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Title: Geochemical Speciation Mass Transfer

PHREEQC is designed to model geochemical reactions. Based on an ion association aqueous model, PHREEQC can calculate pH, redox potential, and mass transfer as a function of reaction progress. It can be used to describe geochemical processes for both far-field and near-field performance assessment and to evaluate data acquisition needs and test data. It can also calculate the composition of solutions in equilibrium with multiple phases. The data base, including elements, aqueous species, and mineral phases, is independent of the program and is completely user-definable. PHREEQC requires thermodynamic data for each solid, gaseous, or dissolved chemical species being modeled. The two data bases, PREPHR and DEQPAK7, supplied with PHREEQC are for testing purposes only and should not be applied to real problems without first being carefully examined. The conceptual model embodied in PHREEQC is the ion-association model of Pearson and Noronha. In this model a set of mass action equations are established for each ion pair (and controlling solid phases when making mass transfer calculations) along with a set of mass balance equations for each element considered. These sets of equations are coupled using activity coefficient values for each aqueous species and solved using a continued fraction approach for themore » mass balances combined with a modified Newton-Raphson technique for all other equations. The activity coefficient expressions in PHREEQC include the extended Debye-Huckel, WATEQ Debye-Huckel, and Davies equations from the original United States Geological Survey version of the program. The auxiliary preprocessor program PHTL, which is derived from EQTL, converts EQ3/6 thermodynamic data to PHREEQC format so that the two programs can be compared. PHREEQC can be used to determine solubility limits on the radionuclides present in the waste form. These solubility constraints may be input to the WAPPA leach model.« less
Publication Date:
OSTI Identifier:
1237096
Report Number(s):
PHREEQC2.7; 000393IBMPC01
DOE Contract Number:
P
Resource Type:
Software
Software Revision:
01
Software Package Number:
000393
Software Package Contents:
Software Abstract; Media Directory; Media Includes Source, Sample Problems, Technical Information, Media Directory;\ 1 3.5 Diskette
Software CPU:
IBMPC
Open Source:
No
Source Code Available:
Yes
Research Org:
OECD Nuclear Energy Agency
Sponsoring Org:
DOE/RW
Contributing Orgs:
Not Specified
Country of Publication:
United States

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