The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
- Publication type:
- Journal article
- Metadata:
-
- Autoren
- Alvaro Cimas
- Frederik Tielens
- Marialore Sulpizi
- Marie-Pierre Gaigeot
- Dominique Costa
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000337348600008&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1088/0953-8984/26/24/244106
- eISSN
- 1361-648X
- Externe Identifier
- Clarivate Analytics Document Solution ID: AJ0MS
- PubMed Identifier: 24863440
- ISSN
- 0953-8984
- Ausgabe der Veröffentlichung
- 24
- Zeitschrift
- JOURNAL OF PHYSICS-CONDENSED MATTER
- Schlüsselwörter
- amorphous silica
- water
- ab initio molecular dynamics
- geminal silanols
- Artikelnummer
- ARTN 244106
- Datum der Veröffentlichung
- 2014
- Status
- Published
- Titel
- The amorphous silica-liquid water interface studied by ab <i>initio</i> molecular dynamics (AIMD): local organization in global disorder
- Sub types
- Article
- Ausgabe der Zeitschrift
- 26
Data source: Web of Science (Lite)
- Other metadata sources:
-
- Autoren
- Álvaro Cimas
- Frederik Tielens
- Marialore Sulpizi
- Marie-Pierre Gaigeot
- Dominique Costa
- DOI
- 10.1088/0953-8984/26/24/244106
- eISSN
- 1361-648X
- ISSN
- 0953-8984
- Ausgabe der Veröffentlichung
- 24
- Zeitschrift
- Journal of Physics: Condensed Matter
- Online publication date
- 2014
- Paginierung
- 244106 - 244106
- Datum der Veröffentlichung
- 2014
- Status
- Published
- Herausgeber
- IOP Publishing
- Herausgeber URL
- http://dx.doi.org/10.1088/0953-8984/26/24/244106
- Datum der Datenerfassung
- 2020
- Titel
- The amorphous silica–liquid water interface studied by<i>ab initio</i>molecular dynamics (AIMD): local organization in global disorder
- Ausgabe der Zeitschrift
- 26
Data source: Crossref
- Abstract
- The structural organization of water at a model of amorphous silica-liquid water interface is investigated by ab initio molecular dynamics (AIMD) simulations at room temperature. The amorphous surface is constructed with isolated, H-bonded vicinal and geminal silanols. In the absence of water, the silanols have orientations that depend on the local surface topology (i.e. presence of concave and convex zones). However, in the presence of liquid water, only the strong inter-silanol H-bonds are maintained, whereas the weaker ones are replaced by H-bonds formed with interfacial water molecules. All silanols are found to act as H-bond donors to water. The vicinal silanols are simultaneously found to be H-bond acceptors from water. The geminal pairs are also characterized by the formation of water H-bonded rings, which could provide special pathways for proton transfer(s) at the interface. The first water layer above the surface is overall rather disordered, with three main domains of orientations of the water molecules. We discuss the similarities and differences in the structural organization of the interfacial water layer at the surface of the amorphous silica and at the surface of the crystalline (0 0 0 1) quartz surface.
- Addresses
- Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, LAMBE UMR CNRS 8587, Université d'Evry val d'Essonne, Blvd F Mitterrand, Bat. Maupertuis, 91025 Evry, France.
- Autoren
- Álvaro Cimas
- Frederik Tielens
- Marialore Sulpizi
- Marie-Pierre Gaigeot
- Dominique Costa
- DOI
- 10.1088/0953-8984/26/24/244106
- eISSN
- 1361-648X
- Externe Identifier
- PubMed Identifier: 24863440
- Open access
- false
- ISSN
- 0953-8984
- Ausgabe der Veröffentlichung
- 24
- Zeitschrift
- Journal of physics. Condensed matter : an Institute of Physics journal
- Schlüsselwörter
- Protons
- Water
- Silicon Dioxide
- Silanes
- Molecular Structure
- Hydrogen Bonding
- Surface Properties
- Quantum Theory
- Models, Molecular
- Molecular Dynamics Simulation
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2014
- Paginierung
- 244106
- Datum der Veröffentlichung
- 2014
- Status
- Published
- Datum der Datenerfassung
- 2014
- Titel
- The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 26
Data source: Europe PubMed Central
- Abstract
- The structural organization of water at a model of amorphous silica-liquid water interface is investigated by ab initio molecular dynamics (AIMD) simulations at room temperature. The amorphous surface is constructed with isolated, H-bonded vicinal and geminal silanols. In the absence of water, the silanols have orientations that depend on the local surface topology (i.e. presence of concave and convex zones). However, in the presence of liquid water, only the strong inter-silanol H-bonds are maintained, whereas the weaker ones are replaced by H-bonds formed with interfacial water molecules. All silanols are found to act as H-bond donors to water. The vicinal silanols are simultaneously found to be H-bond acceptors from water. The geminal pairs are also characterized by the formation of water H-bonded rings, which could provide special pathways for proton transfer(s) at the interface. The first water layer above the surface is overall rather disordered, with three main domains of orientations of the water molecules. We discuss the similarities and differences in the structural organization of the interfacial water layer at the surface of the amorphous silica and at the surface of the crystalline (0 0 0 1) quartz surface.
- Autoren
- Álvaro Cimas
- Frederik Tielens
- Marialore Sulpizi
- Marie-Pierre Gaigeot
- Dominique Costa
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/24863440
- DOI
- 10.1088/0953-8984/26/24/244106
- eISSN
- 1361-648X
- Ausgabe der Veröffentlichung
- 24
- Zeitschrift
- J Phys Condens Matter
- Schlüsselwörter
- Hydrogen Bonding
- Models, Molecular
- Molecular Dynamics Simulation
- Molecular Structure
- Protons
- Quantum Theory
- Silanes
- Silicon Dioxide
- Surface Properties
- Water
- Sprache
- eng
- Country
- England
- Paginierung
- 244106
- Datum der Veröffentlichung
- 2014
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2015
- Titel
- The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 26
Data source: PubMed
- Beziehungen:
-