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dc.contributor.author
Kulakova, Lina
dc.contributor.author
Arampatzis, Georgios
dc.contributor.author
Angelikopoulos, Panagiotis
dc.contributor.author
Hadjidoukas, Panagiotis
dc.contributor.author
Papadimitriou, Costas
dc.contributor.author
Koumoutsakos, Petros
dc.date.accessioned
2018-01-15T17:00:24Z
dc.date.available
2017-12-12T05:23:26Z
dc.date.available
2018-01-15T17:00:24Z
dc.date.issued
2017
dc.identifier.other
10.1038/s41598-017-16314-4
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/220009
dc.identifier.doi
10.3929/ethz-b-000220009
dc.description.abstract
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The LJ potential models atomistic attraction and repulsion with century old prescribed parameters (q = 6, p = 12, respectively), originally related by a factor of two for simplicity of calculations. We propose the inference of the repulsion exponent through Hierarchical Bayesian uncertainty quantification We use experimental data of the radial distribution function and dimer interaction energies from quantum mechanics simulations. We find that the repulsion exponent p ≈ 6.5 provides an excellent fit for the experimental data of liquid argon, for a range of thermodynamic conditions, as well as for saturated argon vapour. Calibration using the quantum simulation data did not provide a good fit in these cases. However, values p ≈ 12.7 obtained by dimer quantum simulations are preferred for the argon gas while lower values are promoted by experimental data. These results show that the proposed LJ 6-p potential applies to a wider range of thermodynamic conditions, than the classical LJ 6-12 potential. We suggest that calibration of the repulsive exponent in the LJ potential widens the range of applicability and accuracy of MD simulations.
en_US
dc.language.iso
en
en_US
dc.publisher
Nature Publishing Group
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.title
Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
dc.date.published
2017-11-29
ethz.journal.title
Scientific Reports
ethz.journal.volume
7
en_US
ethz.pages.start
16576
en_US
ethz.size
10 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
London
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::03499 - Koumoutsakos, Petros / Koumoutsakos, Petros
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::03499 - Koumoutsakos, Petros / Koumoutsakos, Petros
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00003 - Schulleitung und Dienste::00030 - Bereich Rektorat / Domain Rectorate::02803 - Collegium Helveticum / Collegium Helveticum
ethz.date.deposited
2017-12-12T05:24:03Z
ethz.source
WOS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2018-01-15T17:00:31Z
ethz.rosetta.lastUpdated
2019-01-02T11:23:10Z
ethz.rosetta.exportRequired
true
ethz.rosetta.versionExported
true
ethz.COinS
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