Molecular dynamics simulation of mechanical properties and surface interaction for HA/NBCA

Molecular dynamics simulation was applied to investigate the binding energy of NBCA on HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the HA(110)/NBCA mixed system were calculated and analyzed. The results show that HA (110) has the highest binding energy with NBCA because of its higher planar atom density than that of HA (001) and (100). The mechanical properties of HA(110)/NBCA mixed system is weaker than onecomponent HA system. However, the NBCA contains 40 monomers, its mechanical properties completely meet the requirements for the artificial bone scaffold. By calculating the radial distribution function of HA (110)/NBCA, the essence of its interface interaction were elucidated. There is a strong interaction between HA crystallographic plane (110) and NBCA, it mainly derives from the hydrogen bonds between O atoms which connect with C atoms of NBCA and H atoms in HA crystal, and a strong adsorption effect can be demonstrated between HA and NBCA.