Molecular Dynamics\nStudy of Hydrogen Bond Structure\nand Tensile Strength for Hydrated Amorphous Cellulose

Molecular\ndynamics (MD) simulations were conducted to investigate\nthe hydrogen-bond (H-bond) structure and its impact on the tensile\nstrength of hydrated amorphous cellulose. The study identifies a stable\nintramolecular H-bond between the hydroxyl group at position 3 and\nthe ether oxygen at position 5 (OH3···O5). Intermolecularly,\nthe hydroxyl groups at positions 2 (OH2) and 6 (OH6) form stable H-bonds.\nYoung’s modulus, maximum tensile strength, and corresponding\nstrain were calculated as functions of moisture content, while the\nH-bond network, water cluster formation, and cellulose chain orientation\nduring tensile simulations were analyzed to elucidate mechanical properties.\nThe substitution effect of cellulose on Young’s modulus is\nalso examined, revealing that the substitution of OH3 for a hydrophobic\ngroup minimally affects Young’s modulus, but substitutions\nat OH2 and OH6 significantly reduce tensile strength due to their\nroles as key intermolecular H-bond donor sites.