Molecular dynamics simulations of ion adsorption on biphasic calcium phosphate surfaces: Effects of ionic environment and surface morphology

Q Zhang and X Wang and DG Xu, APPLIED SURFACE SCIENCE, 687, 162262 (2025).

DOI: 10.1016/j.apsusc.2024.162262

Biphasic calcium phosphate is widely used as the bone tissue engineering implants. Its biological performances are significantly influenced by its surrounding environment and surface morphology. To elucidate the molecular mechanisms of calcium phosphate deposition on BCP surfaces, we employed molecular dynamics simulations to analyze the effects of ionic environments and groove morphology on the ion association processes at the BCP surface. We created various ionic environments with different pH values and analyzed the ion adsorption probability and adsorption regions. Our findings reveal that HPO42- and PO4 3-can be effectively adsorbed on the BCP surface with PO4 3-promoting the formation of larger clusters in solution. Additionally, ions show a preference for adsorption in the grain boundary and (3-TCP regions. The introduction of grooves significantly increase the ion adsorption capacity of the BCP surface compared to planes. Under identical conditions of depth and top width, the square groove demonstrates the highest ion adsorption capacity, surpassing both the trapezoidal and semicircular grooves. Meanwhile, ions are more readily adsorbed at sharp corners regardless of the groove shape. The results of this study offer nanoscale insights for optimizing the surface modification and environmental conditions of BCP- based biomaterials, thereby enhancing their biological performance.

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