In this paper, we present results from molecular dynamic simulations devoted to the characterization of the interaction between water molecules and hydroxylated graphite surfaces considered as models for surfaces of soot emitted by aircraft. The hydroxylated graphite surfaces are modeled by anchoring several OH groups on an infinite graphite plane. The molecular dynamics simulations are based on a classical potential issued from quantum chemical calculations. They are performed at three temperatures (100, 200, and 250 K) to provide a view of the structure and dynamics of water clusters on the model soot surface. These simulations show that the water-OH sites interaction is quite weak compared to the water-water interaction. This leads to the clustering of the water molecules above the surface, and the corresponding water aggregate can only be trapped by the OH sites when the temperature is sufficiently low, or when the density of OH sites is sufficiently high.
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http://dx.doi.org/10.1021/jp056889t | DOI Listing |
Int J Nanomedicine
January 2025
Department of Medical Chemistry, Faculty of Medicine, Medical University of Gdansk, Gdansk, Poland.
Introduction: This article describes the invention of graphene oxide (GO) or reduced graphene oxide (rGO) functionalised with 2-methoxy estradiol. The presence of polar hydroxyl groups enables the binding of 2-ME to GO/rGO through hydrogen bonds with epoxy and hydroxyl groups located on the surface and carbonyl and carboxyl groups located at the edges of graphene flake sheets.
Methods: The patented method of producing the subject of the invention and the research results regarding its anticancer effectiveness via cytotoxicity in an in vivo model (against A375 melanoma and 143B osteosarcoma cells) are described.
Environ Res
January 2025
Key Laboratory of the Three Gorges Reservoir Region's Eco-Environment, Ministry of Education, Chongqing University, Chongqing, 400045, China. Electronic address:
Residual antibiotics in aquatic environments pose health and ecological risks due to their persistence and resistance to biodegradation. Thus, it is crucial to develop efficient technologies for the degradation of such antibiotics. This study presents a novel approach using a nano zero-valent iron/graphitic carbon nitride (nZVI/g-CN)-enhanced dielectric barrier discharge (DBD) plasma process for the degradation of ciprofloxacin (CIP).
View Article and Find Full Text PDFMolecules
December 2024
Department of Applied Chemistry, Faculty of Chemistry, Adam Mickiewicz University in Poznań, Uniwersytetu Poznańskiego 8, 61614 Poznań, Poland.
This study explores the formation of functionalized carbon surfaces through shock compression of graphite in the presence of water, modeled using molecular dynamics and the ReaxFF reactive force field. The shock compression method produces activated carbon with surface functionalities, primarily hydroxyl groups, and varying morphological properties. Two approaches, unidirectional and isotropic compression, yield distinct surface structures: the former preserves a relatively flat surface, while the latter generates corrugated features with valleys and ridges.
View Article and Find Full Text PDFEnviron Technol
January 2025
Department of Materials Engineering, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.
This study synthesises expanded graphite (EG) from graphitised carbon from waste polyethylene terephthalate (PET) bottles. The adsorbent material was characterised using FTIR, XRF, XRD, SEM, Raman Spectroscopy, and BET surface area analysis. The synthesised EG defluorinated wastewater, utilising response surface methodology (RSM) for experimental design and optimisation.
View Article and Find Full Text PDFNanotechnology
January 2025
Department of Chemistry, American University, Massachusetts Ave NW, Washington, DC 4400, United States of America.
A phenol contains a six-membered, conjugated, aromatic ring bound to a hydroxyl group. These molecules are important in biomedical studies, aromatic food preparation, and petroleum engineering. Traditionally, phenols have been measured with several analytical techniques such as UV-VIS spectroscopy, fluorescence, liquid chromatography, and mass spectrometry.
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