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ABSTRACT We have applied the formalism of classical density functional theory to study the shape and the orientation of the density profiles formed by aspherical, ultrasoft particles. For simplicity we… Click to show full abstract
ABSTRACT We have applied the formalism of classical density functional theory to study the shape and the orientation of the density profiles formed by aspherical, ultrasoft particles. For simplicity we have considered particles with an elliptic shape, characterised by an aspect ratio λ. The 's are obtained via the minimisation of the grand-potential functional , for which we have used a mean-field format. The optimisation of is numerically realised in a free (i.e. unbiased) manner minimising the functional with respect to the density profile, which we have discretised in the unit cell of the lattice on 803 grid points. Keeping the temperature fixed and varying the chemical potential and λ, we have investigated the impact of these parameters on the density profile. GRAPHICAL ABSTRACT
Journal Title: Molecular Physics
Year Published: 2018
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