Mixed Micellization and Density Functional Theory (DFT) Studies on the Molecular Interactions between Gemini and...

Area of Science:

• Surfactant Chemistry
• Physical Chemistry
• Materials Science

Background:

• Gemini surfactants offer unique properties due to their structure.
• Non-ionic surfactants like Triton X-100 are widely used in various applications.
• Understanding mixed micellization is crucial for designing advanced formulations.

Purpose of the Study:

• To investigate the mixed micellization behavior of gemini surfactant G5 and non-ionic surfactant TX-100.
• To determine interaction parameters and thermodynamic properties of the mixed system.
• To elucidate the influence of TX-100 on gemini surfactant's counterion binding.

Main Methods:

• Conductometric technique to study micellization.
• Clint's theory and regular solution approximation for analyzing mixed micelles.
• Density Functional Theory (DFT) with PCM model for molecular interactions.

Main Results:

• Negative interaction parameter (β) indicating attractive forces between G5 and TX-100.
• Calculated activity coefficients and excess Gibbs free energy of mixed micelles.
• Reduced counterion binding of gemini surfactant in the presence of TX-100.

Conclusions:

• Gemini surfactant G5 and TX-100 exhibit synergistic attractive interactions in mixed micelles.
• TX-100 significantly affects the counterion binding of G5.
• DFT calculations support the observed molecular interactions in the mixed system.