Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite-Water Interface

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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,...

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Bibliographic Details
Main Authors:	Raiteri, Paolo, Gale, Julian, Quigley, D, Rodger, P
Format:	Journal Article
Published:	American Chemical Society 2010
Online Access:	http://hdl.handle.net/20.500.11937/33982

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