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Cellulose disassembly is an important issue in designing nanostructures usingcellulose-based materials. In this work, we present a joint of experimental andtheoretical study addressing the disassembly of cellulose nanofibrils. Through2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) mediated oxidation processes,combined with atomic force microscopy results, we find the formation ofnanofibers with diameters corresponding to a single cellulose polymer chain.The formation of these polymer chains is ruled by repulsive electrostaticinteractions between the oxidized chains. Further first-principles calculationshave been done in order to provide an atomistic understanding the cellulosedisassembling processes, focusing on the balance of the interchain andintersheet interactions upon oxidation. Firstly we analyse these interaction inpristine systems, where we found the intersheet interaction stronger than theinterchain one. In the oxidized systems, we have considered the formation of(charged) carboxylate groups along the inner sites of elementary fibrils. Weshow a net charge concentration on the carboxylate groups, supporting theemergence of repulsive electrostatic interactions between the cellulosenanofibers. Indeed, our total energy results show that the weakening of thebinding strength between the fibrils is proportional to the concentration andthe net charge density of the carboxylate group. Moreover, by comparinginterchain and intersheet binding energies, we found that most of thedisassembly processes should take place by breaking the interchainO--H$\cdots$O hydrogen bond interactions, and thus supporting the experimentalobservation of single and double cellulose polymeric chains.

Disassembling of TEMPO-oxidized cellulose fibers: intersheet and interchain interactions in the isolation of nanofibers and unitary chains