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

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...

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Bibliographic Details
Published in:Journal of molecular modeling 2018-06, Vol.24 (6), p.130-10, Article 130
Main Authors: Liu, Jie, Jiang, Xiangang, Cao, Yu, Zhang, Chen, Zhao, Guangyao, Zhao, Maoshuang, Feng, Li
Format: Article
Language:English
Subjects:
Binding energy
Characterization and Evaluation of Materials
Chemical bonds
Chemistry
Chemistry and Materials Science
Clusters
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Configurations
Density functional theory
Functional groups
Graphene
Hydrogen bonds
Lignite
Mathematical models
Molecular chains
Molecular Medicine
Original Paper
Oxidation
Oxygen
Theoretical and Computational Chemistry
Water chemistry
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Summary: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.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-018-3653-4