Show simple item record

dc.contributor.author
Niu, Haiyang
dc.contributor.author
Piaggi, Pablo M.
dc.contributor.author
Invernizzi, Michele
dc.contributor.author
Parrinello, Michele
dc.date.accessioned
2018-06-19T10:54:59Z
dc.date.available
2018-06-08T06:57:51Z
dc.date.available
2018-06-19T10:54:59Z
dc.date.issued
2018-05-22
dc.identifier.issn
0027-8424
dc.identifier.issn
1091-6490
dc.identifier.other
10.1073/pnas.1803919115
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/268449
dc.identifier.doi
10.3929/ethz-b-000268449
dc.description.abstract
Silica is one of the most abundant minerals on Earth and is widely used in many fields. Investigating the crystallization of liquid silica by atomic simulations is of great importance to understand the crystallization mechanism; however, the high crystallization barrier and the tendency of silica to form glasses make such simulations very challenging. Here we have studied liquid silica crystallization to β-cristobalite with metadynamics, using X-ray diffraction (XRD) peak intensities as collective variables. The frequent transitions between solid and liquid of the biased runs demonstrate the highly successful use of the XRD peak intensities as collective variables, which leads to the convergence of the free-energy surface. By calculating the difference in free energy, we have estimated the melting temperature of β-cristobalite, which is in good agreement with the literature. The nucleation mechanism during the crystallization of liquid silica can be described by classical nucleation theory.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
National Academy of Sciences
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject
silica
en_US
dc.subject
crystallization
en_US
dc.subject
metadynamics
en_US
dc.subject
free-energy calculations
en_US
dc.subject
classical nucleation theory
en_US
dc.title
Molecular dynamics simulations of liquid silica crystallization
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
dc.date.published
2018-05-07
ethz.journal.title
Proceedings of the National Academy of Sciences of the United States of America
ethz.journal.volume
115
en_US
ethz.journal.issue
21
en_US
ethz.journal.abbreviated
PNAS
ethz.pages.start
5348
en_US
ethz.pages.end
5352
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.scopus
ethz.publication.place
Washington, DC
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::03575 - Parrinello, Michele / Parrinello, Michele
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::03575 - Parrinello, Michele / Parrinello, Michele
ethz.date.deposited
2018-06-08T06:57:59Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2018-06-19T10:55:04Z
ethz.rosetta.lastUpdated
2018-12-02T11:28:43Z
ethz.rosetta.exportRequired
true
ethz.rosetta.versionExported
true
ethz.COinS
ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.atitle=Molecular%20dynamics%20simulations%20of%20liquid%20silica%20crystallization&rft.jtitle=Proceedings%20of%20the%20National%20Academy%20of%20Sciences%20of%20the%20United%20States%20of%20America&rft.date=2018-05-22&rft.volume=115&rft.issue=21&rft.spage=5348&rft.epage=5352&rft.issn=0027-8424&1091-6490&rft.au=Niu,%20Haiyang&Piaggi,%20Pablo%20M.&Invernizzi,%20Michele&Parrinello,%20Michele&rft.genre=article&
 Search via SFX

Files in this item

Thumbnail

Publication type

Show simple item record