2014
DOI: 10.1080/00268976.2014.968648
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Interfacial properties of linear molecules modelled by dimer near a hard wall. A Monte Carlo and a density functional theory investigation

Abstract: The density profile, g(x), and angular orientation function, , of a dimer molecule formed by two tangentially tethered hard spheres with both equal and different diameters, are studied by means of Monte Carlo (MC) simulation. Density functional theory (DFT) is used for the case where both sphere diameters are equal. For this case, the MC and DFT results for g(x) are in good agreement. At low densities, the contact value for g(x) is less than 1, its value at a large distance from the wall. This contrasts… Show more

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