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

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Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR) and Department of Chemistry, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia
Department of Materials Science and Engineering, University of Sheffield, Sheffield S1 3JD, United Kingdom
§ Laboratory for Biomimetic Membranes and Textiles, Empa, Swiss Federal Laboratories for Materials Science and Technology, St. Gallen 9014, Switzerland
Cite this: J. Phys. Chem. B 2018, 122, 4, 1471–1483
Publication Date (Web):December 12, 2017
https://doi.org/10.1021/acs.jpcb.7b10697
Copyright © 2017 American Chemical Society

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    Abstract

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    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 (PO43–, HPO42–, and H2PO4) with water were calibrated through comparison with the results obtained from ab initio molecular dynamics using both GGA and hybrid density functional theory with dispersion corrections. In the solid state, the force field has been evaluated by benchmarking against experiment and other existing models and is shown to reproduce the structural and mechanical properties well, despite the primary focus being on thermodynamics. To validate the force field, the thermodynamics of ion pairing for calcium phosphate species in water has been computed and shown to be in excellent agreement with experimental data.

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