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mod_chemspeciation.F90
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! -*- f90 -*-
!
! Copyright 2013 Guy Munhoven
!
! This file is part of SolveSAPHE.
! SolveSAPHE is free software: you can redistribute it and/or modify
! it under the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! SolveSAPHE is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with SolveSAPHE. If not, see <http://www.gnu.org/licenses/>.
!
MODULE MOD_CHEMSPECIATION
USE MOD_PRECISION
IMPLICIT NONE
CONTAINS
!===============================================================================
SUBROUTINE SPECIATION_DIC(p_dictot, p_h, p_co2, p_hco3, p_co3)
!===============================================================================
! Subroutine returns the speciation of the carbonate system
!------------------------------!
! Chemical constants products !
!------------------------------!
! - api1_dic = K_1
! - api2_dic = K_1*K_2
USE MOD_CHEMCONST, ONLY: api1_dic, api2_dic
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_dictot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_co2
REAL(KIND=wp), INTENT(OUT) :: p_hco3
REAL(KIND=wp), INTENT(OUT) :: p_co3
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_dictot_over_denom
!==============================================================================
z_dictot_over_denom = p_dictot / ( api2_dic + p_h*( api1_dic + p_h) )
IF (p_h < api1_dic) THEN ! CO_2 is dominant
p_co3 = api2_dic * z_dictot_over_denom
p_hco3 = api1_dic*p_h * z_dictot_over_denom
p_co2 = p_dictot - (p_hco3 + p_co3)
ELSEIF(api1_dic*p_h < api2_dic) THEN ! HCO_3^- is dominant
p_co3 = api2_dic * z_dictot_over_denom
p_co2 = p_h*p_h * z_dictot_over_denom
p_hco3 = p_dictot - (p_co2 + p_co3)
ELSE ! CO_3^2- is dominant
p_hco3 = api1_dic*p_h * z_dictot_over_denom
p_co2 = p_h*p_h * z_dictot_over_denom
p_co3 = p_dictot - (p_co2 + p_hco3)
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_DIC
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_BOR(p_bortot, p_h, p_boh3, p_boh4)
!===============================================================================
! Subroutine returns the speciation of the borate system
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_bor = K_1
USE MOD_CHEMCONST, ONLY: api1_bor
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_bortot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_boh3
REAL(KIND=wp), INTENT(OUT) :: p_boh4
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_bortot_over_denom
!==============================================================================
z_bortot_over_denom = p_bortot / ( api1_bor + p_h)
IF (p_h < api1_bor) THEN ! B(OH)3 is dominant
p_boh4 = api1_bor * z_bortot_over_denom
p_boh3 = p_bortot - p_boh4
ELSE ! B(OH)4 is dominant
p_boh3 = p_h * z_bortot_over_denom
p_boh4 = p_bortot - p_boh3
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_BOR
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_PO4(p_po4tot, p_h, p_h3po4, p_h2po4, p_hpo4, p_po4)
!===============================================================================
! Subroutine returns the speciation of the phosphate system
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_po4 = K_1
! - api2_po4 = K_1*K_2
! - api3_po4 = K_1*K_2*K_3
USE MOD_CHEMCONST, ONLY: api1_po4, api2_po4, api3_po4
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_po4tot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_h3po4
REAL(KIND=wp), INTENT(OUT) :: p_h2po4
REAL(KIND=wp), INTENT(OUT) :: p_hpo4
REAL(KIND=wp), INTENT(OUT) :: p_po4
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_po4tot_over_denom
!==============================================================================
z_po4tot_over_denom &
= p_po4tot / ( api3_po4 + p_h*( api2_po4 + p_h*( api1_po4 + p_h)) )
IF (p_h < api1_po4) THEN ! H_3PO_4 is dominant
p_po4 = api3_po4 * z_po4tot_over_denom
p_hpo4 = api2_po4*p_h * z_po4tot_over_denom
p_h2po4 = api1_po4*p_h*p_h * z_po4tot_over_denom
p_h3po4 = p_po4tot - ( p_h2po4 + ( p_hpo4 + p_po4 ))
ELSEIF(api1_po4*p_h < api2_po4) THEN ! H_2PO_4^- is dominant
p_po4 = api3_po4 * z_po4tot_over_denom
p_hpo4 = api2_po4*p_h * z_po4tot_over_denom
p_h3po4 = p_h*p_h*p_h * z_po4tot_over_denom
p_h2po4 = p_po4tot - ( p_h3po4 + p_hpo4 + p_po4 )
ELSEIF(api2_po4*p_h < api3_po4) THEN ! HPO_4^2- is dominant
p_po4 = api3_po4 * z_po4tot_over_denom
p_h2po4 = api1_po4*p_h*p_h * z_po4tot_over_denom
p_h3po4 = p_h*p_h*p_h * z_po4tot_over_denom
p_hpo4 = p_po4tot - ( p_h3po4 + p_h2po4 + p_po4 )
ELSE ! PO_4^3- is dominant
p_hpo4 = api2_po4*p_h * z_po4tot_over_denom
p_h2po4 = api1_po4*p_h*p_h * z_po4tot_over_denom
p_h3po4 = p_h*p_h*p_h * z_po4tot_over_denom
p_po4 = p_po4tot - ( (p_h3po4 + p_h2po4) + p_hpo4 )
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_PO4
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_SIL(p_siltot, p_h, p_h4sio4, p_h3sio4)
!===============================================================================
! Subroutine returns the speciation of the silicic acid system
! Note: only the first dissociation is taken into account, i.e,
! it is assumed that Si_T = [H_4SiO_4] + [H_3SiO_4-]
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_sil = K_1
USE MOD_CHEMCONST, ONLY: api1_sil
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_siltot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_h4sio4
REAL(KIND=wp), INTENT(OUT) :: p_h3sio4
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_siltot_over_denom
!==============================================================================
z_siltot_over_denom = p_siltot / ( api1_sil + p_h )
IF (p_h < api1_sil) THEN ! H_4SiO_4 is dominant
p_h3sio4 = p_h * z_siltot_over_denom
p_h4sio4 = p_siltot - p_h3sio4
ELSE ! H_3SiO_4 is dominant
p_h4sio4 = api1_sil * z_siltot_over_denom
p_h3sio4 = p_siltot - p_h4sio4
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_SIL
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_H2S(p_h2stot, p_h, p_h2s, p_hs)
!===============================================================================
! Subroutine returns the speciation of the sulphide system
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_h2s = K_1
USE MOD_CHEMCONST, ONLY: api1_h2s
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_h2stot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_h2s
REAL(KIND=wp), INTENT(OUT) :: p_hs
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_h2stot_over_denom
!==============================================================================
z_h2stot_over_denom = p_h2stot / ( api1_h2s + p_h )
IF (p_h < api1_h2s) THEN ! H_2S is dominant
p_hs = api1_h2s * z_h2stot_over_denom
p_h2s = p_h2stot - p_hs
ELSE ! HS^- is dominant
p_h2s = p_h * z_h2stot_over_denom
p_hs = p_h2stot - p_h2s
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_H2S
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_NH4(p_nh4tot, p_h, p_nh4, p_nh3)
!===============================================================================
! Subroutine returns the speciation of the borate system
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_nh4 = K_1
USE MOD_CHEMCONST, ONLY: api1_nh4
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_nh4tot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_nh4
REAL(KIND=wp), INTENT(OUT) :: p_nh3
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_nh4tot_over_denom
!==============================================================================
z_nh4tot_over_denom = p_nh4tot / ( api1_nh4 + p_h )
IF (p_h < api1_nh4) THEN ! NH_4^+ is dominant
p_nh3 = api1_nh4 * z_nh4tot_over_denom
p_nh4 = p_nh4tot - p_nh3
ELSE ! NH_3 is dominant
p_nh4 = p_h * z_nh4tot_over_denom
p_nh3 = p_nh4tot - p_nh4
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_NH4
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_SO4(p_so4tot, p_h, p_hso4, p_so4)
!===============================================================================
! Subroutine returns the speciation of the sulphate system
! Note: only the bisulphate and sulphate are taken into account (not H_2SO_4),
! i.e, it is assumed that S_T = [HSO_4^-] + [SO_4^2-].
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_so4 = K_1
USE MOD_CHEMCONST, ONLY: api1_so4
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_so4tot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_hso4
REAL(KIND=wp), INTENT(OUT) :: p_so4
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_so4tot_over_denom
!==============================================================================
z_so4tot_over_denom = p_so4tot / ( api1_so4 + p_h )
IF (p_h < api1_so4) THEN ! HSO_4^- is dominant
p_so4 = api1_so4 * z_so4tot_over_denom
p_hso4 = p_so4tot - p_so4
ELSE ! SO_4^2- is dominant
p_hso4 = p_h * z_so4tot_over_denom
p_so4 = p_so4tot - p_hso4
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_SO4
!===============================================================================
!===============================================================================
SUBROUTINE SPECIATION_FLU(p_flutot, p_h, p_hf, p_f)
!===============================================================================
! Subroutine returns the speciation of the hydrogen fluoride system
!------------------------------!
! Chemical constant products !
!------------------------------!
! - api1_flu = K_1
USE MOD_CHEMCONST, ONLY: api1_flu
IMPLICIT NONE
!--------------------!
! Argument variables !
!--------------------!
REAL(KIND=wp), INTENT(IN) :: p_flutot
REAL(KIND=wp), INTENT(IN) :: p_h
REAL(KIND=wp), INTENT(OUT) :: p_hf
REAL(KIND=wp), INTENT(OUT) :: p_f
!-----------------!
! Local variables !
!-----------------!
REAL(KIND=wp) :: z_flutot_over_denom
!==============================================================================
z_flutot_over_denom = p_flutot/( api1_flu + p_h )
IF (p_h < api1_flu) THEN ! HF is dominant
p_f = api1_flu * z_flutot_over_denom
p_hf = p_flutot - p_f
ELSE ! F^- is dominant
p_hf = p_h * z_flutot_over_denom
p_f = p_flutot - p_hf
ENDIF
!===============================================================================
END SUBROUTINE SPECIATION_FLU
!===============================================================================
END MODULE MOD_CHEMSPECIATION