In this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0031084 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Experimental study on the splitting tensile failure of a carbon nanotube-modified fly ash foamed concrete filler.
Sci Rep
January 2025
School of City and Architecture Engineering, Zaozhuang University, Zaozhuang, 277160, Shandong, China.
To study the enhancement effect of carbon nanotubes (CNTs) on the splitting tensile properties of foamed concrete backfill in which cement and fly ash were used as the cementitious materials and natural sand was used as the aggregate, specimens of CNT-modified foamed concrete backfill were prepared. Brazilian splitting tests were used to investigate the splitting tensile strength of the CNT-modified foamed concrete backfill, and the digital speckle correlation method was used to analyze the stress field characteristics and crack expansion law of the specimens during splitting tensile testing. The stress-strain characteristics and energy dissipation laws of the backfill were studied at various static loading rates, and a relationship between the splitting tensile strength, ultimate strain, and loading rate was established.
View Article and Find Full Text PDFHydrophobic PU fabric with synergistic conductive networks for boosted high sensitivity, wide linear-range wearable strain sensor.
Nanotechnology
January 2025
Anhui Agricultural University, Hefei, 230036, P. R. China, Hefei, 230036, CHINA.
Strain sensing fabrics are able to sense the deformation of the outside world, bringing more accurate and real-time monitoring and feedback to users. However, due to the lack of clear sensing mechanism for high sensitivity and high linearity carbon matrix composites, the preparation of high performance strain sensing fabric weaving is still a major challenge. Here, an elastic polyurethane(PU)-based conductive fabric(GCPU) with high sensitivity, high linearity and good hydrophobicity is prepared by a novel synergistic conductive network strategy.
View Article and Find Full Text PDFConstruction of an electrochemical sensor for the detection of methyl parathion with three-dimensional graphdiyne-carbon nanotubes.
Mikrochim Acta
January 2025
CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China.
To enhance the application performance of graphdiyne (GDY) in electrochemical sensing, carbon nanotubes (CNTs) were grown in situ to construct three-dimensional nanoarchitectures of GDY-CNTs composites. GDY-CNTs showed superior electrochemical properties and detection response to MP when compared with GDY, as the in situ growth of CNTs significantly increased the electrode surface area and enhanced the electron transfer process. GDY-CNTs were successfully used to construct electrochemical sensors for methyl parathion (MP).
View Article and Find Full Text PDFComputational Tool for Determining Local Dielectric Constants in Heterogeneous Nanoscale Systems from Molecular Dynamics Trajectories.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.
In this work, we describe a computational tool designed to determine the local dielectric constants (ε) of charge-neutral heterogeneous systems by analyzing dipole moment fluctuations from molecular dynamics (MD) trajectories. Unlike conventional methods, our tool can calculate dielectric constants for dynamically evolving selections of molecules within a defined region of space, rather than for fixed sets of molecules. We validated our approach by computing the dielectric constants of TIP3P water nanospheres, achieving results consistent with literature values for bulk water.
View Article and Find Full Text PDFBioinspired Photo-Thermal Catalytic System using Covalent Organic Framework-based Aerogel for Synchronous Seawater Desalination and H2O2 Production.
Angew Chem Int Ed Engl
January 2025
Nankai University, School of Materials Science and Engineering, National Institute for Advanced Materials, TKL of Metal and Molecule-Based Material Chemistry, CHINA.
Efficient utilization of solar energy is widely regarded as a crucial solution to addressing the energy crisis and reducing reliance on fossil fuels. Coupling photothermal and photochemical conversion can effectively improve solar energy utilization yet remains challenging. Here, inspired by the photosynthesis system in green plants, we report herein an artificial solar energy converter (ASEC) composed of light-harvesting units as solar collector and oriented ionic hydrophilic channels as reactors and transporters.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!