Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects
| Autor: | Christophe Raynaud, Odile Eisenstein, Simona Ispas, Stéphanie Halbert |
|---|---|
| Přispěvatelé: | Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Surface (mathematics)
Range (particle radiation) Chemistry 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis 0104 chemical sciences Amorphous solid [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Molecular dynamics Chemical physics Materials Chemistry 0210 nano-technology ComputingMilieux_MISCELLANEOUS |
| Zdroj: | New Journal of Chemistry New Journal of Chemistry, 2017, 42 (2), pp.1356-1367. ⟨10.1039/C7NJ03922K⟩ New Journal of Chemistry, Royal Society of Chemistry, 2017, 42 (2), pp.1356-1367. ⟨10.1039/C7NJ03922K⟩ |
| ISSN: | 1144-0546 1369-9261 |
| Popis: | Molecular dynamics (MD) calculations using two effective pair potentials BKS and CHIK have been carried out to represent the structures of the amorphous dehydroxylated silica surface in liquid (3400 and 2500 K) and glassy (1000 and 300 K) states. Previous studies have shown that CHIK performs better to represent the properties of bulk silica and this may result from the different values of the Si–O and O–O parameters, as well as from an additional Si⋯Si short range interaction term. The two potentials show similar trends in the change of structures upon going from the internal to the surface parts of the samples. However, the additional flexibility, likely due to the presence of the Si⋯Si short range interaction, relative to BKS, results in a surface which has overall more defects like in particular small 2-membered rings (SiO2)2 and dangling Si–O bonds. This cumulated density of defects corresponds qualitatively to the density of functionalized Si–OH obtained experimentally. This study shows that CHIK gives a good representation of the silica surface. |
| Databáze: | OpenAIRE |
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