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Multiscale Model of Collagen Fibril in Bone: Elastic Response
In this paper, the development of a multiscale model of collagen fibril is described using a hierarchical approach by combining molecular dynamics simulations and FEM. Steered molecular dynamics was used to investigate the mechanical response of collagen under various conditions that mimic the organization of collagen molecules and mineral inside the collagen fibril. The steered molecular dynamics simulations showed that the elastic properties of collagen molecules are significantly higher in the proximity of mineral. The properties of collagen and interfaces at the molecular scale were carried over to the continuum model of collagen fibril. The model of collagen fibril (measuring approximately in length and 50 nm in diameter) was constructed using FEM. Results showed that the deformation properties of collagen fibril are significantly influenced by interactions between collagen and mineral at the molecular scale, significantly affecting the elastic properties of fibril. Here, a model of fibril is presented that, for the first time, incorporates the effects of interactions occurring between the mineral and the collagen at the molecular scale.
Multiscale Model of Collagen Fibril in Bone: Elastic Response
In this paper, the development of a multiscale model of collagen fibril is described using a hierarchical approach by combining molecular dynamics simulations and FEM. Steered molecular dynamics was used to investigate the mechanical response of collagen under various conditions that mimic the organization of collagen molecules and mineral inside the collagen fibril. The steered molecular dynamics simulations showed that the elastic properties of collagen molecules are significantly higher in the proximity of mineral. The properties of collagen and interfaces at the molecular scale were carried over to the continuum model of collagen fibril. The model of collagen fibril (measuring approximately in length and 50 nm in diameter) was constructed using FEM. Results showed that the deformation properties of collagen fibril are significantly influenced by interactions between collagen and mineral at the molecular scale, significantly affecting the elastic properties of fibril. Here, a model of fibril is presented that, for the first time, incorporates the effects of interactions occurring between the mineral and the collagen at the molecular scale.
Multiscale Model of Collagen Fibril in Bone: Elastic Response
Pradhan, Shashindra M. (author) / Katti, Kalpana S. (author) / Katti, Dinesh R. (author)
Journal of Engineering Mechanics ; 140 ; 454-461
2012-07-30
82014-01-01 pages
Article (Journal)
Electronic Resource
Unknown
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