Supramolecule Structure for Amphiphilic Molecule by Dissipative Particle Dynamics Simulation

TL;DR

This study uses dissipative particle dynamics to simulate the self-assembly of amphiphilic molecules, reproducing phase diagrams and revealing differences in formation times of various mesophases.

Contribution

It applies a modified Jury model within DPD to simulate mesophase formation, confirming phase diagrams and providing insights into phase formation times.

Findings

Reproduced Jury's phase diagram for AB-dimers in solution.

Found longer formation time for hexagonal phase compared to lamellar phase.

Validated DPD simulation as effective for mesophase structure prediction.

Abstract

Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted Jury, S. et al. "Simulation of amphiphilic mesophases using dissipative particle dynamics," Phys. Chem. Chem. Phys. vol.1(1999) pp. 2051-2056, which represents mechanics of self-assembly for surfactant hexaethylene glycol dodecyl ether (C12E6) and water(H2 O). The same phase diagram as Jury's result was obtained. We also found that it takes a longer time to form the hexagonal phase (H1) than to form the lamellar phase (Lalpha).