DATA SET 24: COMPONENT SPECIES AND THEIR ION-EXCHANGED SPECIES

For each component 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.

Data for the NONA aqueous components should be listed first, then for the NONS adsorbent components. (NONA and NONS are specified in Data Set 17). All information relating to one component species is input (either 2 or (2+3*IONEX) lines), then the information for the next component species. Components should be entered in the same order used in Data Set 23.

Line 1: FORMAT(A20)

SPECN(I) = Name of the I-th component species.

Line 2: Free format. This line contains three variables:

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

0 = Species concentration or activity will be computed.

3 = Species concentration or activity is fixed.

  1. VJ(I) = Charge of the I-the component species.
  2. IONEX = Integer indicating the number of ion exchange sites to which this component species participates:

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

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

The following data subset is needed for a component 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 component species is involved in ion-exchange reactions, the following three records are needed.

For k = 1, IONEX

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

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

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

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

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

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 J-th 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