Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces
© 2019 American Chemical Society. Advances in atomic force microscopy (AFM) in water have enabled the study of hydration layer structures on crystal surfaces, and in a recent study on dolomite (CaMg(CO3)2), chemical sensitivity was demonstrated by observing significant differences in force-distance...
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2019
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| Online Access: | http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/77069 |
| _version_ | 1848763812247764992 |
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| author | Reischl, Bernhard Raiteri, Paolo Gale, Julian Rohl, Andrew |
| author_facet | Reischl, Bernhard Raiteri, Paolo Gale, Julian Rohl, Andrew |
| author_sort | Reischl, Bernhard |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2019 American Chemical Society. Advances in atomic force microscopy (AFM) in water have enabled the study of hydration layer structures on crystal surfaces, and in a recent study on dolomite (CaMg(CO3)2), chemical sensitivity was demonstrated by observing significant differences in force-distance curves over the calcium and magnesium ions in the surface. Here, we present atomistic molecular dynamics simulations of a hydration layer structure and dynamics on the (101 4) surfaces of dolomite, calcite (CaCO3), and magnesite (MgCO3), as well as simulations of AFM imaging on these three surfaces with a model silica tip. Our results confirm that it should be possible to distinguish between water molecules coordinating the calcium and magnesium ions in dolomite, and the details gleaned from the atomistic simulations enable us to clarify the underlying imaging mechanism in the AFM experiments. |
| first_indexed | 2025-11-14T11:09:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-77069 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:09:24Z |
| publishDate | 2019 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-770692021-01-08T07:54:28Z Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces Reischl, Bernhard Raiteri, Paolo Gale, Julian Rohl, Andrew Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science MOLECULAR-DYNAMICS SIMULATIONS AQUEOUS-SOLUTION WATER RESOLUTION LIQUID GROWTH TEMPERATURE CARBONATE EXCHANGE MODEL © 2019 American Chemical Society. Advances in atomic force microscopy (AFM) in water have enabled the study of hydration layer structures on crystal surfaces, and in a recent study on dolomite (CaMg(CO3)2), chemical sensitivity was demonstrated by observing significant differences in force-distance curves over the calcium and magnesium ions in the surface. Here, we present atomistic molecular dynamics simulations of a hydration layer structure and dynamics on the (101 4) surfaces of dolomite, calcite (CaCO3), and magnesite (MgCO3), as well as simulations of AFM imaging on these three surfaces with a model silica tip. Our results confirm that it should be possible to distinguish between water molecules coordinating the calcium and magnesium ions in dolomite, and the details gleaned from the atomistic simulations enable us to clarify the underlying imaging mechanism in the AFM experiments. 2019 Journal Article http://hdl.handle.net/20.500.11937/77069 10.1021/acs.jpcc.9b00939 English http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/FT130100463 http://creativecommons.org/licenses/by/4.0/ 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 AQUEOUS-SOLUTION WATER RESOLUTION LIQUID GROWTH TEMPERATURE CARBONATE EXCHANGE MODEL Reischl, Bernhard Raiteri, Paolo Gale, Julian Rohl, Andrew Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title | Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title_full | Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title_fullStr | Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title_full_unstemmed | Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title_short | Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces |
| title_sort | atomistic simulation of atomic force microscopy imaging of hydration layers on calcite, dolomite, and magnesite surfaces |
| topic | Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science MOLECULAR-DYNAMICS SIMULATIONS AQUEOUS-SOLUTION WATER RESOLUTION LIQUID GROWTH TEMPERATURE CARBONATE EXCHANGE MODEL |
| url | http://purl.org/au-research/grants/arc/DP140101776 http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/77069 |