Crystalline Cellulose under Pyrolysis Conditions: The Structure-Property Evolution via Reactive Molecular Dynamics Simulations

Q Qiao and XB Li and LL Huang, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 360-372 (2020).

DOI: 10.1021/acs.jced.9b00701

As a primary component of cell walls of plants, algae, bacteria, and other natural biomaterials, cellulose has attracted research attention and is the key to effective conversion of natural biomaterial into processable advanced functional materials. From the chemistry point of view, a typical crystalline cellulose is composed of linear chains of hundreds of beta-1,4-linker glucose units. Therefore, inter and intra hydrogen bonding interactions play a decisive role of the structure- property relationship of cellulose based materials. Despite research progress from past decades, the fundamental mechanism of how cellulose structure transforms under pyrolysis conditions and the practical guideline of how cellulose properties are fined tuned accordingly are still incomplete. In this work, a series of reactive molecular dynamics calculations has been designed to reveal the structural evolution of crystalline cellulose under pyrolysis treatments. Through the detailed analysis of cellulose configuration change, hydrogen bonding network variation, reaction and redistribution of carbon, oxygen and hydrogen elements, and Young's modulus, a molecule level insight of crystalline cellulose and its structural evolution under pyrolysis conditions has been constructed via reactive molecular dynamics simulations. We anticipate those theoretical results could effectively promote the design, the manufacture, and the optimization of cellulose based materials for relevant emerging applications.

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