Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations

The ability of a biomaterial to transport energy by conduction is best characterised in the steady state by its thermal conductivity and in the non-steady state by its thermal diffusivity. The complex hierarchical structure of most biomaterials makes the direct determination of the thermal diffusivity and thermal conductivity difficult using experimental methods. This study presents a classical molecular simulation-based approach for the thermal diffusivity and thermal conductivity prediction for a set of tropocollagen and hydroxyapatite-based idealised biomaterial interfaces. The thermal diffusivity and thermal conductivity are calculated using the presented approach at five levels of straining (10% compressive, 5% compressive, 0%, 5% tensile, 10% tensile) at 300 K. The effects of straining, interfacial period and thickness of simulated systems on the thermal properties are analysed. Analyses point out important role played by interfaces and straining in determining biomaterial thermal properties including establishment of a notion that straining can be used to tailor the thermal properties (thermal diffusivity and thermal conductivity) of the organic-inorganic interfacial system and nanocomposite systems.