骨支架3D打印成型粘结机理的分子动力学研究
发布时间：2019-08-07 19:24
【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PAMPVAPVP;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/HAPAM/HAPVP/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。
[Abstract]:In order to study the mechanism and essence of powder bonding in 3D printed bone scaffold process from the aspect of microscopic molecular interaction, the properties of three kinds of PVP,PAM,PVA binders, which are widely used at present, are studied from the aspects of cohesion energy density binding energy, correlation function and mechanical properties, and the results are analyzed and compared in this paper. The simulation results show that the relationship between the interfacial binding energy of the three binder and HA interaction model is consistent with the cohesion energy density of the binder itself, that is, PAMPVAPVP;. The analysis of the correlation function between binder polymer and hydroxyapatite (Hydroxyapatite,HA) shows that the interaction between binder and HA is mainly through the interaction of polar functional groups in polymers with Ca atoms in HA. Hydroxyl groups interact with each other to form ion bonds, hydrogen bonds, and the interaction strength of ion bonds is large. In addition, the mechanical properties of the three interaction models in all directions are lower than those of a single HA, and the relationship between the mechanical properties of the interaction model and the binding energy is not completely consistent with the relationship between the mechanical properties of the interaction model and the binding energy, which indicates that there is no specific internal relationship between the mechanical properties of the interaction model and the stickiness of the binder.
【作者单位】： 西北工业大学机电学院;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;
【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~~
【分类号】：TB383.4
[Abstract]:In order to study the mechanism and essence of powder bonding in 3D printed bone scaffold process from the aspect of microscopic molecular interaction, the properties of three kinds of PVP,PAM,PVA binders, which are widely used at present, are studied from the aspects of cohesion energy density binding energy, correlation function and mechanical properties, and the results are analyzed and compared in this paper. The simulation results show that the relationship between the interfacial binding energy of the three binder and HA interaction model is consistent with the cohesion energy density of the binder itself, that is, PAMPVAPVP;. The analysis of the correlation function between binder polymer and hydroxyapatite (Hydroxyapatite,HA) shows that the interaction between binder and HA is mainly through the interaction of polar functional groups in polymers with Ca atoms in HA. Hydroxyl groups interact with each other to form ion bonds, hydrogen bonds, and the interaction strength of ion bonds is large. In addition, the mechanical properties of the three interaction models in all directions are lower than those of a single HA, and the relationship between the mechanical properties of the interaction model and the binding energy is not completely consistent with the relationship between the mechanical properties of the interaction model and the binding energy, which indicates that there is no specific internal relationship between the mechanical properties of the interaction model and the stickiness of the binder.
【作者单位】： 西北工业大学机电学院;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;
【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~~
【分类号】：TB383.4
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