Modeling Acid-Base by Minimizing Charge-Balance.

ABSTRACT: In this study, we show that equilibrium pH can be obtained for any specified fluid with any number of buffers and dissociations. This is done by root finding in the equation for charge balance. We demonstrate that this equation is monotonic in proton concentration for conceivable buffers. We show that the total charge on any buffer is a function of only the total buffer concentration and pH, given the thermodynamic dissociation constants. Using the Davies' equation as a placeholder for single-ion activity coefficients as a function of charge and ionic strength, we develop an iterative algorithm, whereby the apparent dissociation constants are updated from the thermodynamic dissociation constants, and from this, the equilibrium is also identified in the nonideal state. We show how this alge

SUBMITTER: Ring T 

PROVIDER: S-EPMC6648237 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature