title: Study the bonding mechanism of binders on hydroxyapatite surface and mechanical properties for 3DP fabrication bone scaffolds.
abstract: In 3DP fabricating artificial bone scaffolds process, the interaction mechanism between binder and bioceramics power determines the microstructure and macro mechanical properties of Hydroxyapatite (HA) bone scaffold. In this study, we applied Molecular Dynamics (MD) methods to investigating the bonding mechanism and essence of binders on the HA crystallographic planes for 3DP fabrication bone scaffolds. The cohesive energy densities of binders and the binding energies, PCFs g(r), mechanical properties of binder/HA interaction models were analyzed through the MD simulation. Additionally, we prepared the HA bone scaffold specimens with different glues by 3DP additive manufacturing, and tested their mechanical properties by the electronic universal testing machine. The simulation results revealed that the relationship of the binding energies between binders and HA surface is consistent with the cohesive energy densities of binders, which is PAM/HA>PVA/HA>PVP/HA. The PCFs g(r) indicated that their interfacial interactions mainly attribute to the ionic bonds and hydrogen bonds which formed between the polar atoms, functional groups in binder polymer and the Ca, -OH in HA. The results of mechanical experiments verified the relationship of Young׳s modulus for three interaction models in simulation, which is PVA/HA>PAM/HA>PVP/HA. But the trend of compressive strength is PAM/HA>PVA/HA>PVP/HA, this is consistent with the binding energies of simulation. Therefore, the Young׳s modulus of bone scaffolds are limited by the Young׳s modulus of binders, and the compressive strength is mainly decided by the viscosity of binder. Finally, the major reasons for differences in mechanical properties between simulation and experiment were found, the space among HA pellets and the incomplete infiltration of glue were the main reasons influencing the mechanical properties of 3DP fabrication HA bone scaffolds. These results provide useful information in choosing binder for 3DP fabrication bone scaffolds and understanding the interaction mechanism between binder and HA bioceramics power.
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Qinghua
authors.initials: Q
authors.lastname: Wei
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China. Electronic address: wangyanen@nwpu.edu.cn.
authors.forename: Yanen
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Xinpei
authors.initials: X
authors.lastname: Li
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Mingming
authors.initials: M
authors.lastname: Yang
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Weihong
authors.initials: W
authors.lastname: Chai
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Kai
authors.initials: K
authors.lastname: Wang
authors.affiliation: Industry Engineering Department, School of Mechanical Engineering, Northwestern Polytechnical University, Xi'an 710072, PR China.
authors.forename: Yingfeng
authors.initials: Y
authors.lastname: zhang
mesh_terms: D001672:Biocompatible Materials / Q000737:chemistry*; D001842:Bone and Bones; D017886:Durapatite / Q000737:chemistry*; D055595:Mechanical Phenomena; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011108:Polymers / Q000737:chemistry; D066330:Printing, Three-Dimensional; D013499:Surface Properties; D013816:Thermodynamics; D023822:Tissue Engineering; D054457:Tissue Scaffolds / Q000737:chemistry*
chemical_list: D001672:Biocompatible Materials; D011108:Polymers; D017886:Durapatite
keywords: Bonding mechanism; Hydroxyapatite; Mechanical properties; Molecular dynamics; Pair correlation function