NEA-1346 CHEMTARD.

CHEMTARD, Simulation of Chemical Species Through Porous Media

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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1. NAME OR DESIGNATION OF PROGRAM: CHEMTARD.

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2. COMPUTERS

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Program name	Package id	Status	Status date
CHEMTARD	NEA-1346/01	Tested	11-AUG-1993

Machines used:

Package ID	Orig. computer	Test computer
NEA-1346/01	SUN	DEC VAX 6000

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3. DESCRIPTION OF PROGRAM OR FUNCTION

CHEMTARD is a computer program capable of simulating the migration of chemical species through saturated porous media.

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4. METHOD OF SOLUTION

The code employs the direct method of coupling, whereby mass action terms are incorporated within transport equations, leading implicitly to strong interaction between equilibrium chemistry and hydrodynamic transport. Component models permit the treatment of aqueous complexation, transport by advection and/or diffusion, reversible precipitation-dissolution, sorption by ion-exchange or surface complexation, radioactive decay, redox reactions, multiple-layered transport and a wide range of boundary conditions.

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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

The program has been developed from the Lawrence Berkeley code CHEMTRN by WS Atkins Engineering Sciences (NESC 9774).

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9. STATUS

Package ID	Status date	Status
NEA-1346/01	11-AUG-1993	Tested at NEADB

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10. REFERENCES:

NEA-1346/01, included references:

- D.G. Bennett, S.K. Liew, C.S. Mawbey, and D. Read:
  CHEMTARD Programmer's Manual
  M1515/PD-WSA-6 (December 1991).
- D.G. Bennett, S.K. Liew, C.S. Mawbey, and D. Read:
  CHEMTARD User's Manual
  M1515/UD-WSA-6 (December 1991).
- D.G. Bennett, S.K. Liew, C.S. Mawbey, and D. Read:
  CHEMTARD Program Test Documentation Manual
  M1515/PD-WSA-7 (December 1991).
- D.G. Bennett, S.K. Liew, C.S. Mawbey, and D. Read:
  CHEMTARD Theoretical Overview
  M1515/TR-WSA-48
  DoE/HMIP/RR/92.036 (December 1991).

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11. MACHINE REQUIREMENTS

CHEMTARD has been developed for use on VAX 11/780 (operating under VMS), SUN 4/110 and SPARC I and II machines (operating under UNIX). The performance of the code on other machines cannot be guaranteed.

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12. PROGRAMMING LANGUAGE(S) USED

Package ID	Computer language
NEA-1346/01	FORTRAN-77

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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:

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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:

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15. NAME AND ESTABLISHMENT OF AUTHORS

    D G Bennet, S K Liew, C S Mawbey, D Read
    WS Atkins Engineering Sciences
    Woodcote Grove
    Ashley Road
    EPSOM, Surrey KT18 5BW, U.K.

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16. MATERIAL AVAILABLE

NEA-1346/01

File name	File description	Records
NEA1346_01.001	Information file	77
NEA1346_01.002	JCL in interactive mode	12
NEA1346_01.003	chem.f CHEMTARD FORTRAN 77 source	9690
NEA1346_01.004	vaxchem.f FORTRAN subrout. for VAX version	225
NEA1346_01.005	ac.cmn Included common block	22
NEA1346_01.006	chemc.cmn Included common block	77
NEA1346_01.007	chempars.cmn included common block	25
NEA1346_01.008	marker.cmn included common block	23
NEA1346_01.009	redox.cmn included common block	24
NEA1346_01.010	resid.cmn included common block	24
NEA1346_01.011	spacegrid.cmn included common block	22
NEA1346_01.012	excase.d Example case for CHEMTARD	166
NEA1346_01.013	ver1.d Verif. test 1 input file	199
NEA1346_01.014	ver2.d Verif. test 2 input file	132
NEA1346_01.015	ver3.d Verif. test 3 input file	134
NEA1346_01.016	ver4.d Verif. test 4 input file	96
NEA1346_01.017	ver5.d Verif. test 5 input file	67
NEA1346_01.018	ver6.d Verif. test 6 input file	172
NEA1346_01.019	ver7.d Verif. test 7 input file	119
NEA1346_01.020	ver8.d Verif. test 8 input file	108
NEA1346_01.021	ver9.d Verif. test 9 input file	167
NEA1346_01.022	ver10.d Verif. test 10 input file	111
NEA1346_01.023	ver11.d Verif. test 11 input file	89
NEA1346_01.024	ver1.d Verif. test 1 output	258
NEA1346_01.025	ver2.d Verif. test 2 output	202
NEA1346_01.026	ver3.d Verif. test 3 output	211
NEA1346_01.027	ver4.d Verif. test 4 output	1598
NEA1346_01.028	ver5.d Verif. test 5 output	643
NEA1346_01.029	ver6.d Verif. test 6 output	937
NEA1346_01.030	ver7.d Verif. test 7 output	758
NEA1346_01.031	ver8.d Verif. test 8 output	707
NEA1346_01.032	ver9.d Verif. test 9 output	2218
NEA1346_01.033	ver10.d Verif. test 10 output	2433
NEA1346_01.034	ver11.d Verif. test 11 output	4420
NEA1346_01.035	excase.res example case output	572
NEA1346_01.036	ver1.log log file for test 1	6
NEA1346_01.037	ver2.log log file for test 2	6
NEA1346_01.038	ver3.log log file for test 3	6
NEA1346_01.039	ver4.log log file for test 4	6
NEA1346_01.040	ver5.log log file for test 5	6
NEA1346_01.041	ver6.log log file for test 6	6
NEA1346_01.042	ver7.log log file for test 7	6
NEA1346_01.043	ver8.log log file for test 8	6
NEA1346_01.044	ver9.log log file for test 9	6
NEA1346_01.045	ver10 log log file for test 10	6
NEA1346_01.046	ver11 log log file for test 11	6
NEA1346_01.047	excase.log log file for excase	6

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17. CATEGORIES

R. Environmental and Earth Sciences

Keywords: chemical effluents, environmental transport, geochemistry, porous materials, radionuclide migration.