Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale

Polymethyl methacrylate (PMMA)-based bone cement (BC) is a key material in joint replacement surgery that transfers external forces from the implant to the bone while allowing their robust binding. To quantitatively evaluate the effect of polymerization on the thermomechanical properties of the BC a...

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Bibliographic Details
Published in:Applied sciences 2021-04, Vol.11 (7), p.2937
Main Authors: Kim, Hongdeok, Goh, Byeonghwa, Lee, Sol, Lee, Kyujo, Choi, Joonmyung
Format: Article
Language:English
Subjects:
Biomedical materials
bone cement
Bone cements
Bone implants
Bone surgery
Boundary conditions
Cement
Computer applications
Constraint modelling
Crosslinking
Fractures
Hydroxyapatite
Joint replacement surgery
Load transfer
Molecular dynamics
molecular dynamics simulation
Physical properties
PMMA
Polymerization
Polymers
Polymethyl methacrylate
Pull out tests
Simulation
Stiffness
Thermal stability
Thermomechanical properties
Transplants & implants
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Summary:Polymethyl methacrylate (PMMA)-based bone cement (BC) is a key material in joint replacement surgery that transfers external forces from the implant to the bone while allowing their robust binding. To quantitatively evaluate the effect of polymerization on the thermomechanical properties of the BC and on the interaction characteristics with the bone ceramic hydroxyapatite (HAp), molecular dynamics simulations were performed. The mechanical stiffness of the BC material under external loading increased gradually with the crosslinking reaction occurrence, indicating increasing load transfer between the constituent molecules. In addition, as the individual Methyl Methacrylate (MMA) segments were interconnected in the system, the freedom of the molecular network was largely suppressed, resulting in more thermally stable structures. Furthermore, the pull-out tests using HAp/BC bilayer models under different constraints (BC at 40% and 85%) revealed the cohesive characteristics of the BC with the bone scaffold in molecular detail. The stiffness and the fracture energy increased by 32% and 98%, respectively, with the crosslink density increasing.
ISSN:2076-3417
2076-3417
DOI:10.3390/app11072937