COLL 26 |
| Surfactant aqueous solutions show rich phase behaviors including micelle, hexagonal, lamellar, and cubic phases. To exploit such surfactant self-assembly on the molecular level, a coarse-grained molecular dynamics (CG-MD) simulation is quite useful. We present here a novel CG model, which is developed to reproduce several key properties including surface/interfacial tension, density, hydration free energy, compressibility as well as distribution functions calculated from all-atomic MD trajectories. A major advantage of the new CG model is its applicability not only to the bulk aqueous solution but also to systems including air/water and oil/water interfaces. We demonstrate several applications of the CG model including a spontaneous cubic phase formation in a confined surfactant aqueous solution and a phase transition from hexagonal to lamellar. |
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Surfactant Self-Assembly
9:00 AM-12:15 PM, Sunday, August 19, 2007 BCEC -- 153B, Oral
Division of Colloid & Surface Chemistry |