Dependence of self-assembled amphiphile structure on interaction between hydrophilic groups

TL;DR

This study uses dissipative particle dynamics simulations to explore how the interaction strength between hydrophilic groups affects the phase structure of amphiphilic molecules, revealing water's crucial role in aggregation.

Contribution

It investigates the influence of hydrophilic group interactions on amphiphile phase structures, highlighting water's role in aggregation, extending previous research on hydrophilicity effects.

Findings

Hexagonal and micellar phases observed at different interaction strengths

Water significantly influences A-B dimer aggregation

Interaction between hydrophilic groups has a weaker effect than water interactions

Abstract

In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and water(aAA) in a dissipative particle dynamics (DPD) simulation using the Jury model. In the present paper, we perform another DPD simulation using the previous model to investigate the dependence of the interaction potential between adjacent hydrophilic groups on the phase structure. By varying the coefficient of the interaction potential between adjacent hydrophilic groups aAA (aAA=15,25,40, and 250) at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of phi=50%, hexagonal (aAA=14,25,40) and micellar (aAA=250) phases were observed. In comparison with the previous results, the dependence of the A-B dimer's shape on aAA was determined to be weaker than that on aAA. Therefore, it is concluded that the solvent water W plays an important role in aggregation of the A-B dimers.