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

Read more about this topic:  Determination Of Equilibrium Constants

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