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Conformational analysis of cellulose acetate in the dense amorphous state

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Abstract

Atomistic simulations of cellulose acetates (CAs) differing in their degree of substitution have been performed and analyzed in terms of conformation and interaction schemes. The stabilization of the structure of these cellulose derivatives is understood as a subtle balance between hydrogen bonds and the dipolar acetate-acetate interactions that are associated with important changes in the macromolecular conformation. On the one hand, cellulose and cellulose triacetate (CTA) are characterized by a single stabilization process (H-bonds and dipolar interactions respectively), showing a similar structure in their melt phase together with similar radii of gyration. On the other hand partially acetylated CAs combine both the conformational properties of cellulose and CTA but present an unexpected conformational domain, named C2, which induces a local hydrophobic pocket. These CAs are also further stabilized by hydrogen bonds between the hydroxyl and acetyl groups. Although idealized, the proposed models are realistic since they are in good agreement with literature experimental results.

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Acknowledgments

The authors want to acknowledge fruitful discussions with D. Long (LPMA, Lyon), A. Fabre and P-Y. Lahary (Solvay Lyon) and L. Heux, Y. Nishiyama and H. Chanzy (CERMAV). Support from the IT teams of Solvay was highly appreciated for the organization of simulations.

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Authors and Affiliations

  1. CERMAV, University of Grenoble Alpes, 38000, Grenoble, France

    Anthony Bocahut & Karim Mazeau

  2. CERMAV, CNRS, 38000, Grenoble, France

    Anthony Bocahut & Karim Mazeau

  3. ARTI/APMD, R&I Center Lyon, Solvay, 85 avenue des Frères Perret, 69192, Saint Fons, France

    Jean-Yves Delannoy & Caroll Vergelati

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  1. Anthony Bocahut
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Correspondence to Karim Mazeau.

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Bocahut, A., Delannoy, JY., Vergelati, C. et al. Conformational analysis of cellulose acetate in the dense amorphous state. Cellulose 21, 3897–3912 (2014). https://doi.org/10.1007/s10570-014-0399-8

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