Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study
The thermally induced transformation of kaolinite to metakaolin is simulated using molecular dynamics through a step-wise dehydroxylation approach. The simulation shows that the removal ofstructural water through dehydroxylation produces a distortion or buckling effect in the 1 : 1 Al-Si layers, whi...
| Main Authors: | , , , |
|---|---|
| Format: | Journal Article |
| Published: |
The Royal Society of Chemistry
2011
|
| Online Access: | http://hdl.handle.net/20.500.11937/10881 |
| _version_ | 1848747655551778816 |
|---|---|
| author | Sperinck, Shani Raiteri, Paolo Marks, Nigel Wright, Kathleen |
| author_facet | Sperinck, Shani Raiteri, Paolo Marks, Nigel Wright, Kathleen |
| author_sort | Sperinck, Shani |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The thermally induced transformation of kaolinite to metakaolin is simulated using molecular dynamics through a step-wise dehydroxylation approach. The simulation shows that the removal ofstructural water through dehydroxylation produces a distortion or buckling effect in the 1 : 1 Al-Si layers, which is due to the migration of the aluminium into vacant sites provided by the inter-layerspacing. The structural change is characterized by a loss of crystallinity and a concomitant change in aluminium coordination from octahedral to tetrahedral, with this study confirming the presence of 5-fold aluminium within the metakaolin structure. The degree and probability of Al migration are proportional to the amount of local disorder within the structure, which is governed by the degree oflocal hydroxyl group loss. This results in the formation of aluminium clusters within the layers. This study proposes that instead of a uniform structure, metakaolin exhibits regions of differing aluminium concentrations, which can have major effects in the reaction chemistry at those sites. |
| first_indexed | 2025-11-14T06:52:36Z |
| format | Journal Article |
| id | curtin-20.500.11937-10881 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:52:36Z |
| publishDate | 2011 |
| publisher | The Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-108812017-09-13T16:04:16Z Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study Sperinck, Shani Raiteri, Paolo Marks, Nigel Wright, Kathleen The thermally induced transformation of kaolinite to metakaolin is simulated using molecular dynamics through a step-wise dehydroxylation approach. The simulation shows that the removal ofstructural water through dehydroxylation produces a distortion or buckling effect in the 1 : 1 Al-Si layers, which is due to the migration of the aluminium into vacant sites provided by the inter-layerspacing. The structural change is characterized by a loss of crystallinity and a concomitant change in aluminium coordination from octahedral to tetrahedral, with this study confirming the presence of 5-fold aluminium within the metakaolin structure. The degree and probability of Al migration are proportional to the amount of local disorder within the structure, which is governed by the degree oflocal hydroxyl group loss. This results in the formation of aluminium clusters within the layers. This study proposes that instead of a uniform structure, metakaolin exhibits regions of differing aluminium concentrations, which can have major effects in the reaction chemistry at those sites. 2011 Journal Article http://hdl.handle.net/20.500.11937/10881 10.1039/c0jm01748e The Royal Society of Chemistry fulltext |
| spellingShingle | Sperinck, Shani Raiteri, Paolo Marks, Nigel Wright, Kathleen Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title | Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title_full | Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title_fullStr | Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title_full_unstemmed | Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title_short | Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study |
| title_sort | dehydroxylation of kaolinite to metakaolin - a molecular dynamics study |
| url | http://hdl.handle.net/20.500.11937/10881 |