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Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite

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Abstract

Graphene oxide with different degrees of oxidation was prepared and selected as a model compound of lignite to study quantitatively, using both experiment and theoretical calculation methods, the effect on water-holding capacity of oxygen-containing functional groups. The experimental results showed that graphite can be oxidized, and forms epoxy groups most easily, followed by hydroxyl and carboxyl groups. The prepared graphene oxide forms a membrane-state as a single layer structure, with an irregular surface. The water-holding capacity of lignite increased with the content of oxygen-containing functional groups. The influence on the configuration of water molecule clusters and binding energy of water molecules of different oxygen-containing functional groups was calculated by density functional theory. The calculation results indicated that the configuration of water molecule clusters was totally changed by oxygen-containing functional groups. The order of binding energy produced by oxygen-containing functional groups and water molecules was as follows: carboxyl > edge phenol hydroxyl >epoxy group. Finally, it can be concluded that the potential to form more hydrogen bonds is the key factor influencing the interaction energy between model compounds and water molecules.

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Acknowledgments

The authors are grateful to National Natural Science Foundation of China (Grant No. 51574237, 51274197), the National Basic Research Program of China (973 program, Grant No.2012CB214901) and the 111 Project (B12030) for the financial support of this work.

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Authors and Affiliations

  1. Key Laboratory of Coal Processing and Efficient Utilization of Ministry of Education, School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou, 221116, Jiangsu, China

    Jie Liu, Xiangang Jiang, Yu Cao, Chen Zhang, Guangyao Zhao, Maoshuang Zhao & Li Feng

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  1. Jie Liu
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  2. Xiangang Jiang
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  4. Chen Zhang
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  7. Li Feng
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Correspondence to Li Feng.

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Liu, J., Jiang, X., Cao, Y. et al. Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite. J Mol Model 24, 130 (2018). https://doi.org/10.1007/s00894-018-3653-4

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