Title: Ordered structures formed by ultrasoft, anisometric particles
Other Titles: Bildung geordneter Strukturen durch ultraweiche, anisometrische Teilchen
Language: input.forms.value-pairs.iso-languages.en
Authors: Weißenhofer, Markus 
Qualification level: Diploma
Advisor: Kahl, Gerhard 
Issue Date: 2017
Weißenhofer, M. (2017). Ordered structures formed by ultrasoft, anisometric particles [Diploma Thesis, Technische Universität Wien]. reposiTUm. https://doi.org/10.34726/hss.2017.40052
Number of Pages: 77
Qualification level: Diploma
In this thesis a classical density functional theory approach was implemented in order to describe the formation of ordered structures of ultrasoft, anisometric particles. Using a mean-field ansatz for the functional, the single-particle density, which is assumed to be periodic and to be defined within a single unit cell, is obtained in an unrestricted optimization of this functional with respect to the density profile. For the optimization, a preconditioned conjugate gradient algorithm was implemented, which allows for a simultaneous minimization of the free energy with respect to the density profile and the lattice vectors. This numerical approach was used to study the impact of anisometry on the thermodynamic properties and the structures of an ultrasoft model system.
Keywords: Selbst-Organisation; klassische Dichtefunktionaltheorie
Self-assembly; classical density functional theory
URI: https://doi.org/10.34726/hss.2017.40052
DOI: 10.34726/hss.2017.40052
Library ID: AC14499944
Organisation: E136 - Institut für Theoretische Physik 
Publication Type: Thesis
Appears in Collections:Thesis

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