NESC9774 CHEMTRN.
CHEMTRN, Chemical Species Transport in Groundwater System
NAME OR DESIGNATION OF PROGRAM, COMPUTER, DESCRIPTION OF PROGRAM OR FUNCTION, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, UNUSUAL FEATURES OF THE PROGRAM, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED, OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHORS, MATERIAL, CATEGORIES
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To submit a request, click below on the link of the version you wish to order.
Only liaison officers are authorised to submit online requests. Rules for requesters are
available here.
| 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.
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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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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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.[ top ]
NESC9774/02
NOS 1.4-531( CDC CYBER 740).[ top ]
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.
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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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 |
Keywords: advection, chemical effluents, chemical reactions, diffusion, ground water, ion exchange, porous materials, radionuclide migration, sorption.