Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable...

Area of Science:

• Soft matter physics
• Computational chemistry
• Materials science

Background:

• Dissipative Particle Dynamics (DPD) is a coarse-grained simulation method.
• DPD is effective for studying soft matter systems.
• Predicting surfactant phase diagrams is crucial for material design.

Purpose of the Study:

• To investigate the transferability of DPD models for anionic surfactant phase diagrams.
• To optimize DPD parameters for accurate phase diagram prediction.
• To assess DPD's applicability to sodium dodecyl sulfate (SDS) and linear alkylbenzene sulfonates (LAS).

Main Methods:

• Fast parameter sweeps were used to optimize DPD parameters.
• DPD simulations were performed for SDS and LAS isomers.
• Isosurfaces of surfactant head groups were analyzed using the second moment (M).

Main Results:

• DPD parameters accurately represent phase diagrams for SDS and LAS isomers.
• High transferability of DPD parameters was observed for alkyl ether sulfates (AES).
• Simulated lamellar layer spacing agreed well with experimental data.

Conclusions:

• DPD is a reliable method for predicting anionic surfactant phase diagrams.
• The developed DPD parameters demonstrate broad transferability.
• Lyotropic liquid crystalline phases can be characterized using isosurface analysis and radial distribution functions.