Abstract
In order to study the interaction of polyvinyl alcohol(PVA) on hydroxyapatite(HA) crystallographic planes, molecular dynamics simulation was applied to investigate 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 HA(110)/PVA mixed system were calculated and analyzed. The results show that HA (110) has the higher binding energy with PVA than HA (001) and HA (100). The binding energy and the elastic modulus of HA(110)/PVA mixed system increase with the PVA monomers number rising 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 related to the effective contact between two single components. By calculating the radial distribution 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, electrovalent bonds interactions existing in Oa-Ca.
| Original language | English |
|---|---|
| Pages (from-to) | 49-54 |
| Number of pages | 6 |
| Journal | Gaofenzi Cailiao Kexue Yu Gongcheng/Polymeric Materials Science and Engineering |
| Volume | 30 |
| Issue number | 9 |
| State | Published - 1 Sep 2014 |
Keywords
- Binding energy
- Hydroxyapatite
- Mechanical properties
- Molecular dynamics
- Polyvinyl alcohol
- Radial distribution function