Tuesday, November 6, 2007 - 1:30 PM
263d

Structure Of Pluronic Solutions. A Multiscale Modeling Study

Dmitry Bedrov and Grant D. Smith. Materials Science & Engineering, University of Utah, 122 S. Central Campus Dr., Rm 304, Salt Lake City, UT 84112

Coarse-grained, implicit solvent molecular simulations have been conducted to investigate the structure and interactions of L64 Pluronic micelles in aqueous solutions. Detailed analysis of intra-micellar monomers distribution and micelle shapes revealed that L64 micelles have a scalene ellipsoidal shape. Simulations containing 125 micelles each consisting of 40 chains have been conducted at polymer volume fractions of 0.024 and 0.110 to study micelle-micelle structure factor, single micelle form factor, and total scattering intensity. The ability of various models utilized in analysis of scattering profiles in micellar solutions to describe the structure of the model L64 solutions was investigated. Investigation of the potential of mean force between two micelles reveals that the interactions between micelles are repulsive but on a length scale smaller than the mean micelle diameter, indicating the micellar shape fluctuations are important in determining inter micellar interactions.