(70) = CTB(2) CTB(72) = CTB(2) CTB(78) = CTB(2) CTB(80) = CTB(2) CTB(90) = CTB(2) CTB(122) = CTB(2) CTB(131) = CTB(2) CTB(137) = CTB(2) CTB(148) = CTB(2) CTB(162) = CTB(2) CTB(170) = CTB(2) CTB(177) = CTB(2) CTB(12) = CTOT + C(1) + 5.D0*C(4) + 5.D0*C(6) + C(10) & + 5.D-1*C(11) + 2.5D0*C(12) + 2.D0*C(17) CTB(31) = CTOT - C(4) - C(6) - 2.5D-1*C(11) + 5.D-1*C(12) & + 5.D-1*C(17) - C(19) CTB(36) = CTOT - C(1) - C(6) + C(10) - C(12) + 2.D0*C(17) CTB(40) = CTOT - 2.7D-1*C(1) + 2.65D0*C(6) + C(10) + 2.D0*C(17) CTB(49) = CTOT + C(1) + 5.D0*C(6) + 2.D0*C(10) + 5.D-1*C(11) & + C(12) + 2.D0*C(17) CTB(157) = CTOT + C(1) - C(6) + C(10) + 5.D-1*C(11) + C(12) & + 2.D0*C(17) ! ! ! fall-off reactions ! ! PR = RKLOW(1) * CTB(12) / RF(12) PCOR = PR / (1.0 + PR) RF(12) = RF(12) * PCOR RB(12) = RB(12) * PCOR ! PR = RKLOW(2) * CTB(47) / RF(47) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 4.38D-1*EXP(-T/9.1D1) + 5.62D-1*EXP(-T/5.836D3)& + EXP(-8.552D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(47) = RF(47) * PCOR RB(47) = RB(47) * PCOR ! PR = RKLOW(3) * CTB(49) / RF(49) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.17D-1*EXP(-T/7.4D1) + 7.83D-1*EXP(-T/2.941D3)& + EXP(-6.964D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(49) = RF(49) * PCOR RB(49) = RB(49) * PCOR ! PR = RKLOW(4) * CTB(51) / RF(51) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.176D-1*EXP(-T/2.71D2) + 7.824D-1*EXP(-T/2.755D3)& + EXP(-6.57D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(51) = RF(51) * PCOR RB(51) = RB(51) * PCOR PR = RKLOW(5) * CTB(53) / RF(53) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.813D-1*EXP(-T/1.03D2) + 7.187D-1*EXP(-T/1.291D3)& + EXP(-4.16D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(53) = RF(53) * PCOR RB(53) = RB(53) * PCOR PR = RKLOW(6) * CTB(54) / RF(54) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.42D-1*EXP(-T/9.4D1) + 7.58D-1*EXP(-T/1.555D3)& + EXP(-4.2D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(54) = RF(54) * PCOR RB(54) = RB(54) * PCOR PR = RKLOW(7) * CTB(56) / RF(56) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 4.D-1*EXP(-T/1.D2) + 6.D-1*EXP(-T/9.D4)& + EXP(-1.D4/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(56) = RF(56) * PCOR RB(56) = RB(56) * PCOR PR = RKLOW(8) * CTB(60) / RF(60) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 3.D-1*EXP(-T/1.D2) + 7.D-1*EXP(-T/9.D4)& + EXP(-1.D4/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(60) = RF(60) * PCOR RB(60) = RB(60) * PCOR PR = RKLOW(9) * CTB(67) / RF(67) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.493D-1*EXP(-T/9.85D1) + 7.507D-1*EXP(-T/1.302D3)& + EXP(-4.167D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(67) = RF(67) * PCOR RB(67) = RB(67) * PCOR PR = RKLOW(10) * CTB(68) / RF(68) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.18D-1*EXP(-T/2.075D2) + 7.82D-1*EXP(-T/2.663D3)& + EXP(-6.095D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(68) = RF(68) * PCOR RB(68) = RB(68) * PCOR PR = RKLOW(11) * CTB(70) / RF(70) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.47D-2*EXP(-T/2.1D2) + 9.753D-1*EXP(-T/9.84D2)& + EXP(-4.374D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(70) = RF(70) * PCOR RB(70) = RB(70) * PCOR PR = RKLOW(12) * CTB(72) / RF(72) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 1.578D-1*EXP(-T/1.25D2) + 8.422D-1*EXP(-T/2.219D3)& + EXP(-6.882D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(72) = RF(72) * PCOR RB(72) = RB(72) * PCOR PR = RKLOW(13) * CTB(78) / RF(78) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 6.8D-2*EXP(-T/1.97D2) + 9.32D-1*EXP(-T/1.54D3)& + EXP(-1.03D4/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(78) = RF(78) * PCOR RB(78) = RB(78) * PCOR PR = RKLOW(14) * CTB(80) / RF(80) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.654D-1*EXP(-T/9.4D1) + 7.346D-1*EXP(-T/1.756D3)& + EXP(-5.182D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(80) = RF(80) * PCOR RB(80) = RB(80) * PCOR PR = RKLOW(15) * CTB(90) / RF(90) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 5.88D-1*EXP(-T/1.95D2) + 4.12D-1*EXP(-T/5.9D3)& + EXP(-6.394D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(90) = RF(90) * PCOR RB(90) = RB(90) * PCOR PR = RKLOW(16) * CTB(122) / RF(122) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 4.243D-1*EXP(-T/2.37D2) + 5.757D-1*EXP(-T/1.652D3)& + EXP(-5.069D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(122) = RF(122) * PCOR RB(122) = RB(122) * PCOR PR = RKLOW(17) * CTB(131) / RF(131) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 4.093D-1*EXP(-T/2.75D2) + 5.907D-1*EXP(-T/1.226D3)& + EXP(-5.185D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(131) = RF(131) * PCOR RB(131) = RB(131) * PCOR PR = RKLOW(18) * CTB(137) / RF(137) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 3.973D-1*EXP(-T/2.08D2) + 6.027D-1*EXP(-T/3.922D3)& + EXP(-1.018D4/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(137) = RF(137) * PCOR RB(137) = RB(137) * PCOR PR = RKLOW(19) * CTB(148) / RF(148) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 3.81D-1*EXP(-T/7.32D1) + 6.19D-1*EXP(-T/1.18D3)& + EXP(-9.999D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(148) = RF(148) * PCOR RB(148) = RB(148) * PCOR PR = RKLOW(20) * CTB(162) / RF(162) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 2.655D-1*EXP(-T/1.8D2) + 7.345D-1*EXP(-T/1.035D3)& + EXP(-5.417D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(162) = RF(162) * PCOR RB(162) = RB(162) * PCOR PR = RKLOW(21) * CTB(170) / RF(170) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 4.22D-1*EXP(-T/1.22D2) + 5.78D-1*EXP(-T/2.535D3)& + EXP(-9.365D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(170) = RF(170) * PCOR RB(170) = RB(170) * PCOR PR = RKLOW(22) * CTB(177) / RF(177) PCOR = PR / (1.0 + PR) PRLOG = LOG10(MAX(PR,SMALL)) FCENT = 5.35D-1*EXP(-T/2.01D2) + 4.65D-1*EXP(-T/1.773D3)& + EXP(-5.333D3/T) FCLOG = LOG10(MAX(FCENT,SMALL)) XN = 0.75 - 1.27*FCLOG CPRLOG= PRLOG - (0.4 + 0.67*FCLOG) FLOG = FCLOG/(1.0 + (CPRLOG/(XN-0.14*CPRLOG))**2) FC = 10.0**FLOG PCOR = FC * PCOR RF(177) = RF(177) * PCOR RB(177) = RB(177) * PCOR RF(1) = RF(1)*CTB(1)*C(3)*C(3) RF(2) = RF(2)*CTB(2)*C(3)*C(2) RF(3) = RF(3)*C(3)*C(1) RF(4) = RF(4)*C(3)*C(7) RF(5) = RF(5)*C(3)*C(8) RF(6) = RF(6)*C(3) RF(7) = RF(7)*C(3) RF(8) = RF(8)*C(3) RF(9) = RF(9)*C(3) RF(10) = RF(10)*C(3)*C(9) RF(11) = RF(11)*C(3)*C(10) RF(12) = RF(12)*C(3)*C(11) RF(13) = RF(13)*C(3) RF(14) = RF(14)*C(3) RF(15) = RF(15)*C(3)*C(13) RF(16) = RF(16)*C(3) RF(17) = RF(17)*C(3) RF(18) = RF(18)*C(3)*C(14) RF(19) = RF(19)*C(3)*C(14) RF(20) = RF(20)*C(3)*C(15) RF(21) = RF(21)*C(3)*C(15) RF(22) = RF(22)*C(3) RF(23) = RF(23)*C(3)*C(16) RF(24) = RF(24)*C(3) RF(25) = RF(25)*C(3)*C(17) RF(26) = RF(26)*C(3) RF(27) = RF(27)*C(3)*C(18) RF(28) = RF(28)*C(3)*C(18) RF(29) = RF(29)*C(4)*C(11) RF(30) = RF(30)*C(4)*C(13) RF(31) = RF(31)*CTB(31)*C(2)*C(4) RF(32) = RF(32)*C(2)*C(4)*C(4) RF(33) = RF(33)*C(2)*C(4)*C(6) RF(34) = RF(34)*C(2)*C(4)*C(19) RF(35) = RF(35)*C(2)*C(4) RF(36) = RF(36)*CTB(36)*C(2)*C(2) RF(37) = RF(37)*C(2)*C(2)*C(1) RF(38) = RF(38)*C(2)*C(2)*C(6) RF(39) = RF(39)*C(2)*C(2)*C(12) RF(40) = RF(40)*CTB(40)*C(2)*C(5) RF(41) = RF(41)*C(2)*C(7) RF(42) = RF(42)*C(2)*C(7) RF(43) = RF(43)*C(2)*C(7) RF(44) = RF(44)*C(2)*C(8) RF(45) = RF(45)*C(2)*C(8) RF(46) = RF(46)*C(2) RF(47) = RF(47)*C(2) RF(48) = RF(48)*C(2) RF(49) = RF(49)*C(2)*C(9) RF(50) = RF(50)*C(2)*C(10) RF(51) = RF(51)*C(2) RF(52) = RF(52)*C(2) RF(53) = RF(53)*C(2)*C(13) RF(54) = RF(54)*C(2)*C(13) RF(55) = RF(55)*C(2)*C(13) RF(56) = RF(56)*C(2) RF(57) = RF(57)*C(2) RF(58) = RF(58)*C(2) RF(59) = RF(59)*C(2) RF(60) = RF(60)*C(2) RF(61) = RF(61)*C(2) RF(62) = RF(62)*C(2) RF(63) = RF(63)*C(2) RF(64) = RF(64)*C(2) RF(65) = RF(65)*C(2)*C(14) RF(66) = RF(66)*C(2)*C(14) RF(67) = RF(67)*C(2)*C(15) RF(68) = RF(68)*C(2) RF(69) = RF(69)*C(2) RF(70) = RF(70)*C(2)*C(16) RF(71) = RF(71)*C(2)*C(16) RF(72) = RF(72)*C(2) RF(73) = RF(73)*C(2) RF(74) = RF(74)*C(2)*C(17) RF(75) = RF(75)*C(2) RF(76) = RF(76)*C(2)*C(18) RF(77) = RF(77)*C(2)*C(18) RF(78) = RF(78)*C(1)*C(11) RF(79) = RF(79)*C(5)*C(1) RF(80) = RF(80)*C(5)*C(5) RF(81) = RF(81)*C(5)*C(5) RF(82) = RF(82)*C(5)*C(7) RF(83) = RF(83)*C(5)*C(8) RF(84) = RF(84)*C(5)*C(8) RF(85) = RF(85)*C(5) RF(86) = RF(86)*C(5) RF(87) = RF(87)*C(5) RF(88) = RF(88)*C(5) RF(89) = RF(89)*C(5) RF(90) = RF(90)*C(5)*C(9) RF(91) = RF(91)*C(5)*C(9) RF(92) = RF(92)*C(5)*C(9) RF(93) = RF(93)*C(5)*C(10) RF(94) = RF(94)*C(5)*C(11) RF(95) = RF(95)*C(5) RF(96) = RF(96)*C(5)*C(13) RF(97) = RF(97)*C(5) RF(98) = RF(98)*C(5) RF(99) = RF(99)*C(5)*C(14) RF(100) = RF(100)*C(5)*C(14) RF(101) = RF(101)*C(5)*C(15) RF(102) = RF(102)*C(5)*C(15) RF(103) = RF(103)*C(5) RF(104) = RF(104)*C(5)*C(16) RF(105) = RF(105)*C(5)*C(17) RF(106) = RF(106)*C(5)*C(18) RF(107) = RF(107)*C(7)*C(7) RF(108) = RF(108)*C(7)*C(7) RF(109) = RF(109)*C(7) RF(110) = RF(110)*C(7)*C(9) RF(111) = RF(111)*C(7)*C(9) RF(112) = RF(112)*C(7)*C(11) RF(113) = RF(113)*C(7)*C(13) RF(114) = RF(114)*C(4) RF(115) = RF(115)*C(9) RF(116) = RF(116)*C(4) RF(117) = RF(117)*C(1) RF(118) = RF(118)*C(6) RF(120) = RF(120)*C(9) RF(121) = RF(121)*C(10) RF(122) = RF(122)*C(11) RF(123) = RF(123)*C(12) RF(124) = RF(124)*C(13) RF(126) = RF(126)*C(4) RF(127) = RF(127)*C(1) RF(129) = RF(129)*C(9) RF(130) = RF(130)*C(10) RF(131) = RF(131)*C(11) RF(133) = RF(133)*C(19) RF(134) = RF(134)*C(4) RF(135) = RF(135)*C(4) RF(136) = RF(136)*C(1) RF(137) = RF(137)*C(6) RF(138) = RF(138)*C(6) RF(139) = RF(139)*C(9) RF(140) = RF(140)*C(10) RF(141) = RF(141)*C(11) RF(142) = RF(142)*C(12) RF(143) = RF(143)*C(12) RF(144) = RF(144)*C(17) RF(145) = RF(145)*C(9)*C(4) RF(146) = RF(146)*C(9)*C(4) RF(147) = RF(147)*C(9)*C(8) RF(148) = RF(148)*C(9)*C(9) RF(149) = RF(149)*C(9)*C(9) RF(150) = RF(150)*C(9) RF(151) = RF(151)*C(9)*C(13) RF(152) = RF(152)*C(9)*C(14) RF(153) = RF(153)*C(9)*C(14) RF(154) = RF(154)*C(9)*C(16) RF(155) = RF(155)*C(9)*C(17) RF(156) = RF(156)*C(6) RF(157) = RF(157)*CTB(157) RF(158) = RF(158)*C(4) RF(159) = RF(159)*C(4) RF(160) = RF(160)*C(4) RF(161) = RF(161)*C(4) RF(162) = RF(162)*C(16) RF(163) = RF(163)*C(4) RF(164) = RF(164)*C(4) RF(166) = RF(166)*C(3)*C(9) RF(167) = RF(167)*C(3)*C(16) RF(168) = RF(168)*C(5)*C(7) RF(169) = RF(169)*C(5)*C(9) RF(170) = RF(170)*C(1) RF(171) = RF(171)*C(4) RF(172) = RF(172)*C(4) RF(174) = RF(174)*C(6) RF(175) = RF(175)*C(4) RF(176) = RF(176)*C(4) RF(177) = RF(177)*C(2)*C(18) RF(178) = RF(178)*C(3) RF(179) = RF(179)*C(4) RF(180) = RF(180)*C(4) RF(181) = RF(181)*C(2) RF(182) = RF(182)*C(2) RF(183) = RF(183)*C(5) RF(184) = RF(184)*C(5) RB(1) = RB(1)*CTB(1)*C(4) RB(2) = RB(2)*CTB(2)*C(5) RB(3) = RB(3)*C(2)*C(5) RB(4) = RB(4)*C(5)*C(4) RB(5) = RB(5)*C(5)*C(7) RB(6) = RB(6)*C(2)*C(11) RB(7) = RB(7)*C(2) RB(8) = RB(8)*C(1)*C(11) RB(9) = RB(9)*C(2) RB(10) = RB(10)*C(2)*C(13) RB(11) = RB(11)*C(5)*C(9) RB(12) = RB(12)*C(12) RB(13) = RB(13)*C(5)*C(11) RB(14) = RB(14)*C(2)*C(12) RB(15) = RB(15)*C(5) RB(16) = RB(16)*C(5)*C(13) RB(17) = RB(17)*C(5)*C(13) RB(18) = RB(18)*C(5) RB(19) = RB(19)*C(5) RB(20) = RB(20)*C(2) RB(21) = RB(21)*C(11) RB(22) = RB(22)*C(2)*C(18) RB(23) = RB(23)*C(9) RB(24) = RB(24)*C(9)*C(13) RB(25) = RB(25)*C(5) RB(26) = RB(26)*C(2)*C(11)*C(11) RB(27) = RB(27)*C(5) RB(28) = RB(28)*C(12) RB(29) = RB(29)*C(3)*C(12) RB(30) = RB(30)*C(7) RB(31) = RB(31)*CTB(31)*C(7) RB(32) = RB(32)*C(7)*C(4) RB(33) = RB(33)*C(7)*C(6) RB(34) = RB(34)*C(7)*C(19) RB(35) = RB(35)*C(3)*C(5) RB(36) = RB(36)*CTB(36)*C(1) RB(37) = RB(37)*C(1)*C(1) RB(38) = RB(38)*C(1)*C(6) RB(39) = RB(39)*C(1)*C(12) RB(40) = RB(40)*CTB(40)*C(6) RB(41) = RB(41)*C(3)*C(6) RB(42) = RB(42)*C(4)*C(1) RB(43) = RB(43)*C(5)*C(5) RB(44) = RB(44)*C(7)*C(1) RB(45) = RB(45)*C(5)*C(6) RB(46) = RB(46)*C(1) RB(47) = RB(47)*C(9) RB(48) = RB(48)*C(1) RB(49) = RB(49)*C(10) RB(50) = RB(50)*C(9)*C(1) RB(51) = RB(51)*C(13) RB(52) = RB(52)*C(1)*C(11) RB(55) = RB(55)*C(1) RB(56) = RB(56)*C(14) RB(57) = RB(57)*C(1)*C(13) RB(58) = RB(58)*C(5)*C(9) RB(59) = RB(59)*C(6) RB(60) = RB(60)*C(14) RB(61) = RB(61)*C(2) RB(62) = RB(62)*C(1)*C(13) RB(63) = RB(63)*C(5)*C(9) RB(64) = RB(64)*C(6) RB(65) = RB(65)*C(1) RB(66) = RB(66)*C(1) RB(68) = RB(68)*C(16) RB(69) = RB(69)*C(1)*C(15) RB(71) = RB(71)*C(1) RB(72) = RB(72)*C(17) RB(73) = RB(73)*C(1)*C(16) RB(74) = RB(74)*C(1) RB(75) = RB(75)*C(11) RB(76) = RB(76)*C(1) RB(77) = RB(77)*C(9)*C(11) RB(78) = RB(78)*C(13) RB(79) = RB(79)*C(2)*C(6) RB(80) = RB(80)*C(8) RB(81) = RB(81)*C(3)*C(6) RB(82) = RB(82)*C(4)*C(6) RB(83) = RB(83)*C(7)*C(6) RB(84) = RB(84)*C(7)*C(6) RB(85) = RB(85)*C(2)*C(11) RB(86) = RB(86)*C(2) RB(87) = RB(87)*C(2)*C(13) RB(88) = RB(88)*C(6) RB(89) = RB(89)*C(2)*C(13) RB(90) = RB(90)*C(14) RB(91) = RB(91)*C(6) RB(92) = RB(92)*C(6) RB(93) = RB(93)*C(9)*C(6) RB(94) = RB(94)*C(2)*C(12) RB(95) = RB(95)*C(6)*C(11) RB(96) = RB(96)*C(6) RB(97) = RB(97)*C(6)*C(13) RB(98) = RB(98)*C(6)*C(13) RB(99) = RB(99)*C(6) RB(100) = RB(100)*C(6) RB(101) = RB(101)*C(2)*C(18) RB(102) = RB(102)*C(9)*C(11) RB(103) = RB(103)*C(6)*C(15) RB(104) = RB(104)*C(6) RB(105) = RB(105)*C(6) RB(106) = RB(106)*C(6) RB(107) = RB(107)*C(4)*C(8) RB(108) = RB(108)*C(4)*C(8) RB(109) = RB(109)*C(5)*C(13) RB(110) = RB(110)*C(4)*C(10) RB(111) = RB(111)*C(5) RB(112) = RB(112)*C(5)*C(12) RB(113) = RB(113)*C(8) RB(114) = RB(114)*C(3)*C(11) RB(115) = RB(115)*C(2)*C(15) RB(116) = RB(116)*C(3) RB(117) = RB(117)*C(2) RB(118) = RB(118)*C(2)*C(13) RB(119) = RB(119)*C(2)*C(15) RB(120) = RB(120)*C(2) RB(121) = RB(121)*C(2)*C(16) RB(123) = RB(123)*C(11) RB(124) = RB(124)*C(2)*C(18) RB(125) = RB(125)*C(11)*C(15) RB(127) = RB(127)*C(2)*C(9) RB(128) = RB(128)*C(1)*C(15) RB(129) = RB(129)*C(2)*C(16) RB(130) = RB(130)*C(9)*C(9) RB(131) = RB(131)*C(18) RB(132) = RB(132)*C(11) RB(133) = RB(133)*C(19) RB(134) = RB(134)*C(2)*C(5)*C(11) RB(135) = RB(135)*C(11)*C(6) RB(136) = RB(136)*C(9)*C(2) RB(137) = RB(137)*C(14) RB(138) = RB(138)*C(6) RB(139) = RB(139)*C(2)*C(16) RB(140) = RB(140)*C(9)*C(9) RB(141) = RB(141)*C(11) RB(142) = RB(142)*C(12) RB(143) = RB(143)*C(11)*C(13) RB(144) = RB(144)*C(9) RB(145) = RB(145)*C(3) RB(146) = RB(146)*C(5)*C(13) RB(147) = RB(147)*C(7)*C(10) RB(148) = RB(148)*C(17) RB(149) = RB(149)*C(2) RB(150) = RB(150)*C(10)*C(11) RB(151) = RB(151)*C(10) RB(152) = RB(152)*C(10) RB(153) = RB(153)*C(10) RB(154) = RB(154)*C(10) RB(155) = RB(155)*C(10) RB(156) = RB(156)*C(2)*C(11)*C(6) RB(157) = RB(157)*CTB(157)*C(2)*C(11) RB(158) = RB(158)*C(7)*C(11) RB(159) = RB(159)*C(7)*C(13) RB(160) = RB(160)*C(7)*C(13) RB(161) = RB(161)*C(13) RB(162) = RB(162)*C(1)*C(15) RB(163) = RB(163)*C(7)*C(16) RB(164) = RB(164)*C(5)*C(11)*C(11) RB(165) = RB(165)*C(11)*C(11)*C(15) RB(167) = RB(167)*C(2) RB(168) = RB(168)*C(4)*C(6) RB(170) = RB(170)*C(9) RB(172) = RB(172)*C(3)*C(13) RB(175) = RB(175)*C(3) RB(176) = RB(176)*C(7)*C(15) RB(181) = RB(181)*C(9) RB(182) = RB(182)*C(18)*C(1) RB(183) = RB(183)*C(6)*C(18) ! ! END ! ! ! ----------------------------------------------------------------------! ! ! ! ! solving QSS species concentration ! ------------------------------------------- ! ! SUBROUTINE QSSA(RF, RB, XQ) ! IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! PARAMETER (SMALL = 1.D-200) ! DIMENSION RF(*), RB(*), XQ(*) ! RF(119) = 0.D0 RF(125) = 0.D0 RF(128) = 0.D0 RF(132) = 0.D0 RF(165) = 0.D0 RF(173) = 0.D0 RB(180) = 0.D0 RB(184) = 0.D0 ! C DEN = +RF( 85) +RF(114) +RF(115) +RB( 46) A1_0 = ( +RB( 85) +RB(114) +RB(115) )/MAX(DEN, SMALL) A1_2 = ( +RF( 46) )/MAX(DEN, SMALL) ! CH DEN = +RF( 6) +RF( 46) +RF( 86) +RF(116) +RF(117) & +RF(118) +RF(120) +RF(121) +RF(122) +RF(123) +RF(124) & +RF(170) +RB( 48) +RB( 88) A2_0 = ( +RB( 6) +RB(118) +RB(119) +RB(121) +RB(124) & +RB(125) +RB(170) )/MAX(DEN, SMALL) A2_1 = ( +RB( 46) )/MAX(DEN, SMALL) A2_3 = ( +RF( 88) +RB(117) )/MAX(DEN, SMALL) A2_4 = ( +RF( 48) )/MAX(DEN, SMALL) A2_5 = ( +RB( 86) +RB(116) +RB(123) )/MAX(DEN, SMALL) A2_8 = ( +RB(120) )/MAX(DEN, SMALL) A2_10 = ( +RB(122) )/MAX(DEN, SMALL) ! CH2 DEN = +RF( 7) +RF( 47) +RF( 87) +RF( 88) +RF(109) & +RF(126) +RF(127) +RF(129) +RF(130) +RF(131) +RF(171) & +RF(172) +RB( 21) +RB( 28) +RB( 91) +RB(117) +RB(133) & +RB(138) +RB(141) +RB(142) +RB(178) A3_0 = ( +RF( 21) +RF( 28) +RB( 47) +RB( 87) +RF( 91) & +RB(109) +RB(119) +RB(126) +RB(127) +RB(128) +RB(128) & +RB(129) +RB(130) +RB(131) +RB(171) +RB(172) +RB(173) & +RB(173) )/MAX(DEN, SMALL) A3_2 = ( +RB( 88) +RF(117) )/MAX(DEN, SMALL) A3_4 = ( +RF(133) +RF(138) +RF(141) +RF(142) )/MAX(DEN, SMALL) A3_5 = ( +RB( 7) )/MAX(DEN, SMALL) A3_8 = ( +RB(132) )/MAX(DEN, SMALL) A3_11 = ( +RF(178) )/MAX(DEN, SMALL) ! CH2(S) DEN = +RF( 8) +RF( 9) +RF( 48) +RF( 89) +RF(133) & +RF(134) +RF(135) +RF(136) +RF(137) +RF(138) +RF(139) & +RF(140) +RF(141) +RF(142) +RF(143) +RF(144) +RF(174) & +RB( 59) +RB( 64) +RB( 75) +RB( 92) A4_0 = ( +RB( 8) +RB( 89) +RF( 92) +RB(134) +RB(135) & +RB(136) +RB(137) +RB(139) +RB(140) +RB(143) +RB(174) )& /MAX(DEN, SMALL) A4_2 = ( +RB( 48) )/MAX(DEN, SMALL) A4_3 = ( +RB(133) +RB(138) +RB(141) +RB(142) )/MAX(DEN, SMALL) A4_5 = ( +RB( 9) )/MAX(DEN, SMALL) A4_6 = ( +RF( 59) )/MAX(DEN, SMALL) A4_7 = ( +RF( 64) )/MAX(DEN, SMALL) A4_9 = ( +RB(144) )/MAX(DEN, SMALL) A4_10 = ( +RF( 75) )/MAX(DEN, SMALL) ! HCO DEN = +RF( 13) +RF( 14) +RF( 51) +RF( 52) +RF( 95) & +RF(150) +RF(156) +RF(157) +RF(158) +RB( 7) +RB( 9) & +RB( 15) +RB( 23) +RB( 30) +RB( 55) +RB( 86) +RB( 96) & +RB(113) +RB(116) +RB(123) +RB(151) +RB(161) +RB(181) A5_0 = ( +RB( 13) +RB( 14) +RF( 15) +RF( 23) +RF( 30) & +RB( 51) +RB( 52) +RF( 55) +RB( 95) +RF( 96) +RF(113) & +RB(150) +RF(151) +RB(156) +RB(157) +RB(158) )/MAX(DEN, SMALL) A5_2 = ( +RF( 86) +RF(116) +RF(123) )/MAX(DEN, SMALL) A5_3 = ( +RF( 7) )/MAX(DEN, SMALL) A5_4 = ( +RF( 9) )/MAX(DEN, SMALL) A5_8 = ( +RF(161) )/MAX(DEN, SMALL) A5_11 = ( +RF(180) +RF(180) +RF(181) +RF(184) )/MAX(DEN, SMALL) ! CH2OH DEN = +RF( 16) +RF( 56) +RF( 57) +RF( 58) +RF( 59) & +RF( 97) +RF(159) +RB( 18) +RB( 53) +RB( 61) +RB( 65) & +RB( 99) +RB(152) A6_0 = ( +RB( 16) +RF( 18) +RF( 53) +RB( 56) +RB( 57) & +RB( 58) +RF( 65) +RB( 97) +RF( 99) +RF(152) +RB(159) )& /MAX(DEN, SMALL) A6_4 = ( +RB( 59) )/MAX(DEN, SMALL) A6_7 = ( +RF( 61) )/MAX(DEN, SMALL) A6_11 = ( +RF(184) )/MAX(DEN, SMALL) ! CH3O DEN = +RF( 17) +RF( 60) +RF( 61) +RF( 62) +RF( 63) & +RF( 64) +RF( 98) +RF(160) +RB( 19) +RB( 54) +RB( 66) & +RB(100) +RB(111) +RB(145) +RB(153) A7_0 = ( +RB( 17) +RF( 19) +RF( 54) +RB( 60) +RB( 62) & +RB( 63) +RF( 66) +RB( 98) +RF(100) +RF(111) +RF(145) & +RF(153) +RB(160) )/MAX(DEN, SMALL) A7_4 = ( +RB( 64) )/MAX(DEN, SMALL) A7_6 = ( +RB( 61) )/MAX(DEN, SMALL) ! C2H3 DEN = +RF( 22) +RF( 68) +RF( 69) +RF(103) +RF(161) & +RF(175) +RF(176) +RB( 67) +RB( 71) +RB(104) +RB(120) & +RB(132) +RB(154) A8_0 = ( +RB( 22) +RF( 67) +RB( 68) +RB( 69) +RF( 71) & +RB(103) +RF(104) +RF(154) +RB(176) )/MAX(DEN, SMALL) A8_2 = ( +RF(120) )/MAX(DEN, SMALL) A8_5 = ( +RB(161) )/MAX(DEN, SMALL) A8_11 = ( +RB(175) )/MAX(DEN, SMALL) ! C2H5 DEN = +RF( 24) +RF( 72) +RF( 73) +RF(163) +RB( 25) & +RB( 70) +RB( 74) +RB(105) +RB(144) +RB(149) +RB(155) A9_0 = ( +RB( 24) +RF( 25) +RF( 70) +RB( 72) +RB( 73) & +RF( 74) +RF(105) +RF(149) +RF(155) +RB(163) )/MAX(DEN, SMALL) A9_4 = ( +RF(144) )/MAX(DEN, SMALL) ! HCCO DEN = +RF( 26) +RF( 75) +RF(164) +RB( 20) +RB( 27) & +RB( 76) +RB(106) +RB(122) A10_0 = ( +RF( 20) +RB( 26) +RF( 27) +RF( 76) +RF(106) & +RB(125) +RB(164) +RB(165) +RB(165) )/MAX(DEN, SMALL) A10_2 = ( +RF(122) )/MAX(DEN, SMALL) A10_4 = ( +RB( 75) )/MAX(DEN, SMALL) A10_8 = ( +RB(132) )/MAX(DEN, SMALL) ! CH2CHO DEN = +RF(178) +RF(179) +RF(180) +RF(181) +RF(182) & +RF(183) +RF(184) +RB(167) +RB(175) +RB(177) A11_0 = ( +RF(167) +RF(177) +RB(179) +RB(182) +RB(183) )& /MAX(DEN, SMALL) A11_5 = ( +RB(181) )/MAX(DEN, SMALL) A11_8 = ( +RF(175) )/MAX(DEN, SMALL) ! A2_0 = A2_0 + A2_1*A1_0 DEN = 1 -A2_1*A1_2 A2_0 = A2_0/MAX(DEN, SMALL) A2_4 = A2_4/MAX(DEN, SMALL) A2_5 = A2_5/MAX(DEN, SMALL) A2_3 = A2_3/MAX(DEN, SMALL) A2_10 = A2_10/MAX(DEN, SMALL) A2_8 = A2_8/MAX(DEN, SMALL) A4_0 = A4_0 + A4_9*A9_0 DEN = 1 -A4_9*A9_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A4_5 = A4_5/MAX(DEN, SMALL) A4_3 = A4_3/MAX(DEN, SMALL) A4_6 = A4_6/MAX(DEN, SMALL) A4_10 = A4_10/MAX(DEN, SMALL) A4_7 = A4_7/MAX(DEN, SMALL) A5_0 = A5_0 + A5_11*A11_0 A5_8 = A5_8 + A5_11*A11_8 DEN = 1 -A5_11*A11_5 A5_0 = A5_0/MAX(DEN, SMALL) A5_4 = A5_4/MAX(DEN, SMALL) A5_2 = A5_2/MAX(DEN, SMALL) A5_3 = A5_3/MAX(DEN, SMALL) A5_8 = A5_8/MAX(DEN, SMALL) A3_0 = A3_0 + A3_11*A11_0 A3_5 = A3_5 + A3_11*A11_5 A3_8 = A3_8 + A3_11*A11_8 A6_0 = A6_0 + A6_11*A11_0 A6_5 = A6_11*A11_5 A6_8 = A6_11*A11_8 A8_0 = A8_0 + A8_11*A11_0 A8_5 = A8_5 + A8_11*A11_5 DEN = 1 -A8_11*A11_8 A8_0 = A8_0/MAX(DEN, SMALL) A8_2 = A8_2/MAX(DEN, SMALL) A8_5 = A8_5/MAX(DEN, SMALL) A2_0 = A2_0 + A2_8*A8_0 A2_5 = A2_5 + A2_8*A8_5 DEN = 1 -A2_8*A8_2 A2_0 = A2_0/MAX(DEN, SMALL) A2_4 = A2_4/MAX(DEN, SMALL) A2_5 = A2_5/MAX(DEN, SMALL) A2_3 = A2_3/MAX(DEN, SMALL) A2_10 = A2_10/MAX(DEN, SMALL) A5_0 = A5_0 + A5_8*A8_0 A5_2 = A5_2 + A5_8*A8_2 DEN = 1 -A5_8*A8_5 A5_0 = A5_0/MAX(DEN, SMALL) A5_4 = A5_4/MAX(DEN, SMALL) A5_2 = A5_2/MAX(DEN, SMALL) A5_3 = A5_3/MAX(DEN, SMALL) A3_0 = A3_0 + A3_8*A8_0 A3_2 = A3_2 + A3_8*A8_2 A3_5 = A3_5 + A3_8*A8_5 A6_0 = A6_0 + A6_8*A8_0 A6_2 = A6_8*A8_2 A6_5 = A6_5 + A6_8*A8_5 A10_0 = A10_0 + A10_8*A8_0 A10_2 = A10_2 + A10_8*A8_2 A10_5 = A10_8*A8_5 A4_0 = A4_0 + A4_7*A7_0 A4_6 = A4_6 + A4_7*A7_6 DEN = 1 -A4_7*A7_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A4_5 = A4_5/MAX(DEN, SMALL) A4_3 = A4_3/MAX(DEN, SMALL) A4_6 = A4_6/MAX(DEN, SMALL) A4_10 = A4_10/MAX(DEN, SMALL) A6_0 = A6_0 + A6_7*A7_0 A6_4 = A6_4 + A6_7*A7_4 DEN = 1 -A6_7*A7_6 A6_0 = A6_0/MAX(DEN, SMALL) A6_4 = A6_4/MAX(DEN, SMALL) A6_2 = A6_2/MAX(DEN, SMALL) A6_5 = A6_5/MAX(DEN, SMALL) A4_0 = A4_0 + A4_10*A10_0 A4_2 = A4_2 + A4_10*A10_2 A4_5 = A4_5 + A4_10*A10_5 DEN = 1 -A4_10*A10_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A4_5 = A4_5/MAX(DEN, SMALL) A4_3 = A4_3/MAX(DEN, SMALL) A4_6 = A4_6/MAX(DEN, SMALL) A2_0 = A2_0 + A2_10*A10_0 A2_4 = A2_4 + A2_10*A10_4 A2_5 = A2_5 + A2_10*A10_5 DEN = 1 -A2_10*A10_2 A2_0 = A2_0/MAX(DEN, SMALL) A2_4 = A2_4/MAX(DEN, SMALL) A2_5 = A2_5/MAX(DEN, SMALL) A2_3 = A2_3/MAX(DEN, SMALL) A4_0 = A4_0 + A4_6*A6_0 A4_2 = A4_2 + A4_6*A6_2 A4_5 = A4_5 + A4_6*A6_5 DEN = 1 -A4_6*A6_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A4_5 = A4_5/MAX(DEN, SMALL) A4_3 = A4_3/MAX(DEN, SMALL) A4_0 = A4_0 + A4_3*A3_0 A4_2 = A4_2 + A4_3*A3_2 A4_5 = A4_5 + A4_3*A3_5 DEN = 1 -A4_3*A3_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A4_5 = A4_5/MAX(DEN, SMALL) A2_0 = A2_0 + A2_3*A3_0 A2_4 = A2_4 + A2_3*A3_4 A2_5 = A2_5 + A2_3*A3_5 DEN = 1 -A2_3*A3_2 A2_0 = A2_0/MAX(DEN, SMALL) A2_4 = A2_4/MAX(DEN, SMALL) A2_5 = A2_5/MAX(DEN, SMALL) A5_0 = A5_0 + A5_3*A3_0 A5_4 = A5_4 + A5_3*A3_4 A5_2 = A5_2 + A5_3*A3_2 DEN = 1 -A5_3*A3_5 A5_0 = A5_0/MAX(DEN, SMALL) A5_4 = A5_4/MAX(DEN, SMALL) A5_2 = A5_2/MAX(DEN, SMALL) A4_0 = A4_0 + A4_5*A5_0 A4_2 = A4_2 + A4_5*A5_2 DEN = 1 -A4_5*A5_4 A4_0 = A4_0/MAX(DEN, SMALL) A4_2 = A4_2/MAX(DEN, SMALL) A2_0 = A2_0 + A2_5*A5_0 A2_4 = A2_4 + A2_5*A5_4 DEN = 1 -A2_5*A5_2 A2_0 = A2_0/MAX(DEN, SMALL) A2_4 = A2_4/MAX(DEN, SMALL) A4_0 = A4_0 + A4_2*A2_0 DEN = 1 -A4_2*A2_4 A4_0 = A4_0/MAX(DEN, SMALL) XQ(4) = A4_0 XQ(2) = A2_0 +A2_4*XQ(4) XQ(5) = A5_0 +A5_4*XQ(4) +A5_2*XQ(2) XQ(3) = A3_0 +A3_4*XQ(4) +A3_2*XQ(2) +A3_5*XQ(5) XQ(6) = A6_0 +A6_4*XQ(4) +A6_2*XQ(2) +A6_5*XQ(5) XQ(10) = A10_0 +A10_4*XQ(4) +A10_2*XQ(2) +A10_5*XQ(5) XQ(7) = A7_0 +A7_4*XQ(4) +A7_6*XQ(6) XQ(8) = A8_0 +A8_2*XQ(2) +A8_5*XQ(5) XQ(11) = A11_0 +A11_5*XQ(5) +A11_8*XQ(8) XQ(9) = A9_0 +A9_4*XQ(4) XQ(1) = A1_0 +A1_2*XQ(2) ! ! ! --------------------------------------------- ! ! update rates of reactions involving QSS species ! RF( 6) = RF( 6)*XQ( 2) RF( 7) = RF( 7)*XQ( 3) RB( 7) = RB( 7)*XQ( 5) RF( 8) = RF( 8)*XQ( 4) RF( 9) = RF( 9)*XQ( 4) RB( 9) = RB( 9)*XQ( 5) RF( 13) = RF( 13)*XQ( 5) RF( 14) = RF( 14)*XQ( 5) RB( 15) = RB( 15)*XQ( 5) RF( 16) = RF( 16)*XQ( 6) RF( 17) = RF( 17)*XQ( 7) RB( 18) = RB( 18)*XQ( 6) RB( 19) = RB( 19)*XQ( 7) RB( 20) = RB( 20)*XQ(10) RB( 21) = RB( 21)*XQ( 3) RF( 22) = RF( 22)*XQ( 8) RB( 23) = RB( 23)*XQ( 5) RF( 24) = RF( 24)*XQ( 9) RB( 25) = RB( 25)*XQ( 9) RF( 26) = RF( 26)*XQ(10) RB( 27) = RB( 27)*XQ(10) RB( 28) = RB( 28)*XQ( 3) RB( 30) = RB( 30)*XQ( 5) RF( 46) = RF( 46)*XQ( 2) RB( 46) = RB( 46)*XQ( 1) RF( 47) = RF( 47)*XQ( 3) RF( 48) = RF( 48)*XQ( 4) RB( 48) = RB( 48)*XQ( 2) RF( 51) = RF( 51)*XQ( 5) RF( 52) = RF( 52)*XQ( 5) RB( 53) = RB( 53)*XQ( 6) RB( 54) = RB( 54)*XQ( 7) RB( 55) = RB( 55)*XQ( 5) RF( 56) = RF( 56)*XQ( 6) RF( 57) = RF( 57)*XQ( 6) RF( 58) = RF( 58)*XQ( 6) RF( 59) = RF( 59)*XQ( 6) RB( 59) = RB( 59)*XQ( 4) RF( 60) = RF( 60)*XQ( 7) RF( 61) = RF( 61)*XQ( 7) RB( 61) = RB( 61)*XQ( 6) RF( 62) = RF( 62)*XQ( 7) RF( 63) = RF( 63)*XQ( 7) RF( 64) = RF( 64)*XQ( 7) RB( 64) = RB( 64)*XQ( 4) RB( 65) = RB( 65)*XQ( 6) RB( 66) = RB( 66)*XQ( 7) RB( 67) = RB( 67)*XQ( 8) RF( 68) = RF( 68)*XQ( 8) RF( 69) = RF( 69)*XQ( 8) RB( 70) = RB( 70)*XQ( 9) RB( 71) = RB( 71)*XQ( 8) RF( 72) = RF( 72)*XQ( 9) RF( 73) = RF( 73)*XQ( 9) RB( 74) = RB( 74)*XQ( 9) RF( 75) = RF( 75)*XQ(10) RB( 75) = RB( 75)*XQ( 4) RB( 76) = RB( 76)*XQ(10) RF( 85) = RF( 85)*XQ( 1) RF( 86) = RF( 86)*XQ( 2) RB( 86) = RB( 86)*XQ( 5) RF( 87) = RF( 87)*XQ( 3) RF( 88) = RF( 88)*XQ( 3) RB( 88) = RB( 88)*XQ( 2) RF( 89) = RF( 89)*XQ( 4) RB( 91) = RB( 91)*XQ( 3) RB( 92) = RB( 92)*XQ( 4) RF( 95) = RF( 95)*XQ( 5) RB( 96) = RB( 96)*XQ( 5) RF( 97) = RF( 97)*XQ( 6) RF( 98) = RF( 98)*XQ( 7) RB( 99) = RB( 99)*XQ( 6) RB(100) = RB(100)*XQ( 7) RF(103) = RF(103)*XQ( 8) RB(104) = RB(104)*XQ( 8) RB(105) = RB(105)*XQ( 9) RB(106) = RB(106)*XQ(10) RF(109) = RF(109)*XQ( 3) RB(111) = RB(111)*XQ( 7) RB(113) = RB(113)*XQ( 5) RF(114) = RF(114)*XQ( 1) RF(115) = RF(115)*XQ( 1) RF(116) = RF(116)*XQ( 2) RB(116) = RB(116)*XQ( 5) RF(117) = RF(117)*XQ( 2) RB(117) = RB(117)*XQ( 3) RF(118) = RF(118)*XQ( 2) RF(120) = RF(120)*XQ( 2) RB(120) = RB(120)*XQ( 8) RF(121) = RF(121)*XQ( 2) RF(122) = RF(122)*XQ( 2) RB(122) = RB(122)*XQ(10) RF(123) = RF(123)*XQ( 2) RB(123) = RB(123)*XQ( 5) RF(124) = RF(124)*XQ( 2) RF(126) = RF(126)*XQ( 3) RF(127) = RF(127)*XQ( 3) RF(129) = RF(129)*XQ( 3) RF(130) = RF(130)*XQ( 3) RF(131) = RF(131)*XQ( 3) RB(132) = RB(132)*XQ( 8) RF(133) = RF(133)*XQ( 4) RB(133) = RB(133)*XQ( 3) RF(134) = RF(134)*XQ( 4) RF(135) = RF(135)*XQ( 4) RF(136) = RF(136)*XQ( 4) RF(137) = RF(137)*XQ( 4) RF(138) = RF(138)*XQ( 4) RB(138) = RB(138)*XQ( 3) RF(139) = RF(139)*XQ( 4) RF(140) = RF(140)*XQ( 4) RF(141) = RF(141)*XQ( 4) RB(141) = RB(141)*XQ( 3) RF(142) = RF(142)*XQ( 4) RB(142) = RB(142)*XQ( 3) RF(143) = RF(143)*XQ( 4) RF(144) = RF(144)*XQ( 4) RB(144) = RB(144)*XQ( 9) RB(145) = RB(145)*XQ( 7) RB(149) = RB(149)*XQ( 9) RF(150) = RF(150)*XQ( 5) RB(151) = RB(151)*XQ( 5) RB(152) = RB(152)*XQ( 6) RB(153) = RB(153)*XQ( 7) RB(154) = RB(154)*XQ( 8) RB(155) = RB(155)*XQ( 9) RF(156) = RF(156)*XQ( 5) RF(157) = RF(157)*XQ( 5) RF(158) = RF(158)*XQ( 5) RF(159) = RF(159)*XQ( 6) RF(160) = RF(160)*XQ( 7) RF(161) = RF(161)*XQ( 8) RB(161) = RB(161)*XQ( 5) RF(163) = RF(163)*XQ( 9) RF(164) = RF(164)*XQ(10) RB(167) = RB(167)*XQ(11) RF(170) = RF(170)*XQ( 2) RF(171) = RF(171)*XQ( 3) RF(172) = RF(172)*XQ( 3) RF(174) = RF(174)*XQ( 4) RF(175) = RF(175)*XQ( 8) RB(175) = RB(175)*XQ(11) RF(176) = RF(176)*XQ( 8) RB(177) = RB(177)*XQ(11) RF(178) = RF(178)*XQ(11) RB(178) = RB(178)*XQ( 3) RF(179) = RF(179)*XQ(11) RF(180) = RF(180)*XQ(11) RF(181) = RF(181)*XQ(11) RB(181) = RB(181)*XQ( 5) RF(182) = RF(182)*XQ(11) RF(183) = RF(183)*XQ(11) RF(184) = RF(184)*XQ(11) ! ! END ! ! ! ----------------------------------------------------------------------! ! ! ! ! ! ompute WDOT ! ! SUBROUTINE RDOT(RF, RB, WDOT) ! IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N) ! DIMENSION RF(*), RB(*), WDOT(*), ROP(184) ! DO I = 1, 184 ROP(I) = RF(I) - RB(I) ENDDO ! ! H2 WDOT( 1) = -ROP( 3) +ROP( 8) +ROP( 36) +ROP( 37) & +ROP( 38) +ROP( 39) +ROP( 42) +ROP( 44) & +ROP( 46) +ROP( 48) +ROP( 50) +ROP( 52) & +ROP( 55) +ROP( 57) +ROP( 62) +ROP( 65) & +ROP( 66) +ROP( 69) +ROP( 71) +ROP( 73) & +ROP( 74) +ROP( 76) -ROP( 78) -ROP( 79) & -ROP(117) -ROP(127) +ROP(128) -ROP(136) & +ROP(162) +ROP(166) +ROP(169) -ROP(170) & +ROP(174) +ROP(182) ! H WDOT( 2) = -ROP( 2) +ROP( 3) +ROP( 6) -ROP( 7) & -2*ROP( 8) -ROP( 9) +ROP( 10) +ROP( 14) & -ROP( 17) +ROP( 19) +ROP( 20) +2*ROP( 21) & -ROP( 24) +ROP( 25) +ROP( 26) +2*ROP( 28) & -ROP( 31) -ROP( 32) -ROP( 33) -ROP( 34) & -ROP( 35) -2*ROP( 36) -2*ROP( 37) -2*ROP( 38) & -2*ROP( 39) -ROP( 40) -ROP( 41) -ROP( 42) & -ROP( 43) -ROP( 44) -ROP( 45) -ROP( 46) & -3*ROP( 47) -3*ROP( 48) -ROP( 49) -ROP( 50) & -ROP( 51) -ROP( 52) -ROP( 53) -ROP( 55) & -ROP( 56) -ROP( 57) -ROP( 58) +ROP( 59) & -2*ROP( 60) -ROP( 61) -2*ROP( 62) -2*ROP( 63) & -ROP( 65) -2*ROP( 68) -2*ROP( 69) -2*ROP( 72) & -2*ROP( 73) +ROP( 75) -ROP( 76) -ROP( 77) & +ROP( 79) +ROP( 85) +ROP( 86) -ROP( 87) & -2*ROP( 88) -ROP( 89) +2*ROP( 91) +2*ROP( 92) & +ROP( 94) -ROP( 98) +ROP(100) +ROP(101) & -ROP(103) +ROP(104) +ROP(105) -2*ROP(109) & +ROP(111) +ROP(115) +3*ROP(117) +ROP(118) & -ROP(119) +2*ROP(120) +ROP(121) +ROP(124) & -ROP(126) -ROP(127) -4*ROP(128) -ROP(129) & -2*ROP(130) -2*ROP(131) -ROP(132) -ROP(134) & -2*ROP(135) -ROP(136) -2*ROP(137) -ROP(139) & -2*ROP(140) -2*ROP(143) -ROP(144) +ROP(145) & +2*ROP(149) +ROP(153) +ROP(154) +ROP(155) & +ROP(156) +ROP(157) -ROP(160) -ROP(161) & -ROP(163) +ROP(166) +2*ROP(167) -2*ROP(172) & -2*ROP(173) -2*ROP(174) -ROP(176) +2*ROP(178) & -ROP(179) -ROP(180) -2*ROP(181) -2*ROP(182) & -ROP(183) -ROP(184) ! O WDOT( 3) = -2*ROP( 1) -ROP( 2) -ROP( 3) -ROP( 4) & -ROP( 5) -2*ROP( 6) -ROP( 7) -ROP( 8) & -ROP( 9) -ROP( 10) -ROP( 11) -ROP( 12) & -ROP( 13) -ROP( 14) -ROP( 15) -ROP( 16) & -ROP( 17) -ROP( 18) -ROP( 19) -ROP( 20) & -ROP( 21) -2*ROP( 22) -ROP( 23) -ROP( 24) & -ROP( 25) -ROP( 26) -ROP( 27) -ROP( 28) & +ROP( 29) +ROP( 35) +ROP( 41) +ROP( 48) & +ROP( 67) -ROP( 68) -ROP( 69) +ROP( 71) & +ROP( 81) -ROP( 85) -ROP( 86) +ROP( 88) & -ROP(103) +ROP(104) -ROP(115) -ROP(117) & -ROP(118) -ROP(119) -ROP(121) -ROP(122) & -ROP(123) -ROP(124) -ROP(125) +ROP(132) & +ROP(145) +ROP(154) -ROP(161) -ROP(166) & -ROP(167) -ROP(170) +ROP(172) -ROP(176) & -ROP(178) ! O2 WDOT( 4) = +ROP( 1) +ROP( 4) +2*ROP( 6) +ROP( 8) & +ROP( 13) +ROP( 14) -ROP( 15) +ROP( 16) & -ROP( 18) -ROP( 20) -ROP( 21) +ROP( 22) & -ROP( 23) +ROP( 26) -ROP( 27) -ROP( 28) & -ROP( 29) -2*ROP( 30) -ROP( 31) -ROP( 32) & -ROP( 33) -ROP( 34) -ROP( 35) +ROP( 42) & +ROP( 46) +ROP( 47) -ROP( 48) +ROP( 51) & +ROP( 52) -ROP( 53) -ROP( 55) +ROP( 56) & +ROP( 57) +ROP( 58) -ROP( 61) -ROP( 64) & -ROP( 65) -ROP( 67) +ROP( 68) +ROP( 69) & -ROP( 71) -ROP( 76) +ROP( 82) +ROP( 85) & +ROP( 86) +ROP( 87) -ROP( 88) +ROP( 89) & -ROP( 91) -ROP( 92) +ROP( 95) -ROP( 96) & +ROP( 97) -ROP( 99) +ROP(103) -ROP(104) & -ROP(106) +ROP(107) +ROP(108) +ROP(109) & +ROP(110) -ROP(113) +ROP(115) +ROP(117) & +2*ROP(118) +3*ROP(119) +ROP(120) +2*ROP(121) & +ROP(122) +ROP(123) +2*ROP(124) +3*ROP(125) & +ROP(127) +2*ROP(128) +ROP(129) +ROP(130) & +ROP(131) +ROP(132) +ROP(136) +ROP(137) & +ROP(139) +ROP(140) +ROP(143) +ROP(144) & -ROP(145) -ROP(146) +ROP(150) -ROP(151) & -ROP(152) -ROP(154) +ROP(156) +ROP(157) & -ROP(160) -ROP(161) -ROP(163) +2*ROP(165) & +ROP(168) +2*ROP(170) +2*ROP(173) +ROP(174) & -ROP(178) -ROP(179) -3*ROP(180) -ROP(181) & -2*ROP(184) ! OH WDOT( 5) = +ROP( 2) +ROP( 3) +ROP( 4) +ROP( 5) & +ROP( 11) +ROP( 13) +ROP( 15) +ROP( 16) & +ROP( 17) +ROP( 18) +ROP( 19) +ROP( 20) & +ROP( 25) -ROP( 26) +2*ROP( 27) +ROP( 35) & -ROP( 40) +2*ROP( 43) +ROP( 45) +ROP( 58) & +ROP( 63) -ROP( 75) +ROP( 76) -ROP( 79) & -2*ROP( 80) -2*ROP( 81) -ROP( 82) -ROP( 83) & -ROP( 84) -ROP( 85) -ROP( 86) -ROP( 87) & -ROP( 88) -ROP( 89) -ROP( 90) -ROP( 91) & -ROP( 92) -ROP( 93) -ROP( 94) -ROP( 95) & -ROP( 96) -ROP( 97) -ROP( 98) -ROP( 99) & -ROP(100) -ROP(101) -ROP(102) -ROP(103) & -ROP(104) -ROP(105) +ROP(109) +ROP(111) & +ROP(112) +ROP(122) -ROP(125) +ROP(126) & -ROP(132) +ROP(134) +ROP(146) -2*ROP(165) & -ROP(168) -ROP(169) +ROP(179) +ROP(180) & -ROP(183) -ROP(184) ! H2O WDOT( 6) = +ROP( 40) +ROP( 41) +ROP( 45) +ROP( 59) & +ROP( 64) +ROP( 79) +ROP( 81) +ROP( 82) & +ROP( 83) +ROP( 84) +ROP( 88) +ROP( 91) & +ROP( 92) +ROP( 93) +ROP( 95) +ROP( 96) & +ROP( 97) +ROP( 98) +ROP( 99) +ROP(100) & +ROP(103) +ROP(104) +ROP(105) +ROP(106) & -ROP(118) +ROP(135) -ROP(137) +ROP(168) & -ROP(174) +ROP(183) ! HO2 WDOT( 7) = -ROP( 4) +ROP( 5) -ROP( 6) +ROP( 7) & +ROP( 9) -ROP( 13) -ROP( 14) +ROP( 15) & -ROP( 16) +ROP( 18) +ROP( 23) +2*ROP( 30) & +ROP( 31) +ROP( 32) +ROP( 33) +ROP( 34) & -ROP( 41) -ROP( 42) -ROP( 43) +ROP( 44) & -ROP( 46) +ROP( 48) -ROP( 51) -ROP( 52) & +ROP( 53) +ROP( 55) -ROP( 56) -ROP( 57) & -ROP( 58) -ROP( 59) +ROP( 61) +ROP( 65) & -ROP( 82) +ROP( 83) +ROP( 84) +ROP( 88) & -ROP( 95) +ROP( 96) -ROP( 97) +ROP( 99) & -2*ROP(107) -2*ROP(108) -ROP(109) -ROP(110) & -ROP(111) -ROP(112) -ROP(117) -ROP(118) & -ROP(119) -ROP(120) -ROP(121) -ROP(122) & -ROP(124) -ROP(125) +ROP(147) -ROP(150) & +ROP(151) +ROP(152) -ROP(156) -ROP(157) & +ROP(160) +ROP(161) +ROP(163) -ROP(168) & -ROP(170) +ROP(176) +2*ROP(180) +ROP(181) & +2*ROP(184) ! H2O2 WDOT( 8) = -ROP( 5) -ROP( 44) -ROP( 45) +ROP( 80) & -ROP( 83) -ROP( 84) +ROP(107) +ROP(108) & +ROP(113) -ROP(147) ! CH3 WDOT( 9) = -ROP( 10) +ROP( 11) +ROP( 23) +ROP( 24) & +ROP( 47) -ROP( 49) +ROP( 50) +ROP( 58) & +ROP( 63) +ROP( 77) -ROP( 90) -ROP( 91) & -ROP( 92) +ROP( 93) +ROP(102) -ROP(110) & -ROP(111) -ROP(115) -ROP(120) +ROP(127) & -ROP(129) +2*ROP(130) +ROP(136) -ROP(139) & +2*ROP(140) +ROP(144) -ROP(145) -ROP(146) & -ROP(147) -2*ROP(148) -2*ROP(149) -ROP(150) & -ROP(151) -ROP(152) -ROP(153) -ROP(154) & -ROP(155) -ROP(166) -ROP(169) +ROP(170) & +ROP(181) ! CH4 WDOT(10) = -ROP( 11) +ROP( 49) -ROP( 50) -ROP( 93) & +ROP(110) -ROP(121) -ROP(130) -ROP(140) & +ROP(147) +ROP(150) +ROP(151) +ROP(152) & +ROP(153) +ROP(154) +ROP(155) ! CO WDOT(11) = +ROP( 7) +ROP( 8) +ROP( 9) -ROP( 12) & -ROP( 14) +ROP( 15) +2*ROP( 20) +ROP( 21) & +ROP( 23) +2*ROP( 27) -ROP( 29) +ROP( 30) & +ROP( 48) -ROP( 51) +ROP( 55) -ROP( 75) & +2*ROP( 76) +ROP( 77) -ROP( 78) +ROP( 88) & -ROP( 94) +ROP( 96) +ROP(102) +2*ROP(106) & -ROP(112) +ROP(113) -ROP(115) -ROP(117) & -ROP(118) -ROP(119) -ROP(120) -ROP(121) & +ROP(123) -ROP(124) -2*ROP(125) +ROP(126) & -ROP(131) -ROP(132) +ROP(134) +ROP(135) & +ROP(143) +ROP(151) +ROP(161) -2*ROP(165) & +ROP(166) -ROP(170) +ROP(179) +2*ROP(180) & +ROP(181) +ROP(184) ! CO2 WDOT(12) = -ROP( 7) -ROP( 8) -ROP( 9) +ROP( 12) & +ROP( 14) +ROP( 21) +2*ROP( 28) +ROP( 29) & -ROP( 47) -ROP( 48) +ROP( 59) +ROP( 64) & +ROP( 75) -ROP( 87) -ROP( 88) -ROP( 89) & +ROP( 91) +ROP( 92) +ROP( 94) -ROP(109) & +ROP(112) +ROP(117) -ROP(119) -ROP(123) & -ROP(126) -ROP(127) -2*ROP(128) -ROP(129) & -ROP(130) -ROP(131) -ROP(132) -ROP(134) & -ROP(135) -ROP(136) -ROP(137) -ROP(139) & -ROP(140) -2*ROP(143) -ROP(144) -ROP(172) & -2*ROP(173) -ROP(174) +2*ROP(178) ! CH2O WDOT(13) = +ROP( 10) -ROP( 15) +ROP( 18) +ROP( 19) & +ROP( 24) -ROP( 30) +ROP( 51) -ROP( 55) & -ROP( 56) -ROP( 58) -ROP( 59) -ROP( 60) & -ROP( 63) -ROP( 64) +ROP( 65) +ROP( 66) & +ROP( 78) +ROP( 87) +ROP( 89) -ROP( 96) & +ROP( 99) +ROP(100) +ROP(109) +ROP(111) & -ROP(113) +ROP(118) -ROP(124) +ROP(143) & +ROP(145) +ROP(146) -ROP(151) +ROP(152) & +ROP(153) +ROP(161) +ROP(169) +ROP(172) & +ROP(174) +ROP(179) +ROP(184) ! CH3OH WDOT(14) = -ROP( 18) -ROP( 19) +ROP( 56) +ROP( 60) & -ROP( 65) -ROP( 66) +ROP( 90) -ROP( 99) & -ROP(100) +ROP(137) -ROP(152) -ROP(153) ! C2H2 WDOT(15) = -ROP( 20) -ROP( 21) -ROP( 67) +ROP( 69) & -ROP(101) -ROP(102) +ROP(103) +ROP(115) & +ROP(119) +ROP(125) +ROP(128) +ROP(162) & +ROP(165) +ROP(173) +ROP(176) ! C2H4 WDOT(16) = -ROP( 23) -ROP( 24) +ROP( 25) +ROP( 68) & -ROP( 71) -ROP( 72) +ROP( 74) -ROP(104) & +ROP(105) +ROP(121) +ROP(129) +ROP(139) & +ROP(144) +ROP(149) -ROP(154) +ROP(155) & -ROP(162) -ROP(167) ! C2H6 WDOT(17) = -ROP( 25) +ROP( 72) -ROP( 74) -ROP(105) & -ROP(144) +ROP(148) -ROP(155) ! CH2CO WDOT(18) = -ROP( 27) -ROP( 28) +ROP( 67) -ROP( 68) & -ROP( 69) +ROP( 71) -ROP( 76) -ROP( 77) & +ROP(101) -ROP(103) +ROP(104) -ROP(106) & +ROP(120) +ROP(124) +ROP(131) +ROP(132) & +ROP(154) -ROP(161) +ROP(167) -ROP(176) & -ROP(178) -ROP(179) -ROP(180) -ROP(181) & -ROP(184) ! N2 WDOT(19) = 0.0 ! Correction for unit compatibility in Cantera WDOT(1:19) = WDOT(1:19)*1D6 RETURN END