Measurement and Prediction of Activity Coefficients
Activity coefficients may be measured experimentally or calculated theoretically, using the Debye-Hückel equation or extensions such as Davies equation, Pitzer equations or TCPC model. Specific ion interaction theory (SIT) may also be used. Alternatively correlative methods such as UNIQUAC, NRTL, MOSCED or UNIFAC may be employed, provided fitted component-specific or model parameters are available.
A new alternative for activity coefficients prediction, which is less dependent on model parameters, is the COSMO-RS method. In this methods the required information comes from quantum mechanics calculations specific to each molecule (sigma profiles) combined with a statistical thermodynamics treatment of surface segments.
For uncharged species, the activity coefficient γ0 mostly follows a "salting-out" model:
This simple model predicts activities of many species (dissolved undissociated gases such as CO2, H2S, NH3, undissociated acids and bases) to high ionic strengths (up to 5 mol/kg). The value of the constant b for CO2 is 0.11 at 10 °C and 0.20 at 330 °C.
For water (solvent), the activity aw can be calculated using:
- φ
where ν is the number of ions produced from the dissociation of one molecule of the dissolved salt, m is the molal concentration of the salt dissolved in water, φ is the osmotic coefficient of water, and the constant 55.51 represents the molal concentration of water. In the above equation, the activity of a solvent (here water) is represented as inversely proportional to the number of particles of salt versus that of the solvent.
Read more about this topic: Activity Coefficient
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