Computer simulation of calcium phosphate nucleation in water and detection of Posner's clusters

What is it about?

Posner's clusters are spherical clusters which are identifiable in many calcium phosphates. We performed Molecular Dynamics simulations using interatomic potentials to verify the assumption that Posner's clusters form during spontaneous association of calcium and phosphate ions in solution. We were able to detect the presence of distorted clusters resembling the original Posner's cluster, which could contain hydrogenated phosphates as well as sodium ions substituting calcium, depending on the species present in the initial solution.

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Why is it important?

Computational tools provide information at a molecular scale, which is still inaccessible to the experiment. Interatomic potentials simulations allow describing a system large enough to observe the early stages of calcium phosphate aggregation in water. Calcium phosphates are the main inorganic component of human bone and teeth, therefore understanding the formation of a solid phase from solution is extremely important. Sodium ions, which are abundant in the body fluids, aid the clustering of calcium and phosphate, especially at neutral pH, where hydrogenated phosphates are present.