Use of Modeling for the Prevention of Solids Formation During Canyon Processing of Legacy Nuclear Materials at the Savannah River Site Page: 4 of 11
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AIChE Spring Conference, March 30-April 3, 2002
Table 2. Modeling Results for KBF4 Experiments, 200C
[HNO3]0 [KF]o [B]o [Al]o Mark-42:
simulation Using INEEL program,
M M (g/L) (M) Observation calculated:
1.0 0.50 2.5 0.44 KBF4 (s), few [BF4-] = 41.2% of saturation
(i.e. no precipitation is predicted).
1.0 0.60 2.5 0.44 KBF4 (s), some Predicts saturated KBF4.
Calculated Ksp= 1.2724 x 10-3
[vs. literature: 1.27 x 10-3]
1.9% of K+
7.6% of F (4.9% of F as KBF4)
In recent years, the INEEL modeling capability has been expanded with the incorporation of
complexation equilibrium calculations into a free energy minimization program with a database for over
15,000 compounds. To apply the model to new applications, the user incorporates data for the
performance of phase equilibrium calculations. For incorporation of activity coefficients, the INEEL
program will apply the Pitzer model,1' 2 a widely used model for which parameters have been extensively
tabulated for various salts and acids. For applications to multielectrolyte solutions, data from both single
and binary salt solutions are required to obtain ion interaction parameters for all ions in solution. Figure 1
shows the prediction capability of Pitzer single-salt equation parameters for NaNO3 activity coefficients.3
The Pitzer equation is suitable to about 6 molal, but must be evaluated on a case-by case basis at higher
Fig. 1. Pitzer Coefficients for NaNO3 Single Salt Equation Fitted to Hamer & Wu Data.
+*Fitted to Saturation
-- +Fitted to 6 Molal
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Rhodes, W.D. Use of Modeling for the Prevention of Solids Formation During Canyon Processing of Legacy Nuclear Materials at the Savannah River Site, article, January 29, 2003; South Carolina. (digital.library.unt.edu/ark:/67531/metadc736750/m1/4/: accessed November 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.