Download Chemical Modeling of Aqueous Systems II by Daniel C. Melchior, R. L. Bassett PDF

By Daniel C. Melchior, R. L. Bassett

Chemical Modeling in Aqueous platforms

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Chapter 3 Ion-Association Models and Mean Activity Coefficients of Various Salts David L. S. Geological Survey, Denver Federal Center, Mail Stop 418, Lakewood, CO 80225 Calculations using the aqueous model from WATEQ and an aqueous model mod­ ified from WATEQ were compared to experimental mean activity coefficients for various salts to determine the range of applicability and the sources of errors in the models. An ion-association aqueous model was derived by least-squares fit­ ting of ion-association stability constants and individual-ion, activity-coefficient parameters to experimental mean activity coefficients for various salts at 25°C.

Ionic Solution Theory 1962; Intersicience Publishing, New York. L. Ann. Rev. Phys. Chem. 1981, 32, 179-204. J. Appl. Geochem. 1988, 3, 27-35. S. J. Phys. Chem. 1973, 77, 268-277. S. , CRC Press, New York; pp. 157-208. H. Geochim. Cosmochim. Acta 1984, 48, 723-758. H. Electrolyte Solutions 1965; second edition, Butterworths, London. A. J. Soln. Chem. 1973, 2, 173-184. W. J. Soln. Chem. 1982, 11, 415-422. S. Acc. Chem. Res. 1977, 10, 371-377. S. J. Soln. Chem. 1975, 4, 249-265. H. Am. J. Sci. 1974, 274, 1199-1261.

ACS Symposium Series; American Chemical Society: Washington, DC, 1990. 24 CHEMICAL MODELING OF AQUEOUS SYSTEMS II h. m . j J J (37) X m. ch002 flu + D Z A R I > B ) QD J 1% f(I,a) A D + I W m J J j : : A " V a a (38) Note that, compared with the counterpart equations without the hydration correction, the factor D appears in various terms. In the equations for molal activity coefficients, there are two additional terms, one containing ln D, the other containing the Debye-Huckel function f. , + D A A h A I^ f'(I,a) A (39) This is not the Stokes-Robinson equation, though some common elements may be discerned.

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