Modelling the behaviour of switchable-hydrophilicity solvents

Area of Science:

• Green Chemistry
• Physical Chemistry
• Chemical Engineering

Background:

• Switchable-hydrophilicity solvents (SHS) offer tunable miscibility with water.
• CO2 is an effective trigger for switching SHS properties.
• Optimizing SHS applications requires understanding solvent behavior and process parameters.

Purpose of the Study:

• To develop a mathematical model for CO2-triggered SHS.
• To predict SHS behavior based on basicity and hydrophilicity.
• To guide the optimization of processes utilizing SHSs.

Main Methods:

• Mathematical modeling of two-liquid (amine solvent/water) and three-liquid systems.
• Inclusion of 1-octanol and toluene as third components for comparison.
• Analysis of partitioning data.

Main Results:

• The model successfully narrows the search for suitable SHS based on their fundamental properties.
• Predictive capabilities allow for optimization of extrinsic parameters like pressure and volume ratios.
• Comparison with different third components validates the model's applicability.

Conclusions:

• The developed mathematical model is a valuable tool for SHS research and development.
• It facilitates the rational design and efficient application of CO2-triggered SHSs.
• The model supports process optimization in terms of solvent selection and operational conditions.