Paper Citing NAMD - Abstract
Dubey, Devendra K.; Tomar, Vikas
Role of the nanoscale interfacial arrangement in mechanical strength of tropocollagen-hydroxyapatite-based hard biomaterials
ACTA BIOMATERIALIA, 5:2704-2716, SEP 2009
Nanoscale interfacial interactions between a polypeptide (e.g. tropocollagen (TC)) phase and a mineral (e.g. hydroxyapatite (HAP), aragonite) phase is a strong determinant of the strength of hard biological materials such as bone, dentin and nacre. This work presents a mechanistic understanding of such interfacial interactions by examining idealized TC and HAP interfacial systems. For this purpose, three-dimensional molecular dynamics analyses of tensile and compressive failure in two structurally distinct TC-HAP supercells with TC molecules arranged either along or perpendicular to a chosen HAP surface are performed. Analyses point out that the peak interfacial strength for failure results when the load is applied in the direction of TC molecules aligned along the HAP surface such that the contact area between the TC and HAP phases is at a maximum. Such an alignment also leads to the localization of peak stress over a larger length scale resulting in higher fracture strength. The addition of water is found to invariably cause an increase in the mechanical strength. Overall, analyses point out that the relative alignment of TC molecules with respect to the HAP mineral surface such that the contact area is maximal, the optimal direction of applied loading with respect to the TC-HAP orientation and the increase in strength in a hydrated environment can be important factors that contribute to making nanoscale staggered arrangement a preferred structural configuration in biomaterials. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
