Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
The behavior of liquid water around obtuse and acute steps parallel to <4̅41> on the {101̅4} cleavage surface of calcite has been investigated by means of classical molecular dynamics simulations performed with a force-field fitted against thermodynamic properties. Water density maps, radial d...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2016
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| Online Access: | http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/23793 |