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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: Andreas Stein

Simulation Studies of Surfactant Assemblies Within the Confinement of Colloidal Crystals

Applications that involve host-guest interactions benefit substantially from the development of porous substrates. A combination of colloidal crystals and surfactants as templates provides a general means for producing hierarchically porous materials: macropores are templated from colloidal spheres and secondary mesopores within the macropore walls are formed by surfactant templates. In this regard, the arrangement of surfactant molecules within the confinement of colloidal crystals affects the architecture of the porous materials. A synthetic approach developed in the Stein research group has revealed that columnar mesopores can either run parallel to or nearly perpendicular to the spherical interfaces. Different mesopore orientations have a dramatic influence on mass transport, and therefore the precise control of the geometry is vital for applications involving host-guest reactions. The purpose of this project is to use computational methods to correlate the spatial relationship with surfactant-colloidal crystal interactions. Preliminary results from simulating the assembly of surfactant molecules on spherical surfaces have revealed that several factors affect the assembly behaviors, such as surfactant structure, surface affinity and strain imposed by the sphere. Current work involves using some of the factors to direct mesopores into desired geometries. The simulation is then interpreted and optimized in the context of experimental results.

Group Member

Fan Li, Graduate Student