骨支架3D打印成型粘结机理的分子动力学研究  

Molecular Dynamics Study on Bonding Mechanism of 3D Printing of Bone Scaffolds

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

机构地区：[1]西北工业大学机电学院,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,西安710072

出　　处：《材料研究学报》2016年第8期568-574,共7页Chinese Journal of Materials Research

基　　金：国家自然科学基金51175432;教育部高校博士点专项科研基金20116102110046;中央高校基础研究基金资助项目3102014JCS05007;陕西省工业科技攻关项目2015GY047~~

摘　　要：为了从微观分子相互作用层面研究三维打印骨支架工艺中的粉末粘结机理及本质,本文采用分子动力学的模拟仿真方法,分别从内聚能密度结合能、对关联函数、力学性能等方面对目前应用较多的PVP、PAM、PVA三种粘结剂的性能进行了研究,并将所得结果进行了分析和比较。仿真结果表明,三种粘结剂与HA相互作用模型的界面结合能的大小关系与粘结剂本身的内聚能密度大小关系一致,即PAM>PVA>PVP;粘结剂高分子与羟基磷灰石(Hydroxyapatite,HA)的对关联函数分析表明,粘结剂与HA发生相互作用主要是通过高聚物中的极性官能基团与HA中的Ca原子、羟基发生作用形成离子键、氢键,且离子键作用强度较大;此外,三种相互作用模型各个方向的力学性能较单一HA有所降低,且相互作用模型力学性能的优劣关系为PVA/HA>PAM/HA>PVP/HA,这一结论与结合能的大小关系并不完全一致,这说明相互作用模型的力学性能与粘结剂的粘性并不存在特定的内在关系。In order to understand the bonding mechanism of hydroxyapatite（HA） particles for the 3D printedbone scaffolds with binders, the performance of three commercial binders i.e.PVP, PAM and PVAwas studied by means of molecular dynamics simulationin terms of cohesive energy density, binding energy and pair correlation function g（r）, as well as mechanical properties. The results revealed that the relationship of the binding energies between the HA surface with the three binders is consistent with their cohesive energy densities, i.e. PAM 〉 PVA 〉 PVP. The analysis of g（r） indicated that the interfacial interactionof HA and binders could mainly be attributed to the ionic bonds and hydrogen bonds which formed between the polar atoms, functional groups in binder polymer and the Ca,-OH in HA, and the strength of ionic bonds is larger. The Young’s modulus for the three interaction types of binders/HA can be ranked as the following sequence： PVA/HA 〉 PAM/HA 〉PVP/HA, which are all inferior to that of the single HA. This conclusion is not completely consistent with the ranking of the relevant binding energies, which means that there is no specific intrinsic relation between the mechanical properties of the three binding types and the related viscidity of binders.

关 键 词：无机非金属材料 羟基磷灰石 分子动力学 粘结机理 力学性能 

分 类 号：O647.11[理学—物理化学]