Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces
| Autor: | Julian D. Gale, Andrew L. Rohl, Paolo Raiteri, Bernhard Reischl |
|---|---|
| Přispěvatelé: | INAR Physics |
| Rok vydání: | 2019 |
| Předmět: |
MOLECULAR-DYNAMICS SIMULATIONS
Materials science 116 Chemical sciences Dolomite 02 engineering and technology 010402 general chemistry 114 Physical sciences 01 natural sciences AQUEOUS-SOLUTION Crystal chemistry.chemical_compound WATER CARBONATE Physical and Theoretical Chemistry EXCHANGE TEMPERATURE Calcite Aqueous solution Resolution (electron density) 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials MODEL General Energy RESOLUTION chemistry Chemical engineering LIQUID GROWTH Carbonate 0210 nano-technology Layer (electronics) Magnesite |
| Zdroj: | The Journal of Physical Chemistry C. 123:14985-14992 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.9b00939 |
| Popis: | 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 (10 (1) over bar4) 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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