Article (Scientific journals)
Monolayers of hard rods on planar substrates: I. Equilibrium
Oettel, Martin; Klopotek, Miriam; Dixit, Mohit et al.
2016In Journal of Chemical Physics, 145, p. 074902
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Abstract :
[en] The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off-lattice model featuring spherocylinders with continuous positional and orientational degrees of freedom. Both models are treated using density functional theory and Monte Carlo simulations. Upon increasing the density of rods in the monolayer, there is a continuous ordering of the rods along the monolayer normal (“standing up” transition). The continuous transition also persists in the case of an external potential which favors flat-lying rods in the monolayer. This behavior is found in both the lattice and the continuum models. For the lattice model, we find very good agreement between the results from the specific DFT used (lattice fundamental measure theory) and simulations. The properties of lattice fundamental measure theory are further illustrated by the phase diagrams of bulk hard rods in two and three dimensions.
Research center :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physics
Author, co-author :
Oettel, Martin
Klopotek, Miriam
Dixit, Mohit ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Empting, Elco
Schilling, Tanja ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Hansen-Goos, H.
External co-authors :
yes
Language :
English
Title :
Monolayers of hard rods on planar substrates: I. Equilibrium
Publication date :
August 2016
Journal title :
Journal of Chemical Physics
ISSN :
1089-7690
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
145
Pages :
074902
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
FnR Project :
FNR9476226 - Film Growth, 2014 (01/07/2015-30/06/2018) - Jan Peter Felix Lagerwall
Funders :
University of Luxembourg - UL
Available on ORBilu :
since 24 August 2016

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