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Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation

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Abstract

The mechanical properties of Iβ crystalline cellulose are studied using molecular dynamics simulation. A model Iβ crystal is deformed in the three orthogonal directions at three different strain rates. The stress–strain behaviors for each case are analyzed and then used to calculate mechanical properties. The results show that the elastic modulus, Poisson’s ratio, yield stress and strain, and ultimate stress and strain are highly anisotropic. In addition, while the properties that describe the elastic behavior of the material are independent of strain rate, the yield and ultimate properties increase with increasing strain rate. The deformation and failure modes associated with these properties and the relationships between the material’s response to tension and the evolution of the crystal structure are analyzed.

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Acknowledgments

The authors thank the Air Force Office of Sponsored Research Grant: FA9550–11–1–0162 for support of this research.

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Authors and Affiliations

  1. School of Mechanical Engineering, Purdue University, West Lafayette, IN, USA

    Xiawa Wu

  2. Forest Products Laboratory, US Forest Service, Madison, WI, USA

    Robert J. Moon

  3. School of Engineering, University of California Merced, Merced, CA, USA

    Ashlie Martini

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  1. Xiawa Wu
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  2. Robert J. Moon
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  3. Ashlie Martini
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Correspondence to Xiawa Wu.

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Wu, X., Moon, R.J. & Martini, A. Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation. Cellulose 21, 2233–2245 (2014). https://doi.org/10.1007/s10570-014-0325-0

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  • DOI: https://doi.org/10.1007/s10570-014-0325-0

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