@inproceedings{9a9b9a76abac4e9ab55fcdb96868b718,
title = "Study the interaction mechanism and mechanical properties of PVA/HA by a molecular dynamics simulation",
abstract = "To investigate the interaction mechanism of P VA 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 P VA 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 Oa and Ca.",
keywords = "Binding energy, HA, Mechanical property, Molecular dynamics, Pair correlation function, Pva",
author = "Mingming Yang and Yanen Wang and Qinghua Wei and Weihong Chai and Shengmin Wei",
note = "Publisher Copyright: {\textcopyright} 2017 Trans Tech Publications, Switzerland.; International Conference on Material Science and Engineering Technology, ICMSET 2016 ; Conference date: 14-10-2016 Through 16-10-2016",
year = "2017",
doi = "10.4028/www.scientific.net/KEM.737.299",
language = "英语",
isbn = "9783035710335",
series = "Key Engineering Materials",
publisher = "Trans Tech Publications Ltd",
pages = "299--306",
editor = "Jung, {Jong Won}",
booktitle = "Engineering Materials and Technology - ICMSET 2016",
}