Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles
Compared with macroscopic surfaces, the structure of water around nanoparticles is difficult to probe directly. We used molecular dynamics simulations to investigate the effects of particle size and morphology on the time-averaged structure and the dynamics of water molecules around two sizes of hem...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
Pergamon-Elsevier Science Ltd
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/9614 |
| _version_ | 1848746000258170880 |
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| author | Spagnoli, Dino Gilbert, B. Waychunas, G. Banfield, J. |
| author_facet | Spagnoli, Dino Gilbert, B. Waychunas, G. Banfield, J. |
| author_sort | Spagnoli, Dino |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Compared with macroscopic surfaces, the structure of water around nanoparticles is difficult to probe directly. We used molecular dynamics simulations to investigate the effects of particle size and morphology on the time-averaged structure and the dynamics of water molecules around two sizes of hematite (a-Fe2O3) nanoparticles. Interrogation of the simulations via atomic density maps, radial distribution functions and bound water residence times provide insight into the relationships between particle size and morphology and the behavior of interfacial water. Both 1.6 and 2.7 nm particles are predicted to cause the formation of ordered water regions close to the nanoparticle surface, but the extent of localization and ordering, the connectivity between regions of bound water, and the rates of molecular exchange between inner and outer regions are all affected by particle size and morphology. These findings are anticipated to be relevant to understanding the rates of interfacial processes involving water exchange and the transport of aqueous ions to surface sites. |
| first_indexed | 2025-11-14T06:26:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-9614 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:26:17Z |
| publishDate | 2009 |
| publisher | Pergamon-Elsevier Science Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-96142018-03-29T09:05:56Z Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles Spagnoli, Dino Gilbert, B. Waychunas, G. Banfield, J. Compared with macroscopic surfaces, the structure of water around nanoparticles is difficult to probe directly. We used molecular dynamics simulations to investigate the effects of particle size and morphology on the time-averaged structure and the dynamics of water molecules around two sizes of hematite (a-Fe2O3) nanoparticles. Interrogation of the simulations via atomic density maps, radial distribution functions and bound water residence times provide insight into the relationships between particle size and morphology and the behavior of interfacial water. Both 1.6 and 2.7 nm particles are predicted to cause the formation of ordered water regions close to the nanoparticle surface, but the extent of localization and ordering, the connectivity between regions of bound water, and the rates of molecular exchange between inner and outer regions are all affected by particle size and morphology. These findings are anticipated to be relevant to understanding the rates of interfacial processes involving water exchange and the transport of aqueous ions to surface sites. 2009 Journal Article http://hdl.handle.net/20.500.11937/9614 10.1016/j.gca.2009.04.005 Pergamon-Elsevier Science Ltd restricted |
| spellingShingle | Spagnoli, Dino Gilbert, B. Waychunas, G. Banfield, J. Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title | Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title_full | Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title_fullStr | Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title_full_unstemmed | Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title_short | Prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| title_sort | prediction of the effects of size and morphology on the structure of water around hematite nanoparticles |
| url | http://hdl.handle.net/20.500.11937/9614 |