Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale.

Chitosan nanocomposites mechanical properties play a major role in usage of such materials for specific areas of application, mostly in medicine and development of ecologically-friendly production. Computer-based predictive modelling of such composites will reduce costs of their development. In this paper, a multiscale approach for structural characterization and evaluation of mechanical properties is proposed based on hybrid coarse-grained/all atom molecular dynamics.

Hybrid coarse-grained/atomistic model of "chitosan + carbon nanostructures" composites.

We present a new hybrid molecular dynamics model of chitosan oligomers which is constructed specifically for studying chitosan + carbon nanostructures composites, their structure and mechanical properties. The model is derived for application within the modified molecular mechanics force field AMBER. Method of virtual sites mapping allowed to retain hexagonal rings of chitosan backbone.