title: 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.
authors.affiliation: BASF SE, Carl-Bosch Strasse 38, Ludwigshafen 67056, Germany.
authors.forename: Murat
authors.initials: M
authors.lastname: Cetinkaya
authors.forename: Senbo
authors.initials: S
authors.lastname: Xiao
authors.forename: Frauke
authors.initials: F
authors.lastname: Gräter
mesh_terms: D000818:Animals; D003460:Crystallization; D056004:Molecular Dynamics Simulation; D047011:Silk / Q000737:chemistry*; D013112:Spiders / Q000737:chemistry
chemical_list: D047011:Silk