Atomistic modelling of adsorption and segregation at inorganic solid interfaces
| Autor: | Corinne Arrouvel, Jeremy P. Allen, Filippo Maglia, Marco Molinari, Wojciech Greń, Stephen C. Parker |
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| Rok vydání: | 2009 |
| Předmět: |
Materials science
General Chemical Engineering Carbonation Oxide chemistry.chemical_element Mineralogy 02 engineering and technology 010402 general chemistry 01 natural sciences chemistry.chemical_compound Molecular dynamics General Materials Science Calcium oxide Gadolinium-doped ceria Dopant Magnesium General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 6. Clean water 0104 chemical sciences chemistry 13. Climate action Chemical physics Modeling and Simulation Grain boundary 0210 nano-technology Information Systems |
| Zdroj: | Molecular Simulation. 35:584-608 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020902774570 |
| Popis: | Recent work using atomistic simulations on a number of different oxide and mineral interfaces is described. Static simulation techniques have been applied to gadolinium doped ceria grain boundaries and show that there is marked variation in oxygen vacancy and dopant segregation with depth and orientation of a number of tilt boundaries. These methods have also been used to model the carbonation of magnesium and calcium hydroxide surfaces and predict that the calcium hydroxide is more reactive, particularly {1 0 1} and {1 0 2} surfaces. Another important interface studied is the solid–water interface and we report a number of recent molecular dynamics simulations which show how the water ordering is affected by structure and composition. These include showing that calcium oxide–water interfaces show a range of water ordering including the appearance of ice-like structures, and on carbonation the water structure is totally disrupted. Simulations on the water ordering at silica–water interfaces predict that {... |
| Databáze: | OpenAIRE |
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