HA／PLA复合材料界面相互作用及其力学性能的MD模拟  

Molecular dynamics simulation of mechanical properties and surface interaction for HA/PLA

作　　者：魏庆华[1,2] 汪焰恩[1] 杨明明[1,2] 魏生民[1,2] 

机构地区：[1]西北工业大学机电学院,陕西西安710072 [2]西北工业大学现代设计与集成制造技术教育部重点实验室,陕西西安710072

出　　处：《功能材料》2013年第21期3089-3093,3098,共6页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(51175432,50905147);中国博士后科学研究基金资助项目(200902606,2008044193);教育部高校博士点专项科研基金资助项目(20116102110046);陕西省自然科学基金资助项目(2011JQ7005);西北工业大学研究生创业种子基金资助项目(Z2013043);西北工业大学博士论文创新基金资助项目(201213);西北工业大学新人新方向资助项目(10GH0133);西北工业大学基础研究基金资助项目(JC20100230)

摘　　要：基于HA/PLA复合材料可以在很大程度上实现HA与PLA两者的优势互补,有望成为一种理想的骨替换材料。运用分子动力学(MD)方法,从分子理论的角度研究了羟基磷灰石(HA)的3个晶面(001)、(100)、(110)分别与聚乳酸(PLA)相互作用后混合体系的结合能,并对(110)晶面径向分布函数和力学性能进行了计算分析。结果表明,3晶面所对应结合能大小为HA(110)>HA(100)>HA(001);其相互作用主要源自PLA中的O原子分别与HA中的H原子形成的氢键以及Oa1—Ca之间形成了离子键;PLA组分能够对HA的力学性能起到明显的加强作用,且HA/PLA混合体系在各个方向的力学性能较单组分HA更为接近,从而克服了因材料各向异性而导致的缺陷。HA/PLA composite material can realize the complementary advantages in the very great degree, was expected to become an ideal bone replacement material. In this paper, molecular dynamics simulation was ap- plied to investigate the binding energy of PLA on HA crystallographic planes （001）, （100） and （110） ,and then the mechanical properties and radial distribution function of the HA（110）/PLA mixed system were calculated and analyzed. 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）. By calculating the radial distribution function, the interface interaction and its essence of the HA（110）/PLA were elucidated. There was a strong interaction between HA crystallographic plane （110） and PLA,it was mainly derived from the hydrogen bonds between O atoms of PLA and H atoms in HA crystal. The PLA component plays a significant role in strengthening the mechanical properties of HA. And the mechanical properties of HA/PLA in each direction was closer than sin- gle component HA, thus overcoming the defects caused due to the anisotropy of the material.

关 键 词：羟基磷灰石 聚乳酸 分子动力学 结合能 径向分布函数 力学性能 

分 类 号：O647.11[理学—物理化学]