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Molecular Dynamics Simulation Evaluating the Hydrophilicity of Nanowollastonite on Cellulose

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Abstract

To clarify the effect of nanowollastonite on the hydrophilicity of wood and wood-composite, water adsorption on the cellulose surface in the presence of nanowollastonite is investigated using a molecular dynamics method. The simulations reveal the adsorption of nanowollastonite on the cellulose surface. When nanowollastonite-cellulose gets into contact with water molecules, new hydrogen bonds form between nanowollastonite and water molecules. Consequently, the hydrogen bonds between nanowollastonite and the cellulose surface are weakened and eventually broken. As the exposure to water molecules is continued, water molecules rapidly form more hydrogen bonds with cellulose. Close agreement is found between the previous experimental observations and the theoretical results of the present research. It is concluded that nanowollastonite can only decrease the cellulose hydrophilicity for a short time.

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Funding

The work was supported by the Shahid Rajaee Teacher Training University under contract number 2271.

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Authors and Affiliations

  1. Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran, Iran

    R. Majidi

  2. Wood Science and Technology Department, Faculty of Materials Engineering and New Technologies, Shahid Rajaee Teacher Training University, Lavizan, Tehran, Iran

    H. R. Taghiyari & D. Abdolmaleki

Authors
  1. R. Majidi
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  2. H. R. Taghiyari
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  3. D. Abdolmaleki
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Corresponding author

Correspondence to R. Majidi.

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Conflict of Interests

The authors declare that they have no conflict of interests.

Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 9, pp. 1580–1587.

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Majidi, R., Taghiyari, H.R. & Abdolmaleki, D. Molecular Dynamics Simulation Evaluating the Hydrophilicity of Nanowollastonite on Cellulose. J Struct Chem 60, 1520–1527 (2019). https://doi.org/10.1134/S0022476619090178

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  • DOI: https://doi.org/10.1134/S0022476619090178

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