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Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose

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Abstract

Cellulose, hemicellulose, and lignin are the major chemical components in wood paper. Various types of wet and dry strength additives are used to enhance the optical and mechanical properties of recycled paper. One of the possible materials is the carbon nanotube. In order to explore the probability of the use of carbon nanotubes as reinforcing materials and to understand how carbon nanotubes affect the mechanical properties of paper, a single-walled carbon nanotube is inserted into a \({I}_{\beta }\) cellulose nanocrystal, and its mechanical properties are studied by using energy minimization and molecular dynamics (MD) simulations. During simulations, the crystals are stretched in the axial direction at a constant speed, and stress and strain are computed and recorded at the atomic level. Our results indicate that carbon nanotube can significantly enhance the mechanical properties of paper.

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All authors declare the availability of data and materials. All data is created from our research course and available from the corresponding author upon reasonable request.

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Acknowledgements

We appreciate the financial support from US DOE (Project Award No. DE-EE0007897). A computational allocation in Argonne National Laboratory is appreciated.

Funding

Funding for this research comes from the Department of Energy, USA (Project Award No. DE-EE0007897).

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Authors and Affiliations

  1. Department of Chemical and Paper Engineering, Western Michigan University, Kalamazoo, MI, 49008, USA

    Kecheng Li & Dewei Qi

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  1. Kecheng Li
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Correspondence to Dewei Qi.

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Li, K., Qi, D. Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose. J Mol Model 29, 127 (2023). https://doi.org/10.1007/s00894-023-05542-3

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