TY - JOUR
T1 - Theoretical analysis of the interaction between polyvinyl alcohol and hydroxyapatite
AU - Wang, Yan'en
AU - Wei, Qinghua
AU - Yang, Mingming
AU - Wei, Shengmin
PY - 2014/9/1
Y1 - 2014/9/1
N2 - 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.
AB - 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.
KW - Binding energy
KW - Hydroxyapatite
KW - Mechanical properties
KW - Molecular dynamics
KW - Polyvinyl alcohol
KW - Radial distribution function
UR - https://www.scopus.com/pages/publications/84908074739
M3 - 文章
AN - SCOPUS:84908074739
SN - 1000-7555
VL - 30
SP - 49
EP - 54
JO - Gaofenzi Cailiao Kexue Yu Gongcheng/Polymeric Materials Science and Engineering
JF - Gaofenzi Cailiao Kexue Yu Gongcheng/Polymeric Materials Science and Engineering
IS - 9
ER -