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[Program Service | Recent programs]

ESTS0802 CHMTRNS. (Abstract last modified 19-JUN-1998)


CHMTRNS, Non-Equilibrium Chemical Transport Code

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Abstract Table of Contents:

NAME | COMPUTER | PROBLEM | SOLUTION | RESTRICTIONS | CPU | FEATURES | AUXILIARIES | STATUS | REFERENCES | REQUIREMENTS | LANGUAGE | OPERATING SYSTEM | OTHER RESTRICTIONS | AUTHOR | MATERIAL | CATEGORIES |

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1. NAME OR DESIGNATION OF PROGRAM - CHMTRNS (Non-Equilibrium Chemical 
Transport Code). 


2. COMPUTER FOR WHICH PROGRAM IS DESIGNED AND OTHER MACHINE VERSION PACKAGES AVAILABLE -

To request or retrieve programs click on the one of the active versions below. A password and special authorization is required.

Explanation of the status codes.

Program-name         Package-ID  Status
CHMTRNS              ESTS0802/01 Report

Machines used:
Package-ID     Orig.Computer                       Test Computer
ESTS0802/01    CRAY 1                              

3. DESCRIPTION OF PROGRAM OR FUNCTION - CHMTRNS simulates solute transport for steady one-dimensional fluid flow by convection and diffusion or dispersion in a saturated porous medium based on the assumption of local chemical equilibrium. The chemical interactions included in the model are aqueous-phase complexation, solid-phase ion exchange of bare ions and complexes using the surface complexation model, and precipitation or dissolution of solids. The program can simulate the kinetic dissolution or precipitation for calcite and silica as well as irreversible dissolution of glass. Thermodynamic parameters are temperature dependent and are coupled to a companion heat transport simulator; thus, the effects of transient temperature conditions can be considered. Options for oxidation-reduction (redox) and C-13 fractionation as well as non-isothermal conditions are included.


4. METHOD OF SOLUTION - The governing equations for both reactive chemical and heat transport are discretized in time and space. For heat transport, the Crank-Nicolson approximation is used in conjunction with a LU decomposition and backward substitution solution procedure. To deal with the strong nonlinearity of the chemical transport equations, a generalized Newton-Raphson method is used.


5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM - 


6. TYPICAL RUNNING TIME - 


7. UNUSUAL FEATURES OF THE PROGRAM - 


8. RELATED AND AUXILIARY PROGRAMS - 


9. STATUS
ESTS0802/01: 19-JUN-1998 Report Only


10. REFERENCES  - 
ESTS0802/01:
- J. Noorishad et al.:
Development of the Non-Equilibrium Reactive Chemical
Transport Code CHMTRNS
LBL-22361 (September 1987)


11. MACHINE REQUIREMENTS - 


12. PROGRAMMING LANGUAGE(S) USED -
ESTS0802/01: 


13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED - Machine 
dependent. 


14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS - 


15. NAME AND ESTABLISHMENT OF AUTHORS - 
    J. Noorishad, C.L. Carnahan and L.V. Benson 
    Lawrence Berkeley National Lab., CA (United States) 


16. MATERIAL AVAILABLE -
ESTS0802/01:
LBL-22361 (September 1987)


17. CATEGORIES  - 

- H.  Heat Transfer and Fluid Flow
- R.  Environmental and Earth Sciences


Keywords: CHEMICAL, TRANSPORT

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