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

ABSTRACT: 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.

SUBMITTER: Subasinghege Don V

PROVIDER: S-EPMC10069394 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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

Subasinghege Don Visal V Kim Lukas L David Rolf R Nauman Julia A JA Kumar Revati R

The journal of physical chemistry. C, Nanomaterials and interfaces 20230320 12

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 pr ...[more]

PMID: 37025926

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Project description:The present study focused on investigation of graphene oxide/hydroxyapatite (GO/HAp) and amine modified graphene oxide/hydroxyapatite (GO-NH2/HAp) composites as potential drug carrier agents for 5-Fluorouracil (5-FU). Incorporation of 5-Fluorouracil drug was performed via adsorption through π-π interactions and electrostatic attractions. Modification of graphene oxide was performed for the production of amine modified graphene oxide/hydroxyapatite composite with the intention of enhancing adsorption performance. The X-Ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Thermogravimetric Analysis (TGA) and zeta potential/particle size analysis were performed for particle characterization while Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) analysis were used to analyze detailed morphological properties. Experimental design studies were followed out in order to determine the effect of adsorption parameters including graphene oxide amount, pH and initial drug concentration on 5-Fluorouracil adsorption behavior. Adsorption isotherms of both composites with unmodified and modified GO were best fitted to Freundlich model with R2 values of 0.9616 and 0.9682 respectively. The maximum adsorption capacities (qm) were calculated as 47.3 mg/g and 18.4 for graphene oxide/hydroxyapatite and amine modified graphene oxide/hydroxyapatite composites respectively at pH 2.0. The highest adsorption percentage was obtained for amine modified graphene oxide/hydroxyapatite composite as 40.87 % at pH 2.0 condition. In vitro release kinetic studies revealed that compliance with Higuchi and Korsmeyer-Peppas kinetic models were observed for graphene oxide/hydroxyapatite, whereas zero order and Korsmeyer-Peppas kinetic models pointed out as the well-fitted model for amine modified graphene oxide/hydroxyapatite composite. The release period of 5-FU drug from all composites were continued up to 8-10 h in physiological conditions (pH 7.4, 37 °C) indicating an achieved controlled release. Based on the overall findings, graphene oxide/hydroxyapatite and amine modified graphene oxide/hydroxyapatite composites could be suggested as a potential drug delivery agent for 5-FU in clinical applications.

Dataset Information

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

Publications

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

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