DATA SET 25: COMPLEXED SPECIES AND THEIR ION-EXCHANGED SPECIES

This data set is needed only if NOMX > 0. For each complexed species, either two lines or (2 + 3*IONEX) lines are needed, depending on whether the species participates in ion-exchange reactions. If the species does not participate in ion-exchange reactions, two lines are needed for the species. If the species is involved in IONEX sites of ion-exchanged reactions, (2+3*IONEX) lines are needed for the species. NOMX, the number of aqueous complexed species, is specified in Data Set 17.

Line 1: FORMAT(A20)

SPECN(II) = Name of the II-th species or the I-th complexed species.

Line 2: Free format contains the following variables, which may occupy multiple lines:

  1. ISCN(II) = Indicator of the II-th species concentration:

0 = Species concentration will be computed.

3 = Species concentration is fixed.

  1. AXYZP(I,J), J = 1, NON, is the stoichiometric coefficient of the J-th component in the I-th complexed species, for use in mass action equation.
  2. IONEX = Integer indicating the number of ion exchange sites on which this complexed species participates in ion-exchange reactions:

0 = This complexed species does not participate in any ion exchange reaction.

IONEX = This complexed species participates in IONEX ion exchange reactions.

  1. BXYZP(I,J), J = 1, NON, is the stoichiometric coefficient of the first component in the I-th complexed species, for use in mole balance equation.

The following data subset is needed for this aqueous complexed species only if IONEX is not equal to zero. When IONEX is not equal to 0, this subset is repeated IONEX times. For each of the IONEX ion exchange sites on which this aqueous complexed species is involved in ion-exchange reactions, the following three records are needed to read ion-exchanged species information.

For k = 1, IONEX

Record 1 - This record contains the following variable in one single line:

J = This complexed species participates in the J-th ion exchange site's reaction.

Record 2 - FORMAT(A20): contains the following variable in one single line:

SPECN(II) = Name of the II-th ion-exchanged species resulted from the I-th complexed species involving in the J-th ion exchange site reaction.

NOTE: II is internally arranged according to the order of ion-exchange sites.

Record 3 - Free Format. This record contains the following variables, which may occupy multiple lines.

  1. ISCN(II) = Indicator of the II-th ion-exchanged species concentration:

0 = species concentration is to be computed,

3 = species concentration is fixed.

  1. AXYZP(IPD,J), J = 1, NON, is the stoichiometric coefficient of the J-th component in the II-th ion exchange species for use in mass action, where IPD=II-NON.
  2. BXYZP(IPD,J), J = 1, NON, is the stoichiometric coefficient of the first component in the II-th ion-exchange species for use in mole balance, where IPD=II-NON.

v1.0 - 1/14/1999

Jin-Ping Gwo, email: jgwo@umbc.edu