Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery

Area of Science:

• Surface Science
• Colloid and Surface Chemistry
• Computational Chemistry

Background:

• Surfactant self-assembly at interfaces is crucial for many applications.
• Understanding these aggregation processes is key to optimizing their use.

Purpose of the Study:

• Investigate the self-aggregation of sodium dodecyl sulfate (SDS) at a mica-water interface using molecular dynamics simulations.
• Characterize the structural and thermodynamic properties of SDS aggregates near a surface.
• Model a pathway for surfactant-based targeted delivery systems.

Main Methods:

• Molecular dynamics (MD) simulations.
• Calculation of structural properties: density profiles, radial distribution functions.
• Calculation of thermodynamic properties: excess entropy, second virial coefficient.

Main Results:

• SDS molecules form distinct aggregated structures at the mica-water interface, dependent on surface concentration.
• Detailed structural and thermodynamic properties of these aggregates were quantified.
• Changes in free energy and aggregate shape (radius of gyration) during surface approach were analyzed.

Conclusions:

• The study elucidates the mechanism of SDS self-aggregation at a solid-liquid interface.
• The findings provide a foundation for designing advanced surfactant-based targeted delivery systems.
• Computational modeling offers valuable insights into complex interfacial phenomena.