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Numerical Investigation on the Mechanical Properties of Neat Cellulose Nanocrystal
Nature has evolved efficient strategies to make materials with hierarchical internal structure that often exhibit exceptional mechanical properties. One such example is found in cellulose, which has achieved a high order of functionality and mechanical properties through a hierarchical structure with an exceptional control from the atomic level all the way to the macroscopic level. Cellulose is present in a wide variety of living species (trees, plants, algae, bacteria, tunicates), and provides the base reinforcement structure used by organisms for high mechanical strength, high strength-to-weight ratio, and high toughness. Additionally, being the most abundant organic substance on earth, cellulose has been used by our society as an engineering material for thousands of years, and are prolific within our society, as demonstrated by the enormity of the world-wide industries in cellulose derivatives, paper/packaging, textiles, and forest products.
More recently, a new class of cellulose base particles are being extracted from plants/trees, cellulose nanocrystals (CNCs), which are spindle-shaped nano-sized particles (3 ̶ 20 nm in width and 50 ̶ 500 nm in length) that are distinct from the more traditional cellulose materials currently used (e.g. molecular cellulose and wood pulp). They offer a new combination of particle morphology, properties and chemical functionalities that enable CNCs for use in applications that were once thought impossible for cellulosic materials.
CNCs have shown utility in many engineering applications, for example, biomedical, nanocomposites, barrier/separation membranes and cementitious materials. To gain greater insight as to how best use CNCs in various engineering application areas, a comprehensive understanding of the mechanics of CNCs is needed. The characterization of the mechanical properties of nanomaterials via experimental testing has always been challenging due to their small size, resulting in large uncertainties related to testing near sensitivity limits of a given technique, the same is true when characterizing CNCs. For CNCs, to help offset limitations in experimental testing, numerical modeling has been useful in predicting the mechanical properties of CNCs. We present a continuum-based structural model to study the mechanical behavior of cellulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and nonbonded interactions and their behavior is obtained from atomistic simulations.
For large deformations and when there is interaction and dynamics of many particles involved, continuum models could become as expensive as MD simulations. In addition, it has been shown that traditional material models in the continuum mechanics context, cannot model all the mechanical properties of CNC, especially for large deformation. To overcome these setbacks and to be able to model real size of CNC, 50-1000 nm, and/or to increase the number of particles involved in the simulation, a so called ‘‘coarse-grained’’ (CG) model for mechanical and interfacial properties of CNC is proposed. The proposed CG model is based on both mechanical properties and crystal-crystal interactions. Parametrization of the model is carried out in comparison with all-atom (AA) molecular dynamics and experimental results of some specific mechanical and interfacial tests.
Subsequently, verification is done with other tests. Finally, we analyze the effect of interface properties on the mechanical performance of CNC-based materials including, bending of a CNC bundle, tensile load and fracture in bioinspired structure of CNCs such as staggered brick-and-mortar and Bouligand structures of interest.