Phase Diagram for Self-assembly of Amphiphilic Molecule C12E6 by Dissipative Particle Dynamics Simulation

TL;DR

This study uses dissipative particle dynamics simulations to explore how the phase structure of the amphiphilic molecule C12E6 depends on hydrophilicity, revealing transitions between lamellar, hexagonal, and micellar phases based on interaction parameters.

Contribution

It introduces a qualitative analysis of the hydrophilicity dependence of C12E6 phase structures using DPD simulations with varied interaction potentials.

Findings

Lamellar phase at x=-20

Hexagonal phase at x=0

Micellar phase at x=10

Abstract

In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present study, the hydrophilicity dependence of the phase structure was clarified qualitatively by varying the interaction potential between hydrophilic molecules and water molecules in a dissipative particle dynamics (DPD) simulation using the Jury model. By varying the coefficient of the interaction potential $x$ between hydrophilic beads and water molecules as x=-20, 0, 10, and 20, at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of phi=50% the phase structures grew to lamellar (x=-20), hexagonal (x=0), and micellar (x=10) phases. For x=20, phase separation occurs between hydrophilic beads and water molecules.