Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface
We have used ab initio molecular dynamics (AIMD) simulations to study the interaction of water with the NaCl surface. As expected, we find that water forms several ordered hydration layers, with the first hydration layer having water molecules aligned so that oxygen atoms are on average situated abo...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/9564 |