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Crystalline Cellulose under Pyrolysis Conditions: The Structure–Property Evolution via Reactive Molecular Dynamics Simulations
journal contribution
posted on 2019-10-17, 12:03 authored by Qi Qiao, Xiaobao Li, Liangliang HuangAs
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 β-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.