The mechanisms of the formation of cellulose nanofibrils in plant cell walls are unfolding with the discovery of the structure of cellulose synthases and imaging of terminal synthase complexes. We report the results of simulation and modeling of the formation of elementary fibrils from glucan polymers. The conformational analysis shows that the polymers prefer to exclude water by forming sheets that match the hydrophilic faces of cellulose I-beta and I-alpha primarily. Further, the continuation of formation of cellulose I nanofibrils is kinetically limited by the exclusion of water and can possibly result in crystalline defects from trapped water molecules. We also report on the possibilities of inclusion of non-glucose monomers and polymers in the otherwise pure glucan-chain cellulose fibrils. This work is a summation of systematic studies using molecular simulation and advanced sampling techniques to determine some of the likely mechanisms of fibril formation and deposition into cell walls. We include analyses of hydrophobic and hydrophilic interactions, the role of water, and the order of factors contributing to fibril structure, formation, and stability.

Patterns in cellulose fibril formation

253rd National Meeting (2017)

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