The effects of atomic percentage and size of Zinc nanoparticles, and atomic porosity on thermal and mechanical properties of reinforced calcium phosphate cement by molecular dynamics simulation

Abstract

This study used the molecular dynamics (MD) simulation method to assess the effects of different percentages of NPs, sizes, and percentages of porosity on reinforced cement thermal behavior (TB) and mechanical behavior (MB) of samples. The temperature and kinetic energy (KE) converged to 300 K and 35.42 eV after 10 ns, which indicated the thermodynamic equilibrium and the atomic stability in the structures. Increasing the NPs percentage from 1% to 3% increased the maximum temperature from 1364 to 1405 K. By further increasing it to 5%, it was reduced to 1361 K. As the radius of Zn NPs increased to 16 Å, the ultimate strength (US) and Young's Modulus (YM) increased from 1.07 to 0.19 MPa to 1.2 and 0.22 MPa. The increase in the NPs' radius to 16 Å caused an increase in the maximum temperature from 1405 to 1455 K, maintaining atomic stability. As the porosity increased from 1% to 5%, the US and YM reduced from 0.91 to 0.17 MPa to 0.81 and 0.15 MPa. As the porosity increased from 1% to 5%, the maximum temperature was reduced from 1400 K to 1384 K. According to the results, Zn NPs' percentage and size effectively improved the MB of the final cement.

Keywords: Calcium phosphate cement; Mechanical behavior; Molecular dynamics simulation; Nanoparticles; Thermal stability.