In this study, atomistic simulation techniques have been used to investigate the nanoscale thermodynamic and mechanical properties of bamboo fibers. In particular, the role of the three major components (cellulose, hemicellulose, and lignin) in the remarkable properties of bamboo fibers was investigated. The simulations of the density, glass transition temperature and Young's modulus resulted in predictions that were in good agreements with available experimental data. Hemicellulose was found to improve the mechanical and thermodynamic properties of the matrix whereas lignin was found to improve the adhesion between the matrix and the cellulose nanofibrils. The LCC mechanical and thermodynamic properties and adhesion energies were found to be between those of hemicellulose and lignin. The superiority of hemicellulose's mechanical properties is due to the large number of hydroxyl groups, that increases the hydrogen bond energy density. Lignin strong adherence to cellulose nanofibrils comes essentially from the large van der Waals energies between lignin and cellulose. The adhesion energy varies over the nanofibril faces. For the (100) and (□ 100) faces it was found to be the lowest due to the low hydrogen bond energy between the nanofibrils and the matrix. Comparing the results of the adhesion energies of other adjacent layers in the bamboo nanofibrils revealed that the interface of the LCC and amorphous region of cellulose nanofibrils is the weakest link in the system. It is, therefore, likely to determine the lower bound strength of bamboo fibers.
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