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A New Parameterization of an All-Atom Force Field for Cellulose

  • Multiscale Experiments and Modeling in Biomaterials and Biological Materials
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Abstract

We have parametrized an AMBER force field in a TEAMFF database to accurately represent intra- and intermolecular interactions of cellulose. Parameters are obtained by fitting quantum mechanics (QM) energetic data on a training set of 12 simple and substituted heterocycles, alcohols, ethers, and saccharides. The temperature-dependent Lennard–Jones parameters were optimized by fitting experimental data of 23 molecular liquids at different temperatures using molecular dynamics (MD) simulations. Validation on cellobiose, the monomer of cellulose, exhibits excellent agreement between the data obtained by molecular mechanics calculations using the present force field and QM calculations in terms of conformational energies, structures, and vibrational frequencies. The MD simulation results of cellulose Iβ crystal agree well with the experimental data, showing a 0.1% deviation in density and less than 1% deviations in all the cell parameters.

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Acknowledgements

We acknowledge the computational resources resource provided by the High-Performance Computing (HPC) Center of Shanghai Jiao Tong University.

Funding

This work was funded by the National Natural Science Foundation of China [Grant Nos. 21673138, 21603141, 21973060].

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  1. School of Chemistry and Chemical Engineering, Materials Genome Initiative Center, and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, 200240, China

    Evangelia Charvati, Lingci Zhao, Liang Wu & Huai Sun

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  1. Evangelia Charvati
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The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. All authors contributed equally.

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Correspondence to Huai Sun.

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Charvati, E., Zhao, L., Wu, L. et al. A New Parameterization of an All-Atom Force Field for Cellulose. JOM 73, 2335–2346 (2021). https://doi.org/10.1007/s11837-021-04732-9

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