Molecular dynamics exploration of the amorphous surface structures and properties of the biomimetic beta-tricalcium phosphate
CF Hu and ZY Xue and X Wang and DG Xu, APPLIED SURFACE SCIENCE, 484, 72-82 (2019).
beta-Tricalcium phosphate (beta-TCP) is one of the main components in bone matrix. Its synthetic analogue has been widely applied as bioceramics or catalysts. Experimental evidences have shown that the surface area of the bioactive calcium phosphate materials is in amorphous state rather than perfect crystal phase. In this work, based on molecular dynamics annealing simulation, we have constructed the amorphous surface structures for beta-TCP (100) plane. INTERFACE force field (IFF) shows very good performance for simulating the properties of r beta-TCP such as lattice parameters, infrared spectroscopy, and melting points. Our calculations show that the amorphous surface structures of beta-TCP have obvious nano-grooves, which might be beneficial to the adsorption of biomolecules and the enhancement of biological activity. The mechanical properties of annealed structure of beta-TCP were also calculated and discussed. Our results show that the annealing temperatures have obvious effects on the surface energy but not mechanical properties. As a results, in designing or optimizing the biomaterials, the sintering should not be the only way to improve the mechanical properties of beta-TCP. The present amorphous surface models for the beta-TCP show interesting properties and are useful in further investigations on the interactions between biomaterial surface and proteins.
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