Cellulose, a linear polymer of D-glucose, is self-assembled in plant cell walls as crystallinenanofibers. Along with its potential as a bioenergy source, cellulose has recently proven to bea versatile material with several potential applications. Despite the countless studiesregarding this biomaterial, molecular scale characterization of physical and mechanicalproperties of cellulose nanofibrils from a material perspective has proven to be elusive.Molecular dynamics simulations have been used to obtain high-resolution data regardingstructural, thermodynamic and mechanical properties of model crystalline cellulose fibrils.However, several physical and mechanical aspects are not well captured due to the limitationin temporal and spatial scales. To overcome this limitation, atomistic details have beenreplaced by lower resolution, coarse-grained approaches. Here, we introduce a coarse-grainedmodel for crystalline cellulose whose parameterization rules are consistent with theMARTINI modeling framework. Besides the limited resolution of the model, it is able tocapture the differences in mechanical properties and thermodynamics between differentcellulose crystalline allomorphs.

MARTINI model for deducing mechanical properties of cellulose fibrils

247th National Meeting (2014)

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