Structure and interactions in micellar solutions: molecular simulations of pluronic L64 aqueous solutions.
Coarse-grained, implicit solvent molecular simulations have been conducted to investigate the structure and interactions of L64 Pluronic micelles in aqueous solutions. Simulations of an L64 solution beginning with monodisperse micelles (aggregation number Nagg = 40 chains) resulted in a narrow Gaussian distribution of Nagg centered around 40. While not fully equilibrated, this distribution supports the supposition that L64 micelles with Nagg = 40 are representative of the conditions considered and model employed. Detailed analysis of intramicellar monomers distribution and micelle shapes revealed that L64 micelles have a scalene ellipsoidal shape. Additional simulations of solutions containing 125 micelles constrained to have Nagg = 40 at polymer volume fractions of 0.024 and 0.110 were performed 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 that the micellar shape fluctuations are important in determining intermicellar interactions.
Bedrov
Dmitry
D
Department of Materials Science and Engineering, University of Utah, 122 S. Central Campus Drive, Salt Lake City, UT 84112, USA. bedrov@cluster2.mse.utah.edu
Smith
Grant D
GD
Yoon
Jinyong
J
D003198:Computer Simulation; D008823:Micelles; D008958:Models, Molecular; D016011:Normal Distribution; D020442:Poloxamer / Q000737:chemistry*; D012542:Scattering, Radiation; D012995:Solubility; D012996:Solutions / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D008823:Micelles; D012996:Solutions; D013501:Surface-Active Agents; D014867:Water; D020442:Poloxamer; C514452:pluronic L64