Prediction of pH in multiphase multicomponent systems with ePC-SAFT advanced

Area of Science:

• Physical Chemistry
• Thermodynamics
• Chemical Engineering

Background:

• Proton activity, commonly expressed as pH, is fundamental to chemical and biochemical processes.
• Accurate pH determination is essential for controlling species dissociation in aqueous systems.
• Existing methods for multiphase systems often lack comprehensive thermodynamic rigor.

Purpose of the Study:

• To develop a predictive framework for pH in multiphase systems based on proton activity.
• To utilize the advanced ePC-SAFT equation of state for predicting proton activity coefficients.
• To integrate reaction and phase equilibria for accurate pH prediction in equilibrated liquid phases.

Main Methods:

• Application of the IUPAC definition of pH via proton activity.
• Prediction of proton activity coefficients using the thermodynamic equation of state ePC-SAFT.
• Incorporation of simultaneous reaction and phase equilibria (vapor-liquid, liquid-liquid).

Main Results:

• A robust framework for predicting pH in multiphase systems was successfully developed.
• The ePC-SAFT equation accurately predicted necessary proton activity coefficients.
• The model accounts for complex interactions governing pH in equilibrated liquid phases.

Conclusions:

• The developed method provides accurate pH predictions in multiphase systems.
• This approach enhances the design and optimization of chemical and biochemical processes.
• Proton activity-based modeling with ePC-SAFT offers a powerful tool for aqueous mixture analysis.