Molecular dynamics simulations on the interaction between polymers and hydroxyapatite with and without coupling agents.
Molecular dynamics simulations on the interaction between polymers and hydroxyapatite with and without coupling agents.
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DOI：
10.1016/j.actbio.2008.11.014
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发表时间：
2009-05
影响因子：
9.7
通讯作者：
Hongping Zhang;Xiong Lu;Y. Leng;Liming Fang;S. Qu;B. Feng;J. Weng;Jianxin Wang
中科院分区：
文献类型：
--
作者：
Hongping Zhang;Xiong Lu;Y. Leng;Liming Fang;S. Qu;B. Feng;J. Weng;Jianxin Wang
采用分子动力学模拟方法研究了生物医用复合材料中羟基磷灰石/生物聚合物界面相互作用。分析了聚乙烯（PE）、聚酰胺（PA）和聚乳酸（PLA）与羟基磷灰石（HA）的结合能。模拟了聚合物在HA晶面（001）、（100）和（110）上的相互作用。考察了硅烷偶联剂（A174）对界面结合能的影响。结果表明，HA（110）与这些聚合物的结合能最高，这是因为其平面原子密度高于HA（001）和（100）。PA/HA和PLA/HA的结合能远高于PE/HA，这可能是由于PA和PLA链中含有大量的极性基团。硅烷偶联剂A174提高了PE与HA之间的结合能，但对PA/HA和PLA/HA体系没有影响。MD结果可用于指导聚合物/HA复合材料的设计和选择合适的偶联剂。
Molecular dynamics (MD) simulations were employed to study hydroxyapatite/biopolymer interface interactions in composites for biomedical applications. The study analyzed the binding energies between hydroxyapatite (HA) and three polymers: polyethylene (PE), polyamide (PA) and polylactic acid (PLA). The interactions of polymers on HA crystallographic planes (001), (100) and (110) were simulated. The effects of the silane coupling agent (A174) on interfacial binding energies were also examined. The results show that HA (110) has the highest binding energy with these polymers because of its higher planar atom density than that of HA (001) and (100). The binding energies of PA/HA and PLA/HA are much higher than that of PE/HA, which might be attributed to large number of polar groups in PA and PLA chains. The silane coupling agent A174 increases the binding energy between PE and HA, but not for the PA/HA and PLA/HA systems. The MD results can be used to guide the design of polymer/HA composites and to select proper coupling agents.