Modeling of negative Poisson’s ratio (auxetic) crystalline cellulose Iβ

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Yao, Yong T. ; Alderson, Kim L. ; Alderson, Andrew (2016)

Energy minimizations for unstretched and stretched cellulose models using an all-atom empirical force field (Molecular Mechanics) have been performed to investigate the mechanism for auxetic (negative Poisson’s ratio) response in crystalline cellulose Iβ from kraft cooked Norway spruce. An initial investigation to identify an appropriate force field led to a study of the structure and elastic constants from models employing the CVFF force field. Negative values of on-axis Poisson’s ratios nu31 and nu13 in the x1-x3 plane containing the chain direction (x3) were realized in energy minimizations employing a stress perpendicular to the hydrogen-bonded cellobiose sheets to simulate swelling in this direction due to the kraft cooking process. Energy minimizations of structural evolution due to stretching along the x3 chain direction of the ‘swollen’ (kraft cooked) model identified chain rotation about the chain axis combined with inextensible secondary bonds as the most likely mechanism for auxetic response.
  • References (79)
    79 references, page 1 of 8

    Alderson A, Alderson K (2007) Auxetic materials. Proc Inst Mech Eng Part G J Aerosp Eng 221:565-576

    Alderson KL, Evans KE (1992) The fabrication of microporous polyethylene having a negative Poisson's ratio. Polymer 33:4435-4438

    Alderson A, Evans KE (2002) Molecular origin of auxetic behavior in tetrahedral framework silicates. Phys Rev Lett 89:225503-1

    Alderson KL, Pickles AP, Neale PJ, Evans KE (1994) Auxetic polyethylene: the effect of a negative Poisson's ratio on hardness. Acta Metall Mater 42:2261-2266

    Alderson KL, Webber RS, Mohammed UF, Murphy E, Evans KE (1997) An experimental study of ultrasonic attenuation in microporous polyethylene. Appl Acoust 50:23-33

    Alderson KL, Alderson A, Smart G, Simkins VR, Davies PJ (2002) Auxetic polypropylene fibres Part 1-manufacture and characterisation. Plast Rubbers Compos 31:344-349

    Alderson A, Davies PJ, Williams MR, Evans KE, Alderson KL, Grima JN (2005) Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised organic (polymeric honeycomb) host-guest system. Mol Simul 31:897-905

    Asensio JL, Martin-Pastor M, Jimenez-Barbero J (1995) The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl a-lactoside. Int J Biol Macromol 17:137-148

    Atalla RH, Van der Hart DL (1984) Native cellulose: a composite of two distinct crystalline forms. Science 223:283-285

    Baughman RH, Galva˜o DS (1993) Crystalline network with unusual predicted mechanical and thermal properties. Nature 365:735-737

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