A reactive force field for aqueous-calcium carbonate systems

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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...

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Bibliographic Details
Main Authors:	Gale, Julian, Raiteri, Paolo, van Duin, A.
Format:	Journal Article
Published:	Royal Society of Chemistry 2011
Online Access:	http://hdl.handle.net/20.500.11937/38757

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