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Investigating the Mechanical Properties of IB Crystalline Cellulose and Dislocated Cellulose by Molecular Dynamics Simulations

Boekbijdrage - Boekhoofdstuk Conferentiebijdrage

Cellulose, being the most abundant natural polymer on earth, has been widely investigated in several theoretical and experimental studies. The highly ordered configuration of cellulose is mostly responsible for its excellent mechanical properties. Recent developments in computer simulations have encouraged scientists to look for the mechanisms controlling the mechanical behaviour of cellulosic polymers. Modelling the molecular arrangement of the different constituents in the plant cell wall, such as the crystalline and the disordered regions, and hence their contributions to mechanical and hygrothermal behaviour of natural fibres are challenging especially because experimental characterization at the nanoscale is still unclear. In this work, we have studied the mechanical properties of 36-chain Ibeta crystalline cellulose by Molecular Dynamics Simulations using GLYCAM06 force field. The geometrical arrangement of the crystal model is evaluated and compared with the experimental data. Moreover, a model of cellulose nano-fibrils (CNF) including dislocations is proposed. The elastic properties of the latter model are also investigated. Results of this study can be further used to scale-up the existing models to more general and realistic simulations of CNFs containing both crystalline and disordered regions.
Boek: Engineers Australia, 2019
Pagina's: 125 - 134
Aantal pagina's: 10
ISBN:9781925627220
Jaar van publicatie:2020