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

Authors: Ikrame Nague; Fatima-ezzahra Loudifa; Amine Moubarik; Latifa Laallam; Ahmed Jouaiti

Addresses: Faculty of Sciences and Technology, Laboratory of Molecular Chemistry, Materials and Catalysis, Sultan Moulay Slimane University, BP 523, 23000, Beni-Mellal, Morocco ' Faculty of Sciences and Technology, Laboratory of Molecular Chemistry, Materials and Catalysis, Sultan Moulay Slimane University, BP 523, 23000, Beni-Mellal, Morocco ' Polydisciplinary Faculty, Chemical Processes and Applied Materials Team, Sultan Moulay Slimane University, BP 592, 23000, Beni-Mellal, Morocco ' Faculty of Sciences and Technology, Laboratory of Molecular Chemistry, Materials and Catalysis, Sultan Moulay Slimane University, BP 523, 23000, Beni-Mellal, Morocco ' Faculty of Sciences and Technology, Laboratory of Molecular Chemistry, Materials and Catalysis, Sultan Moulay Slimane University, BP 523, 23000, Beni-Mellal, Morocco

Abstract: 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.

Keywords: biomaterials; cellulose; FT-IR; mechanical properties; reactive molecular dynamics.

DOI: 10.1504/IJNBM.2026.153235

International Journal of Nano and Biomaterials, 2026 Vol.11 No.3, pp.248 - 265

Received: 29 Dec 2024
Accepted: 10 Dec 2025
Published online: 29 Apr 2026 *

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