Hierarchical simulations for the design of supertough nanofibers inspired by spider silk

Biological materials such as spider silk display hierarchical structures, from nano to macro, effectively linking nanoscale constituents to larger-scale functional material properties. Here, we develop a model that is capable of determining the strength and toughness of elastic-plastic composites from the properties, percentages, and arrangement of its constituents, and of estimating the corresponding dissipated energy during damage progression, in crack-opening control. Specifically, we adopt a fiber bundle model approach with a hierarchical multiscale self-similar procedure which enables to span various orders of magnitude in size and to explicitly take into account the hierarchical topology of natural materials. Hierarchical architectures and self-consistent energy dissipation mechanisms (including plasticity), both omitted in common fiber bundle models, are fully considered in our model. By considering one of the toughest known materials today as an example application, a synthetic fiber composed of single-walled carbon nanotubes and polyvinyl alcohol gel, we compute strength and specific energy absorption values that are consistent with those experimentally observed. Our calculations are capable of predicting these values solely based on the properties of the constituent materials and knowledge of the structural multiscale topology. Due to the crack-opening control nature of the simulations, it is also possible to derive a critical minimal percentage of plastic component needed to avoid catastrophic behavior of the material. These results suggest that the model is capable of helping in the design of new supertough materials.