The theoretical method of molecular dynamics was applied to study H2O molecular diffusion behavior in PAM/PVA Polymer blends, investigated the effects of component ratios, temperatures and water contents on diffusion coefficient. Results show that with the increase of PVA content in blend systems, the H2O molecule diffusion coefficient first increased and then decreased. This indicates there is an optimum component ratio to make the H2O molecule diffusion coefficient maximum. There is a certain influence of temperature on H2O molecular diffusion in PAM/PVA blend system, the higher the temperature, the bigger the H2O molecular diffusion coefficient. When the less H2O molecules contained in system, there is a less impact on the diffusion coefficient. As the number of H2O molecules reaches a certain amount, the effect on the diffusion coefficient is more obvious.

To investigate the interaction mechanism of PVA on the surface of HA, the molecular dynamics simulation was applied to simulate and calculate the binding energy between PVA of different monomers and HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the PVA/HA(110) system were calculated and analyzed. The results show that HA (110) has the higher binding energy with PVA than that of HA (001) and (100). The binding energy and the Young’s modulus of HA(110)/PVA system increase with the rising of PVA monomer number at the same crystallographic plane in a certain range, however, the descending trend takes place while monomers number reaching a certain value. This change trend is relating to the effective contact between two single components. By calculating the pair correlation function of HA(110)/PVA, there is a strong interaction between HA crystallographic plane (110) and PVA, it is mainly derived from the hydrogen bonds between O atoms of PVA and H atoms in HA crystal, besides, the ionic bonds interactions existing between OaandCa.