Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite-Water Interface
The performance of existing force-field models for the calcium carbonate - water system has been critically assessed with particular reference to the thermodynamic consequences. It is demonstrated that all currently available parametrizations fail to describe the calcite-aragonite phase transition,...
| Main Authors: | , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2010
|
| Online Access: | http://hdl.handle.net/20.500.11937/33982 |