Paper Citing NAMD - Abstract
Dubey, Devendra K.; Tomar, Vikas
Tensile and Compressive Loading Effects on Texture Dependent Nanoscale Mechanical Behavior of Model Tropocollagen-Hydroxyapatite Biomaterials
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7:1306-1316, JUL 2010
At the nanoscopic length scale, biomaterials such as bone, dentin, and nacre have preferential spatial arrangement of constituent phases. Consequently, the mechanical behavior and the failure properties of such materials have shown strong macroscopic direction dependence. In the presented work, the correlation between the nanoscale texture and the direction dependent failure properties of model tropocollagen (TC)-hydroxyapatite (HAP) biomaterials is studied using 3-D molecular dynamics simulations. Two structurally distinct TC-HAP simulation supercells with HAP crystals in needle shaped configuration and plate shaped configuration, respectively, are analyzed during quasi-static tensile and compressive deformations. Results suggest that supercells with loading along the TC axes and parallel to the TC-HAP interface have higher strength and stability under tensile as well as compressive loadings. Analyses point out that the presence of plate shaped HAP crystals results in higher peak interfacial strength for failure under both tension and compression. Overall, results indicate that a change in loading direction from tensile to compressive changes the mechanics of TC-HAP like biocomposites, and a loading-arrangement with TC molecules placed longitudinally with plate shaped HAP crystals can be a strong candidate to prevent loading directionality dependent failure.
