Mesoscale Simulation of Amphiphlic Molecules by VR Network

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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(H2O). 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 (La).As the second step, 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 xbetween 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 φ=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.