<div class="csl-bib-body">
<div class="csl-entry">Wagner, S., Baumketner, A., & Kahl, G. (2022, July 4). <i>Entropic differences between lattices formed by hard ellipses</i> [Poster Presentation]. New Frontiers in Liquid Matter, Paris, France. http://hdl.handle.net/20.500.12708/153678</div>
</div>
-
dc.identifier.uri
http://hdl.handle.net/20.500.12708/153678
-
dc.description.abstract
Hard ellipses in a two-dimensional setup and at high packing fractions show an intricate variety of possible lattice conformations [1]. These structures all emerge from a hexagonal arrangement of discs via suitable deformations along a chosen axis. We characterize the resulting lattice types by two parameters, namely ω and τ, which specify orientational and positional order of the particles.
We show that for ellipses with aspect ratio κ = 2 only two relevant lattice types survive within the plethora of possible ordered configurations. Our simulation-based investigations rely on lattice-switch Monte Carlo moves, so that the underlying parameter space of lattice configurations is directly probed. By investigating the entropic landscape we find that ordered lattice types characterized either by ω = 0◦ - named the diagonal lattice state - or ω = 30◦ - named the parallel lattice state - are the most stable ones.
In an effort to find the true ground state, i.e. the global entropy-maximum, the exact entropic difference between the parallel and diagonal state is computed. We achieve this with the help of complementary computational methods, such as a Potential Mean Force Method in combination with the Reweighting Histogram Technique [2] as well as the Einstein Crystal Method [3]. Our results show that the diagonal lattice-state is entropically favoured over the parallel one for systems sizes of up to sizes of approximately 400 particles. We find evidence that this entropic difference persists also in the thermodynamic limit.
References
[1]J. Vieillard‐Baron, The Journal of Chemical Physics, 56, 4729-4744 (1972)
[2]G. Torrie, J. Valleau, Journal of Computational Physics, 23, 187-199 (1977)
[3]C. Vega, E. Noya, The Journal of Chemical Physics, 127, 154113 (2007)
en
dc.language.iso
en
-
dc.subject
Colloids
en
dc.subject
Ellipses
en
dc.subject
Lattices
en
dc.title
Entropic differences between lattices formed by hard ellipses
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.contributor.affiliation
Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Ukraine
-
dc.type.category
Poster Presentation
-
tuw.researchinfrastructure
Vienna Scientific Cluster
-
tuw.researchTopic.id
C6
-
tuw.researchTopic.id
C1
-
tuw.researchTopic.name
Modeling and Simulation
-
tuw.researchTopic.name
Computational Materials Science
-
tuw.researchTopic.value
50
-
tuw.researchTopic.value
50
-
tuw.publication.orgunit
E136 - Institut für Theoretische Physik
-
tuw.event.name
New Frontiers in Liquid Matter
en
tuw.event.startdate
04-07-2022
-
tuw.event.enddate
08-07-2022
-
tuw.event.online
On Site
-
tuw.event.type
Event for scientific audience
-
tuw.event.place
Paris
-
tuw.event.country
FR
-
tuw.event.institution
CEMCAM
-
tuw.event.presenter
Wagner, Susanne
-
wb.sciencebranch
Physik, Astronomie
-
wb.sciencebranch.oefos
1030
-
wb.sciencebranch.value
100
-
item.languageiso639-1
en
-
item.openairetype
conference poster not in proceedings
-
item.grantfulltext
none
-
item.fulltext
no Fulltext
-
item.cerifentitytype
Publications
-
item.openairecristype
http://purl.org/coar/resource_type/c_18co
-
crisitem.author.dept
E141-07 - Forschungsbereich Quantum Metrology
-
crisitem.author.dept
Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine
