DATA SET 11: INPUT FOR INITIAL OR PRE-INITIAL CONDITIONS

This data set is needed only if NSTR = 0, i.e., the simulation is not a restart one. (NSTR is specified in Data Set 2). When this data set is needed, typically a total of NNP lines are required for each chemical component and the temperature if heat transfer simulation is needed (ISHEAT > 0), one for each node. However, if the initial or pre-initial conditions appear in a regular pattern, automatic generation may be used. The following set of lines should be repeated for each of the NOHA + NOHS components, the NOKX + NOKY + NOKZ + NOKP kinetic chemical product species, the NOMB + NOMA microbial species, and the temperature if ISHEAT > 0. (NOHA, NOHS, NOKX, NOKY, NOKZ, NOKP, NOMB, NOMA are specified in Data Set 10).

Each line is free-field format input containing the following information:

1. NI = Global node number of the first node in the sequence.
2. NSEQ = NSEQ subsequent nodes will be generated automatically.
3. NAD = Increment of the node number for each of the NSEQ nodes.
4. RNI = Initial or pre-initial total concentration/temperature at node NI (moles/total dm³ or ^oK).
5. RAD = Increment of initial or pre-initial total concentration/temperature for each of the NSEQ nodes (moles/total dm³ or ^oK).
6. RRD = Percent increase of the increment over its preceding increment (decimal fraction):

0 = All increments, RAD's, are the same.

> 0 = The first increment is RAD*(1+RRD), the second increment is RAD*(1+RRD)**2, the third increment is RAD*(1+RRD)**3, and so on.

NOTE ON INITIAL CONDITIONS:

• A line with six zeros separated by spaces or commas must be used to signal the end of this data set for each species.

• All initial concentrations are in moles per volume of media (= total volume of the solid and liquid phases).

• If the INDTC for any chemical component is equal to 3, then the log10 of its activity should be entered for initial or pre-initial values. (INDTC is specified in Data Set 10).

• The initial conditions for a transient simulation may be obtained in three different ways: (1) from batch input, (2) auxiliary storage input, or (3) steady-state calculation using time-invariant boundary conditions. In the latter case, a batch input of the pre-initial conditions is required as the zeroth order iterate of the steady state solution. Auxiliary storage input is necessary whenever the restarting facility is being used. That is, concentration distribution for NSTR different times have been generated and written on disk or magnetic tape. If NSTR > 0, these distributions will be read from Logical Unit 13, and NSTR-th distribution will be used as the initial condition for the current calculation. The format of Logical Unit 13, FORTRAN binary, C single- or double-precision binary, is determined by the parameter KSTR. KSTR must be greater than 0 if NSTR > 0 for restart jobs. If either the first (batch input) or the last (steady-state) option is used, then NSTR = 0. (NSTR is specified in Data Set 2).

NOTE ON AUXILIARY UNITS: Logical Unit 11 is used to input hydrodynamic variables to HYDROGEOCHEM123D if KVI > 0. Logical Unit 12 is used to store output of HYDROGEOCHEM123D whenever KDSK0 and KDSK(I), I = 1, NTI > 0. Logical Unit 13 is used to input initial condition if NSTR > 0. Proper identification of these three units must be made if either of these options is used. The filename for Logical Unit 13 of the current job should be the same as that for Logical Unit 12 of the previous job.

NOTE ON STEADY-STATE INPUT: A steady-state option may be used to provide either the final state of a system under study or the initial conditions for a transient state calculation. In former case KSS = 0 and NTI = 0, and in the latter case KSS = 0 and NTI > 0. If KSS is not 0, there will be no steady-state calculation.

v1.0 - 1/14/1999

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