Determination of Equilibrium Constants - Computational Methods

Computational Methods

It is assumed that the experimental data which have been collected comprise a set of data points. At each i-th data point, the analytical concentrations of the reactants, TA (i ), TB (i ) etc. are known along with a measured quantity, yi, that depends on one or more of these analytical concentrations. A general computational procedure has three main components.

  1. Definion of a chemical model of the equilibria
  2. Calculation of the concentrations of all the chemical species in each solution
  3. Refinement of the equilibrium constants
  4. Model selection

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