Molecular Dynamics Simulations of Binary Phosphate Glass Using the ReaxFF Potential.

Abstract

Due to the importance of the understanding of dissolution behavior of phosphate-based bioglasses (PBGs) in different biomedical applications, binary sodium and calcium phosphate glasses have been simulated for the first time using a newly developed ReaxFF force field and a standard melt-quench method with the LAMMPS classical molecular dynamics software. The partial radial distribution function of P-O within the first coordination shell indicated two distinct peaks corresponding to phosphorus bonding to NBO and BO, respectively, at distances consistent with those observed experimentally and a P-O coordination number of 4.0. Angular distribution functions were consistent with the experimental data. The calculated network connectivities are in good agreement with experimental data, and the detailed Q_n distributions are broader than would be expected.