3,509 research outputs found

    Sterically stabilized lock and key colloids: A self-consistent field theory study

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    A self-consistent field theory study of lock and key type interactions between sterically stabilized colloids in polymer solution is performed. Both the key particle and the lock cavity are assumed to have cylindrical shape, and their surfaces are uniformly grafted with polymer chains. The lock-key potential of mean force is computed for various model parameters, such as length of free and grafted chains, lock and key size matching, free chain volume fraction, grafting density, and various enthalpic interactions present in the system. The lock-key interaction is found to be highly tunable, which is important in the rapidly developing field of particle self-assembly

    Hydrophobic interactions with coarse-grained model for water

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    Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water, as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found

    Star Polymers Confined in a Nanoslit: A Simulation Test of Scaling and Self-Consistent Field Theories

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    The free energy cost of confining a star polymer where ff flexible polymer chains containing NN monomeric units are tethered to a central unit in a slit with two parallel repulsive walls a distance DD apart is considered, for good solvent conditions. Also the parallel and perpendicular components of the gyration radius of the star polymer, and the monomer density profile across the slit are obtained. Theoretical descriptions via Flory theory and scaling treatments are outlined, and compared to numerical self-consistent field calculations (applying the Scheutjens-Fleer lattice theory) and to Molecular Dynamics results for a bead-spring model. It is shown that Flory theory and self-consistent field (SCF) theory yield the correct scaling of the parallel linear dimension of the star with NN, ff and DD, but cannot be used for estimating the free energy cost reliably. We demonstrate that the same problem occurs already for the confinement of chains in cylindrical tubes. We also briefly discuss the problem of a free or grafted star polymer interacting with a single wall, and show that the dependence of confining force on the functionality of the star is different for a star confined in a nanoslit and a star interacting with a single wall, which is due to the absence of a symmetry plane in the latter case.Comment: 15 pages, 9 figures, LaTeX, to appear in Soft Matte