last modified: 29-MAY-1986 | catalog | categories | new | search |

NESC9774 CHEMTRN.

CHEMTRN, Chemical Species Transport in Groundwater System

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1. NAME OR DESIGNATION OF PROGRAM:  CHEMTRN.
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2. COMPUTERS
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Program name Package id Status Status date
CHEMTRN NESC9774/02 Tested 29-MAY-1986

Machines used:

Package ID Orig. computer Test computer
NESC9774/02 CDC 7600 CDC CYBER 740
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3. DESCRIPTION OF PROGRAM OR FUNCTION

CHEMTRN simulates the transport of chemical species in groundwater systems. The program is based on  thermodynamic principles. Equilibrium is assumed in all chemical reactions and thermodynamic activities of all reacting species are related by mass-action expressions. CHEMTRN can simulate either one-dimensional or purely radial flow in porous media using a grid with either a uniform or a variable spacing. The program includes the effects of dispersion/diffusion, advection, sorption via ion exchange or surface complexation model, complexation in the aqueous phase, precipitation or dissolution of solids, and the dissociation of water. In the surface complexation model, the effect of  the electric double  layer has been  included.
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4. METHOD OF SOLUTION

The mass action and transport equations are expressed as a set of differential/algebraic equations which are solved simultaneously.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM:
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6. TYPICAL RUNNING TIME:
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7. UNUSUAL FEATURES OF THE PROGRAM:
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8. RELATED AND AUXILIARY PROGRAMS:
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9. STATUS
Package ID Status date Status
NESC9774/02 29-MAY-1986 Tested at NEADB
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10. REFERENCES:
NESC9774/02, included references:
- C.W. Miller:
  CHEMTRN User's Manual
  LBL-16152 (March 1983).
- Supplement to CHEMTRN User's Manual (April 26, 1985).
- L. Eyberger:
  Errata to CHEMTRN Reference Report, LBL-16152
  NESC Note 85-67 (May 3, 1985).
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11. MACHINE REQUIREMENTS:
NESC9774/02
To run the first test case included in this package on  a CDC CYBER 740 computer 345,100 (octal) words of main storage are required.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NESC9774/02 FORTRAN-IV
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:
SCOPE 2.1 545-A0/S (CDC 7600)
NESC9774/02
NOS 1.4-531( CDC CYBER 740).
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

No data base is provided with the program. The user must supply the  equilibrium constants and the stoichiometric coefficients for the reactions of interest.
The four sample cases include, in addition to the transport of the species in the porous media, the chemical effects of (1) sorption via ion exchange, (2) aqueous complexation with sorption via ion exchange and precipitation of solids, (3) sorption via a
surface complexation model and aqueous complexation, and (4) precipitation and dissolution of solids.
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15. NAME AND ESTABLISHMENT OF AUTHORS

           C.W. Miller
           Earth Sciences Division
           Lawrence Berkeley Laboratory
           University of California
           Berkeley, California 94720, U. S. A.

Contact    C.L. Carnahan or J. Remer
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16. MATERIAL AVAILABLE
NESC9774/02
File name File description Records
NESC9774_02.001 Information file 76
NESC9774_02.002 Job control instructions 26
NESC9774_02.003 CHEMTRN FORTRAN source 2469
NESC9774_02.004 Sample problem 1 input data 20
NESC9774_02.005 Sample problem 2 input data 51
NESC9774_02.006 Sample problem 3 input data 25
NESC9774_02.007 Sample problem 4 input data 40
NESC9774_02.008 Sample problem 1 printed output 1181
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17. CATEGORIES
  • R. Environmental and Earth Sciences

Keywords: advection, chemical effluents, chemical reactions, diffusion, ground water, ion exchange, porous materials, radionuclide migration, sorption.