dc.contributor.author
Guo, Xiang Yang
dc.contributor.author
Watermann, Tobias
dc.contributor.author
Keane, Shane
dc.contributor.author
Allolio, Christoph
dc.contributor.author
Sebastiani, Daniel
dc.date.accessioned
2018-06-08T04:14:34Z
dc.date.available
2014-03-13T18:25:26.876Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/16881
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-21062
dc.description.abstract
We investigate the anomalous structure and hydrogen bond network of water
molecules confined inside a silica nanopore (MCM-41 type). In addition to
geometric data, we use proton NMR chemical shifts as a measure for the
strength of the H-bonding network. We compute the 1H NMR shifts of confined
water based on a first principle approach in the framework of density
functional perturbation theory under periodic boundary conditions. The
hydrophilic character of the silica is well manifested in the water density
profile. Our calculations illustrate both the modifications of the 1H NMR
chemical shifts of the water with respect to bulk water and a considerable
slowing down of water diffusion. In the vicinity of silanols, weakly hydrogen
bonded liquid water is observed, while at the center region of the pore, the
hydrogen bonding network is enhanced with respect to bulk water.
en
dc.rights.uri
http://www.degruyter.com/dg/page/576/repository-policy
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik
dc.title
First Principles Calculations of NMR Chemical Shifts of Liquid Water at an
Amorphous Silica Interface
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Zeitschrift für Physikalische Chemie. - 226 (2012), 11/12, S. 1415-1424
dc.identifier.sepid
25019
dcterms.bibliographicCitation.doi
10.1524/zpch.2012.0290
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1524/zpch.2012.0290
refubium.affiliation
Physik
de
refubium.affiliation.other
Institut für Theoretische Physik
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refubium.mycore.fudocsId
FUDOCS_document_000000019885
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000003247
dcterms.accessRights.openaire
open access
dcterms.isPartOf.issn
0942-9352