Event Abstract Back to Event Study the bonding mechanism of binders on hydroxyapatite surface and mechanical properties for 3DP fabrication bone scaffolds: A molecular dynamics method Qinghua Wei1, Yanen Wang1, Xinpei Li1, Mingming Yang1, Weihong Chai1 and Yingfeng Zhang1 1 Northwestern Polytechnical University, School of Mechanical Engineering, China Introduction: Hydroxyapatite (HA) is one of the most popular bio-ceramics in biomedical tissue engineering applications due to its excellent biocompatibility[1] and not easy to cause inflammation and immune reaction[2]. 3DP can directly bond HA powder to fabricate artificial bone scaffolds on the basis of the individual patient bone parameters[3],[4]. Clarifying the interaction mechanism between binder and bioceramics power can improve the microstructure and mechanical properties of HA bone scaffold[5]-[7]. Therefore, we applied molecular dynamics (MD) methodology and physical experiments to study the bonding mechanism of bio-binders on the HA crystallographic planes for 3DP fabrication bone scaffolds. Materials and Methods: In this study, three kinds of popular bio-binders (polyvinylpyrrolidone (PVP), polyacrylamide (PAM), polyvinylalcohol (PVA)) and their interaction with HA surface systems were constructed and simulated (Fig.1), the cohesive energy densities of binders and the binding energies, pair correlation function (PCF) g(r), mechanical properties for various of binders/HA interaction models were analyzed. Furthermore, HA bone scaffold specimens with different glues were prepared by 3DP additive manufacturing according to the design scheme of simulations, their Young's modulus and compressive strength were tested by electronic universal testing machine. Finally, we analyzed the SEM pictures of transverse plane and fracture sections with different amplifications for HA bone scaffold specimens to explore the main reasons for differences in mechanical properties between simulation and experiment (Fig.2). Results and Discussion: 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. While the trend of compressive strength is PAM/HA>PVA/HA>PVP/HA, this is consistent with the binding energies of simulation. From the SEM pictures, the same phenomenon can be found in every sample. There were many small pores and incomplete infiltration points existing on the transverse plane and fracture sections of specimens, but HA pellets on the fracture sections of samples were not damaged (Such as the SEM pictures of PAM/HA bone scaffold in Fig.2). Thereby, the major reasons for differences in mechanical properties between simulation and experiment were found, the small space in the HA pellets and the incomplete infiltration of glue were the main factor influencing the mechanical properties of 3DP fabrication HA bone scaffolds. Conclusion: MD simulation is effective in analyzing the interfacial bonding behaviors of binder on HA surface. 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. And the Young's modulus of bone scaffolds are limited by the Young's modulus of binders, the compressive strength is consistent with the viscosity of binder. Additionally, the major reasons for differences in mechanical properties between simulation and experiment were the bonding defect in the pellets and the incomplete infiltration of glue for 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. the National Natural Science Foundation of China(Grant No. 51175432); the Doctor Special Science and Technological Funding of the China Ministry of Education; the Fundamental Research Funds for the Central Universities; the key Industrial Science and technology projects of Shaanxi; the Xinjiang Uygur Autonomous Region science and technology project
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