The Structure of CaSO4 Nanorods: The Precursor of Gypsum
© 2019 American Chemical Society. Understanding the gypsum (CaSO4·2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline materials whose formation...
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2019
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/77065 |
| _version_ | 1848763811174023168 |
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| author | Stawski, T.M. Van Driessche, A.E.S. Besselink, R. Byrne, Emily Raiteri, Paolo Gale, Julian Benning, L.G. |
| author_facet | Stawski, T.M. Van Driessche, A.E.S. Besselink, R. Byrne, Emily Raiteri, Paolo Gale, Julian Benning, L.G. |
| author_sort | Stawski, T.M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2019 American Chemical Society. Understanding the gypsum (CaSO4·2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline materials whose formation does not follow classical nucleation and growth theories. The pathways involve transitory precursor cluster species, yet the actual structural properties of such clusters are not very well understood. Here, we show how in situ high-energy X-ray diffraction experiments and molecular dynamics (MD) simulations can be combined to derive the structure of small CaSO4 clusters, which are precursors of crystalline gypsum. We fitted several plausible structures to the derived pair distribution functions and explored their dynamic properties using unbiased MD simulations based on both rigid ion and polarizable force fields. Determination of the structure and (meta)stability of the primary species is important from both a fundamental and applied perspective; for example, this will allow for an improved design of additives for greater control of the nucleation pathway. |
| first_indexed | 2025-11-14T11:09:23Z |
| format | Journal Article |
| id | curtin-20.500.11937-77065 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:09:23Z |
| publishDate | 2019 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-770652020-06-08T05:37:47Z The Structure of CaSO4 Nanorods: The Precursor of Gypsum Stawski, T.M. Van Driessche, A.E.S. Besselink, R. Byrne, Emily Raiteri, Paolo Gale, Julian Benning, L.G. Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science MOLECULAR-DYNAMICS SIMULATIONS CALCIUM-SULFATE WATER CLUSTERS © 2019 American Chemical Society. Understanding the gypsum (CaSO4·2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline materials whose formation does not follow classical nucleation and growth theories. The pathways involve transitory precursor cluster species, yet the actual structural properties of such clusters are not very well understood. Here, we show how in situ high-energy X-ray diffraction experiments and molecular dynamics (MD) simulations can be combined to derive the structure of small CaSO4 clusters, which are precursors of crystalline gypsum. We fitted several plausible structures to the derived pair distribution functions and explored their dynamic properties using unbiased MD simulations based on both rigid ion and polarizable force fields. Determination of the structure and (meta)stability of the primary species is important from both a fundamental and applied perspective; for example, this will allow for an improved design of additives for greater control of the nucleation pathway. 2019 Journal Article http://hdl.handle.net/20.500.11937/77065 10.1021/acs.jpcc.9b04268 English http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/FL180100087 AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science MOLECULAR-DYNAMICS SIMULATIONS CALCIUM-SULFATE WATER CLUSTERS Stawski, T.M. Van Driessche, A.E.S. Besselink, R. Byrne, Emily Raiteri, Paolo Gale, Julian Benning, L.G. The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title | The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title_full | The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title_fullStr | The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title_full_unstemmed | The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title_short | The Structure of CaSO4 Nanorods: The Precursor of Gypsum |
| title_sort | structure of caso4 nanorods: the precursor of gypsum |
| topic | Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science MOLECULAR-DYNAMICS SIMULATIONS CALCIUM-SULFATE WATER CLUSTERS |
| url | http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/77065 |