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

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.