Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

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Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO 3-, HPO 2- an...

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Bibliographic Details
Main Authors:	Demichelis, R., Garcia, N., Raiteri, Paolo, Innocenti Malini, R., Freeman, C., Harding, J., Gale, Julian
Format:	Journal Article
Published:	American Chemical Society 2017
Online Access:	http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/62548

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