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Cellulose nanocrystals (CNCs) offer excellent mechanical properties. However, measuring the strength by performing reliable experiments at the nanoscale is challenging. In this paper, we model Iβ crystalline cellulose using reactive molecular dynamics simulations. Taking the fibril twist into account, structural changes and hydrogen-bonding characteristics of CNCs during the tensile test are inspected and the failure mechanism of CNCs is analyzed down to the scale of individual bonds. The C4-O4 glycosidic bond is found to be responsible for the failure of CNCs. Finally, the effect of strain rate on ultimate properties is analyzed and a nonlinear model is used to predict the ultimate strength of 9.2 GPa and ultimate strain of 8.5% at a 1 s -1 strain rate. This study sheds light on the applications of cellulose in nanocomposites and further modeling of cellulose nanofibres.

The purpose of this study was to measure the strength of various bamboo fibres and their epoxy composites based on the bamboo ages and harvesting seasons. Three representative samples of 1-3-year-old bamboo plants were collected in November and February. Bamboo fibres and their epoxy composites had the highest tensile strength and Young's modulus at 2 years old and in November. The back-calculated tensile strengths using the "rule of mixture" of Injibara, Kombolcha, and Mekaneselam bamboo-fibre-reinforced epoxy composites were 548 ± 40-422 ± 33 MPa, 496 ± 16-339 ± 30 MPa, and 541 ± 21-399 ± 55 MPa, whereas the back-calculated Young's moduli using the "rule of mixture" were 48 ± 5-37 ± 3 GPa, 36 ± 4-25 ± 3 GPa, and 44 ± 2-40 ± 2 GPa, respectively. The tensile strengths of the Injibara, Kombolcha, and Mekaneselam bamboo-fibre-reinforced epoxy composites were 227 ± 14-171 ± 22 MPa, 255 ± 18-129 ± 15 MPa, and 206 ± 19-151 ± 11 MPa, whereas Young's moduli were 21 ± 2.9-16 ± 4.24 GPa, 18 ± 0.8-11 ± 0.51 GPa, and 18 ± 0.85-16 ± 0.82 GPa respectively. The highest to the lowest tensile strengths and Young's moduli of bamboo fibres and their epoxy composites were Injibara, Mekaneselam, and Kombolcha, which were the local regional area names from these fibres were extracted. The intended functional application of the current research study is the automobile industries of headliners, which substitute the conventional materials of glass fibres.

In this work, we study interactions of five different hemicellulose models, i.e. Galactoglucomannan, O-Acetyl-Galactoglucomannan, Fuco-Galacto-Xyloglucan, 4-O-Methylglucuronoxylan, and 4-O-Methylglucuronoarabinoxylan, and their respective binding strength to cellulose nanocrystals by molecular dynamics simulations. Glucuronoarabinoxylan showed the highest free energy of binding, whereas Xyloglucan had the lowest interaction energies amongst the five models. We further performed simulated shear tests and concluded that failure mostly happens at the inter-molecular interaction level within the hemicellulose fraction, rather than at the interface with cellulose. The presence of water molecules seems to have a weakening effect on the interactions of hemicellulose and cellulose, taking up the available hydroxyl groups on the surface of the cellulose for hydrogen bonding. We believe that these studies can shed light on better understanding of plant cell walls, as well as providing evidence on variability of the structures of different plant sources for extractions, purification, and operation of biorefineries., (Copyright © 2021 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Atomistic modelling of cellulose has widely been investigated for years using molecular dynamics simulations. In this paper, we model Iβ crystalline cellulose as well as develop a model including dislocations in between the crystal regions. The model including dislocations shows a tensile modulus of 109 GPa, 25% lower than that of the fully crystalline model (146 GPa). The change in dihedral angle preferences is analysed, and its effect on hydrogen bonding pattern is assessed. How presence of hydrogen bonds contributes to elastic properties of cellulose nano-fibrils is shown. Effect of water on the elastic modulus of fibrils is also investigated. Moreover, an illustration is given of how the tensile behaviour of fibrils is controlled by a synergy between the geometry changes occurring at the glycosidic linkage, reflected by specific torsional and glycosidic angles. These findings can be useful in further modelling of cellulosic fibrils at the atomistic and coarse-grained scales., (Copyright © 2020 Elsevier Ltd. All rights reserved.)

Hypothesis: Measuring contact angles made by liquids around individual carbon fibers (CFs) using the Wilhelmy technique is a conventional method to evaluate their surface properties. However, despite its apparent simplicity, inaccurate measurements of capillary forces and wetted lengths, due to the fineness of the CFs, as well as an improper selection of probe liquids can lead to incorrect contact angle and surface energy calculations, leading to an erroneous characterization of their surface properties., Experiments: In this study, dynamic wetting experiments of individual CFs were performed in ethylene glycol, diiodomethane, and formamide based on the Wilhelmy method. Capillary forces exerted on the CFs were recorded and analyzed in detail to calculate reliable dynamic contact angles at different contact-line velocities. The molecular-kinetic theory (MKT) and hydrodynamic approach (HD) were then used to model the experimental data and to obtain static contact angles., Findings: The analysis shows that the experimental data are in good agreement with the linear MKT suggesting that the dominant channel of energy dissipation at the contact line is the contact-line friction. From the predicted static advancing contact angle values, the surface energy components of the CFs could be obtained thus providing a way to characterize their interfacial properties and predict their compatibility with polymer matrices. This study furthermore points out the importance of choosing the correct combination of test fluids to obtain reliable surface energy results., (Copyright © 2019 Elsevier Inc. All rights reserved.)

The effect of treatment of flax with strategic enzyme combinations on the ease of fiber extraction and the chemical fiber composition is reported in this study. To contribute to the increasing demand for bio-based and sustainable materials, it is of great importance to develop optimal enzyme formulations which can replace the yet poorly controlled traditional dew retting process. Regarding the chemical composition of the fiber, enzymatic treatments all resulted in similar improvements, with an enhanced cellulose content of 81 ± 1% after polygalacturonase + xylanase treatment (vs. 64 ± 2% for green fibers). Evaluation of extraction efficiency (EE) showed that several enzyme combinations significantly increased EE in comparison with green fibers. An EE of 23 ± 6% was found for fibers extracted after polygalacturonase + pectinmethylesterase treatment, in comparison with an EE of 11 ± 1% for green fibers. Combinations with three enzymes resulted in a higher reduction of the pectin content of the fibers. The combination of enzymes shows hence promising potential but further evaluation of mechanical performance of fiber reinforced composites is needed.

Hypothesis: The architecture of complex-shaped fibres affects the motion of the contact line and the evolution of its associated menisci when a fibre is immersed into a liquid. Understanding and predicting the motion of the contact line is critical in the design of complex-shaped fibres for many engineering applications as well as for surface science. While wetting on classic circular cylinders has been well studied, singularities during the wetting process of complex-shaped fibres are not yet well understood., Experiments: The dynamic wetting behaviour of axisymmetric sinus-shaped fibres immersed vertically in a liquid volume was investigated. Fibres were 3D-printed down to micrometre dimensions, and the Wilhelmy method was used in parallel with meniscus shape analysis. Moreover, a quasi-static theoretical model predicting the contact line movement and free energy of the system evolution on these fibres is also proposed., Findings: The observation of liquid advancing and receding fronts highlighted a stick-slip motion of the meniscus depending on both the fibre surface curvature and its intrinsic wettability. The model predicts that the behaviour of the seemingly pinned and then jumping contact line, with associated changes in apparent contact angles, can be explained by the interplay between a constant local contact angle and the movement of the bulk liquid, leading to the storage of energy which is suddenly released when the contact line passes a given point of fibre curvature. Besides, acceleration/deceleration events that take place before and after the jumps are experimentally observed in good agreement with the model., (Copyright © 2019 Elsevier Inc. All rights reserved.)

Enzymes are highly advantageous compared to dew retting to reach fibers of high and consistent quality. However, no unambiguous insights have been retained from the research, i.e. lacking a clear directive of which enzyme activities are strictly needed. Methods for evaluating enzymatic retting should be standardized, with characterization of chemical, morphological and mechanical properties and analysis of the ease of extraction. Moreover, evaluation should not only be focused on the microscopic level of the fiber but the performance of the resulting composite materials should be assessed as well. The review also covers research challenges for introducing enzymatic treatment in large scale production as well as inherent limitations and economic aspects. Besides their high selectivity and environmentally-friendly processing conditions, applying enzymes may also result in a less severe mechanical post-treatment implying less fiber damage. Moreover, recycling of enzymes and utilization of byproducts may increase the economic feasibility of the process.

Wetting dynamics drive numerous processes involving liquids in contact with solid substrates with a wide range of geometries. The spreading dynamics of organic liquids and liquid metals at, respectively, room temperature and >1000 °C have been studied extensively, both experimentally and numerically; however, almost no attention has been paid to the wetting behavior of molten drops of thermoplastic polymers, despite its importance, for example, in the processing of fiber-reinforced polymer composites. Indeed, the ability of classical theories of dynamic wetting, that is, the hydrodynamic and the molecular-kinetic theories, to model these complex liquids is unknown. We have therefore investigated the spreading dynamics on glass, over temperatures between 200 and 260 °C, of two thermoplastics: polypropylene (PP) and poly(vinylidene fluoride) (PVDF). PP and PVDF showed, respectively, the highest and lowest slip lengths due to their different interactions with the glass substrate. The jump lengths of PP and PVDF are comparable to their Kuhn segment lengths, suggesting that the wetting process of these polymers is mediated by segmental displacements. The present work not only provides evidence of the suitability of the classical models to model dynamic wetting of molten polymers but also advances our understanding of the wetting dynamics of molten thermoplastics at the liquid/solid interface.

Wettability as determined from contact angle measurements is a suitable parameter for characterizing the physical bonding of a polymer matrix and reinforcing fibers, but it is very challenging to measure the capillary force exerted by a probe liquid on a fiber accurately for very fine fibers such as single carbon fibers. Herein, we propose an innovative method for measuring dynamic contact angles with a tensiometer, considering both the intrinsic variability of the carbon fiber diameter and the extremely small amplitude of the capillary forces, allowing the measurement of reliable dynamic contact angles over a large range of contact line velocities. The analysis of the contact angle dynamics by the molecular-kinetic theory permits us to check the relevancy of the measured contact angles and to obtain the static contact angle value, improving the prospect of employing tensiometry to better understand the wetting behavior of carbon fibers.