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- W1963912897 abstract "We present the results of an atomistic molecular dynamics simulation based on the AMBER/OPLS force field applied to segments of isolated one-dimensional micelles, 2,3,6,7,10,11-hexakis(1,4,7-trioxaoctyl)triphenylene, in aqueous solution using the SPC/E water model. The quantities which we study include the intramicellar monomer structure and dynamics, e.g., the equilibrium monomer−monomer separation along the micelle as well as the rotational dynamics of the monomers. We also study the micelle−water interface, which yields the effective micellar diameter, and the flexibility of the micelle in terms of its persistence length as a function of temperature. In addition, we determine the micelle size distribution at low concentrations via the free enthalpy gain per monomer−monomer contact using a hydration shell model in combination with thermodynamic integration." @default.
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- W1963912897 date "1996-01-01" @default.
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- W1963912897 title "Molecular Dynamics Simulation of a Micellar System: 2,3,6,7,10,11-Hexakis(1,4,7-trioxaoctyl)triphenylene in Water" @default.
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- W1963912897 doi "https://doi.org/10.1021/jp953790l" @default.
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