Characterisation and reactive molecular dynamics of cellulose fibres from Stipa Tenacissima for sustainable composites

This research investigates cellulose fibres extracted from Stipa Tenacissima (alfa plant) as a reinforcement material for sustainable composites. A three-stage extraction process yielded high-quality fibres with a cellulose content of 40.36%. Fourier transform infrared spectroscopy (FTIR) confirmed successful isolation, and X-ray diffraction (XRD) showed a crystallinity index of 74.67% and a nanoscale crystallite size of 2.36 nm. Scanning electron microscopy (SEM) revealed smooth and uniform fibre morphology. Mechanical tests showed impressive tensile strength (707 MPa) and a Young's modulus of 26.7 GPa. Reactive molecular dynamics simulations using ReaxFF demonstrated the critical role of hydrogen bonds in the mechanical behavior of the fibres, with a simulated Young's modulus of 45 GPa. This study highlights that alfa cellulose fibres are promising candidates for sustainable composites, particularly in regions where Stipa Tenacissima is abundant.