Calculation of acid dissociation constants
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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A computational method has been developed for the determination of dissociation constants of acids (and bases). The method is applicable to mono or polybasic acids and, in certain cases, to mixtures of acids. A least-squares treatment is employed, and no simplifying assumptions are made in any of the equations or factors involved. All the available data are utilized, and provision is made for including or calculating activity coefficients. Utilization of the method requires a medium to large size digital computer.