We have applied the formalism of classical density functional theory to study the shape and the orientation of the density profiles rho(r) formed by aspherical, ultrasoft particles. For simplicity we have considered particles with an elliptic shape, characterised by an aspect ratio lambda. The rho(r)’s are obtained via the minimisation of the grand-potential functional Omega[rho], for which we have used a mean-field format. The optimisation of Omega[rho] 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 80^3 grid points. Keeping the temperature fixed and varying the chemical potential and lambda, we have investigated the impact of these parameters on the density profile.
|Titolo:||Ordered structures formed by ultrasoft, aspherical particles|
PINI, DAVIDE ENRICO (Secondo)
|Parole Chiave:||classical density functional theory; ultrasoft particles; aspherical interactions|
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||7-ago-2018|
|Digital Object Identifier (DOI):||10.1080/00268976.2018.1503353|
|Appare nelle tipologie:||01 - Articolo su periodico|