Paper Citing NAMD - Abstract
Qu, Tao; Tomar, Vikas
An analysis of the effects of temperature and structural arrangements on the thermal conductivity and thermal diffusivity of tropocollagen-hydroxyapatite interfaces
MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 38:28-38, MAY 1 2014
The ability of a biomaterial to transport energy by conduction is best characterized 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 idealized biomaterial interfaces. The thermal diffusivity and thermal conductivity values are calculated using the presented approach at three different temperatures (300 K, 500 K and 700 K). The effects of temperature, structural arrangements, and size of simulated systems on the thermal properties are analyzed. Analyses point out important role played by the interface orientation, interface area, and structural hierarchy. Ensuing discussions establish that the interface structural arrangement and interface orientation combined with biomimetic structural hierarchy can lead to non-intuitive thermal property variations as a function of structural features. (C) 2014 Elsevier B.V. All rights reserved.
