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

Demichelis, R. and Garcia, N. and Raiteri, P. and Innocenti Malini, R. and Freeman, C. and Harding, J. and Gale, J. 2017. Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation. Journal of Physical Chemistry B. 122 (4): pp. 1471–1483.

Source Title

Journal of Physical Chemistry B

DOI

10.1021/acs.jpcb.7b10697

ISSN

1520-5207

School

School of Molecular and Life Sciences (MLS)

Funding and Sponsorship

http://purl.org/au-research/grants/arc/FT130100463

http://purl.org/au-research/grants/arc/DP160100677

Remarks

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.7b10697, see http://pubs.acs.org/page/policy/articlesonrequest/index.html.

URI

http://hdl.handle.net/20.500.11937/62548

Collection

Curtin Research Publications

Abstract

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- and H PO -) with water were calibrated through comparison with the results 4424 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.