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Graphene oxide in water: a systematic computational experimental study

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Abstract

In this work, solvent effects on graphene oxide (GO) in liquid water were analyzed in terms of hydrogen bonds and electronic properties. The sequential Monte Carlo/quantum mechanics simulation was used to generate the molecular structures of the GO sheet structure in aqueous solution. It was observed a large increase of approximately 130\(\%\) in the dipole moments of the GO sheets in water solvent and hydrogen bonding statistics were obtained. In addition, INDO/CIS quantum mechanics calculations were performed in the super-molecular generated structures in order to obtain the ultraviolet–visible spectra for GO in liquid water. These theoretical results were supported by our experimental data.

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Acknowledgements

The authors thanks to brazilian funds Cnpq, Fapemig and the high-performance computer facilities of CENAPAD-SP and LNCC and the National Laboratory for Scientific Computing (LNCC/MCTI, Brazil) for providing HPC resources of the SDumont supercomputer, which have contributed to the research results reported within this paper.

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  1. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, CP 36036-330, Brazil

    Valdemir Ludwig, João Paulo Almeida de Mendonça, Alessandro Henrique de Lima, Zélia Maria Da Costa Ludwig, Geórgia Maria Amaral Junqueira, Welber Gianini Quirino & Fernando Sato

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  1. Valdemir Ludwig
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  2. João Paulo Almeida de Mendonça
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  3. Alessandro Henrique de Lima
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Correspondence to Valdemir Ludwig.

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Ludwig, V., de Mendonça, J.P.A., de Lima, A.H. et al. Graphene oxide in water: a systematic computational experimental study. Graphene Technol 5, 1–8 (2020). https://doi.org/10.1007/s41127-019-00028-7

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