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Molecular arrangements and conformations of the alkyl chains in spherical micelles and droplets

机译:Molecular arrangements and conformations of the alkyl chains in spherical micelles and droplets

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We have modeled two systems of spherical micelles and ofnhyphen;alkane droplets, each consisting of 52 molecules comprised by 13 units each in a spherical region of approximately 1.6 nm radius, by the Monte Carlo simulation method. The simulated model micelle exhibits the distribution of chain segments in good agreement with the results of neutron scattering and NMR experiments on micelles having similar compositions. Both the micelle and the droplet models show that the segments in the interior of the chains tend to stay away from the interfaces, resulting in enhanced chainhyphen;end densities at the surface region. Moreover, chain segments in contact with the interface tend to orient along the interface,thus exhibiting negative order parameters with respect to the radius vector. Despite this local anisotropic orientation, however, the average conformation of the alkyl groups is only slightly different from that of the unperturbed randomhyphen;coil model.

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