聚合物粘结剂PVP、PAM和PVA结构与性能的分子动力学研究

在粉末打印骨支架的工艺中，粘结剂的性质是影响骨支架质量的关键因素。采用分子动力学的模拟方法对三种常用高分子粘结剂的体系进行了构建和模拟，从微观分子层面研究了聚合物粘结剂PVP，PAM和PVA的部分性质，比如密度、内聚能及力学性能，并对三种粘结剂的性能参数进行了比较，对其内在关系进行了揭示。此外，还通过建立粘结剂与羟基磷灰石的界面相互作用模型，对三种粘结剂与羟基磷灰石的界面结合能进行了计算和比较，分析了影响高聚物粘结特性的根本原因。这一工作不仅对常用粘结剂的基本性质进行了预估，而且对骨支架粉末粘结工艺中粘结剂的选择提供了理论依据。

Structures and properties of polymer binders PVP, PAM and PVA by a molecular dynamics simulation method

During the process of bone scaffold manufacturing with 3D printing technology, the properties of binder is a key factor that affects the quality of bone scaffold. In this paper, a molecular dynamics simulation method was applied to build and simulate the models of three commonly used polymer binders, and some properties of polymer binders PVP, PAM and PVP are investigated from a microscopic molecular level, such as density, cohesive energy and mechanical properties.The performance parameters of three binders are compared and studied, and then the internal relations are also revealed.Moreover, the interaction models of binders and HA surfaces are constructed, and the interfacial bonding energies are calculated and compared respectively, and the root reason affecting polymer bonding properties is also found.This work not only predicts the basic properties of commonly used binder, but also provides the theoretical basis for the choice of binder for the bone scaffold manufacturing by 3D printing technology.