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.

Ordered structures formed by ultrasoft, aspherical particles / M. Weissenhofer, D. Pini, G. Kahl. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - (2018 Aug 07). [Epub ahead of print]

Ordered structures formed by ultrasoft, aspherical particles

D. Pini
Secondo
;
2018

Abstract

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.
classical density functional theory; ultrasoft particles; aspherical interactions
Settore FIS/03 - Fisica della Materia
7-ago-2018
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/584883
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