Interfacial properties of linear molecules modelled by dimer near a hard wall. A Monte Carlo and a density functional theory investigation

摘要: The density profile, g(x), and angular orientation function, , of a dimer molecule formed by two tangentially tethered hard spheres with both equal different diameters, are studied means Monte Carlo (MC) simulation. Density functional theory (DFT) is used for the case where sphere diameters equal. For this case, MC DFT results g(x) in good agreement. At low densities, contact value less than 1, its at large distance from wall. This contrasts monomer hard-sphere fluid, always greater or to 1. result consequence hindered rotation dimers near wall what lowers their entropy comparison bulk. conjecture confirmed our studies unequal size.