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

Hiroaki Nakamura·Yuichi Tamura
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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.

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Hiroaki Nakamura, Yuichi Tamura. 2006-04-12. Phase Diagram for Self-assembly of Amphiphilic Molecule C12E6 by Dissipative Particle Dynamics Simulation. https://doi.org/10.1016/j.cpc.2005.03.033

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