Adsorption Studies at the Graphene Oxide–Liquid Interface: A Molecular Dynamics Study

The adsorption of organic aromatic molecules, namely aniline, onto graphene oxide is investigated using molecular simulations. The effect of the oxidation level of the graphene oxide sheet as well as the presence of two different halide salts, sodium chloride and sodium iodide, were examined. The aniline molecule in the more-reduced graphene oxide case, in the absence of added salt, showed a slightly greater affinity for the graphene oxide–water interface as compared to the oxidized form. The presence of the iodide ion increased the affinity of the aniline molecule in the reduced case but had the opposite effect for the more-oxidized form. The effect of oxidation and added salt on the interfacial water layer was also examined.

• Publication year

  2023

• Venue

  The journal of physical chemistry. C, Nanomaterials and interfaces

• Publication date

  2023-03-20

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1021/acs.jpcc.2c07080PMID 37025926PMCID 10069394
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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