Chain Game – Unravelling the Ultrastructure of Cellulose Nanocrystals
The Chain Game aims at exploring the question of cellulose ultrastructure which is of essential importance for a deeper understanding of cellulose microfibril biosynthesis in plants. The internal structure of cellulose microfibrils (CMF) is still under intense discussion in the scientific community. Apart from fundamental interest, the crystalline building blocks, so-called cellulose nanocrystals (CNCs) are one of the few bionanomaterials and are considered promising materials with a wide range of applications, requiring knowledge of their structure. The lack of knowledge on ultrastructure compromises to some extent the impact of the molecular modelling of processes, involving CNCs. The main question regards the ultrastructure of cellulose. What are the precise geometric parameters & arrangements of cellulose macromolecules in CNCs? For transmission electron microscopy (TEM) studies: how can we minimize beam damage, and increase contrast while maintaining high resolution? For sorption experiments and MD-calculations: is there a correlation between the ratio of surfaces having hydrophilic and hydrophobic sites to sorption experiments using liquids, varying in polarity? For the determination of the geometric parameters of CNCs a combination of high-resolution STEM, MD, and multislice simulations will be employed. To elucidate the chain configuration, additional experiments exploiting surface interactions will be chosen and combined with MD studies.