Reference : Monolayers of hard rods on planar substrates: I. Equilibrium
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/28225
Monolayers of hard rods on planar substrates: I. Equilibrium
English
Oettel, Martin []
Klopotek, Miriam []
Dixit, Mohit mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Empting, Elco []
Schilling, Tanja mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Hansen-Goos, H. []
Aug-2016
Journal of Chemical Physics
American Institute of Physics
145
074902
Yes (verified by ORBilu)
International
0021-9606
1089-7690
New York
NY
[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.
University of Luxembourg: High Performance Computing - ULHPC
University of Luxembourg - UL
http://hdl.handle.net/10993/28225
10.1063/1.4960618
http://dx.doi.org/10.1063/1.4960618
FnR ; FNR9476226 > Tanja Schilling > film growth > Crystalline thin lm growth in anisotropic mixtures: a combined ap-proach by experiment, theory and simulation > 01/07/2015 > 30/06/2018 > 2015

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