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Issue 22, 2011
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Bottom-up computational modeling of semi-crystalline fibers: from atomistic to continuum scale

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Abstract

A bottom-up computational approach involving Molecular Dynamics (MD) of silk fiber subunits and Finite Element (FE) simulations of whole spider silk fibers is presented. The approach is discussed with an emphasis on the benefits and bottlenecks of incorporating the atomistic and continuum models of crystalline and disordered domains in the fibers. The approach does not require any empirical parameters and it is applicable to similar semi-crystalline systems.

Graphical abstract: Bottom-up computational modeling of semi-crystalline fibers: from atomistic to continuum scale

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Publication details

The article was received on 21 Dec 2010, accepted on 28 Mar 2011 and first published on 12 Apr 2011


Article type: Communication
DOI: 10.1039/C0CP02936J
Phys. Chem. Chem. Phys., 2011,13, 10426-10429

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    Bottom-up computational modeling of semi-crystalline fibers: from atomistic to continuum scale

    M. Cetinkaya, S. Xiao and F. Gräter, Phys. Chem. Chem. Phys., 2011, 13, 10426
    DOI: 10.1039/C0CP02936J

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