A reactive force field for aqueous-calcium carbonate systems
A new reactive force field has been derived that allows the modelling of speciation in the aqueous-calcium carbonate system. Using the ReaxFF methodology, which has now been implemented in the program GULP, calcium has been simulated as a fixed charge di-cation species in both crystalline phases, su...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/38757 |