Molecular Modeling: A Review of Nanomechanics Based on Molecular Modeling



Nature’s design and engineering of biological material systems have always intrigued researchers for their extraordinary properties and structure–property–function relationships. One aspect of biomaterials science and engineering is to understand the underlying mechanisms, design, and fabrication pathways of such biological materials, which will have benefit in multiple disciplines such as prosthetic implants, regenerative medicine, self-healing materials, novel high-strength biomimetic materials, and bioenergy applications. The focus of this review is on the chemo-mechanics of the organic–inorganic interfaces and its correlation with overall mechanical behavior. This understanding is vital for selecting appropriate constituents, their size scales and their relative arrangements, which in turn is governed by the functional requirements of the composite materials.


Atomic modeling Nanoscale modeling Effect of interfaces Interface chemistry 



The authors acknowledge the partial support from the National Science Foundation and express sincere gratitude to authors and publishers of the papers whose figures are cited in the manuscript.


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© Springer Science+Business Media New York 2015

Authors and Affiliations

  1. 1.Purdue UniversityWest LafayetteUSA
  2. 2.Indian Institute of Technology DelhiNew DelhiIndia

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