mode_soatinit.f

      module mode_soatinit

      use modd_glo
      use modd_glodef

      implicit none

!Purpose: Contains subroutines to initialize all parameters which are
!only Temperature-dependent

      contains

!**********************************
      subroutine VP_GET(     
     &  TEMPK              !I [K] Temperature
     &  ,VP                !I [torr] saturation vapor pressures
     &  )

!Purpose: Find the saturation vapor pressures corrected for temperature
      implicit none

!Input
      REAL, DIMENSION(:), INTENT(IN)     :: TEMPK !I [K] Temperature

!Output
      REAL, DIMENSION(:,:), INTENT(OUT)  :: VP    !O [torr] saturation vapor pressures

!Local
      REAL, DIMENSION(SIZE(VP,2))            :: DELCP
      REAL, DIMENSION(SIZE(VP,2))            :: DELSB
      REAL, DIMENSION(SIZE(VP,1),SIZE(VP,2)) :: TERM1
      REAL, DIMENSION(SIZE(VP,1),SIZE(VP,2)) :: TERM2

      INTEGER                            :: I     ![idx] counter for component

!The following is cut and paste from Griffin's code
!I have to check the units here!

       DO I = 1,NBSP

       !Calculate DELSB
       DELSB(I)= 86.0 + 0.4*TAUVP(I)+1421.*HBN(I)

       !Calculate DELCP
       DELCP(I) = -90.-2.1*TAUVP(I)

       !Calculate Intermediate terms 1
       TERM1(:,I) = DELSB(I)*(TEMPK(:)-TBOIL(I)) 
     &       /19.1/TEMPK(:)

       !Calcualte intermediate term 2
       TERM2(:,I) = ((TBOIL(I)-TEMPK(:))/TEMPK(:) 
     &       -LOG(TBOIL(I)/TEMPK(:)))    
     &       *DELCP(I)/19.1

       !Get the temperature-dependent 
       VP(:,I) = 760.*(10.**(TERM1(:,I)+TERM2(:,I)))

      ENDDO

!Tuning: Correct vp so that they match chamber data
      VP(:,1) = VP(:,1)/1.5
      VP(:,2) = VP(:,2)/1.4
      VP(:,3) = VP(:,3)/2.4
      VP(:,5) = VP(:,5)/66./3.0   !by james
      VP(:,8) = VP(:,8)/33.
      VP(:,9) = VP(:,9)/3.3
      VP(:,10) = VP(:,10)/15.
      VP(:,11) = VP(:,11)/5000.   !by james


      end subroutine VP_GET

!*********************************

      subroutine AQCONST_GET(      
     &  TEMPK                    !I [K] temperature
     &  ,K                       !O [units] Henry's law and dissociation constants
     &  )

!Purpose: Calculate 
      implicit none
!Input
      REAL, INTENT(IN), DIMENSION(:)            :: TEMPK     !I [K] temperature

!Output
      REAL, INTENT(OUT), DIMENSION(:,:)         :: K         !O [units] temperature dependent value of K_298
    
!Local 
      INTEGER                            :: I        ![idx] counter for components
      INTEGER                            :: COMP_IDX ![idx] pointer to right component
      INTEGER                            :: J        ![idx] counter for sub components (ions)

      COMP_IDX=1
      DO I=1,NBSP
       
       !Adjust Henry's law constant
        K(:,COMP_IDX) = K_298(COMP_IDX)     
     &       *EXP(15.*((1./TEMPK(:))-(1./298.15))/0.001987)

       !Prepare for next component
       COMP_IDX=COMP_IDX+1

       !Calculate dissociation constants of sub-components (ions)
       DO J=2,NK(I)
          K(:,COMP_IDX) = K_298(COMP_IDX)  
     &          *EXP(0.5*((1./TEMPK(:))-(1./298.15))/0.001987)
          !Prepare for next component
          COMP_IDX=COMP_IDX + 1
       ENDDO

      ENDDO !loop on I
    
      end subroutine AQCONST_GET
     
!*************************************

      subroutine SI_GET(           
     &  TEMPK                     !I [K] temperature
     &  ,A                        !I [units?] term in UNIFAC parameterization
     &  ,SI                       !O [units?] term in UNIFAC parameterization
     &  ,NFUNC                    !I [nbr] number of functional group in mixture
     &  )

!Purpose: Calculate the term in the unifac method which
!is dependent only on temperature. This term includes
!exponential of a large matrix, so it presumably takes 
!up a lot of computer time.
      implicit none
    
!Input
      REAL, DIMENSION(:), INTENT(IN)       :: TEMPK     !I [K] temperature
      REAL, DIMENSION(:,:), INTENT(IN)     :: A         !I [?] Term in UNIFAC parameterization
      INTEGER, INTENT(IN)                  :: NFUNC     !I [nbr] number of functional groups in mixture

!Output
      REAL, DIMENSION(:,:,:), INTENT(OUT)  :: SI        !O [?] term in UNIFAC parameterization

!Local
      REAL, DIMENSION(SIZE(TEMPK))         :: TEMPKINV  ![1/K] inverse of temperature
      INTEGER                              :: J1, J2    ![idx] counter for functional groups
    

!Get values of SI (temperature dependent), don't need to be in the iteration!
!eqn 9 in MaP05
      TEMPKINV(:) = 1.d0/TEMPK(:)
      DO J1=1,NFUNC
       DO J2=1,NFUNC
          SI(:,J1,J2) = EXP(-A(J1,J2)*TEMPKINV(:))
       ENDDO
      ENDDO

      end subroutine SI_GET

      end module mode_soatinit