Evaluating role of the x–π (x = π and/or CH) stacking interactions in adsorption of the (4E,4E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-Yl)methylene)benzenamine antibacterial in armchair boron nitride nanotube
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Papers"
DOI: 10.1007/s11696-020-01137-x
Abstract: Non-covalent interactions have been investigated in several orientations of (4E,4E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine/armchair single-wall boron nitride nanotube [EE-HPDFMB/SWBNNT] complexes at ωB97X-D/6-31G(d) level of theory. Global reactivity indexes show electrophile and nucleophile roles of EE-HPDFMB and SWBNNT, respectively. This… read more here.
Keywords: adsorption; hydroxyphenyldiazenyl furan; furan methylene; boron nitride ... See more keywords
DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.12.028
Abstract: Abstract In the present work, we apply density functional theory (DFT) calculations to investigate the drug delivery performance of the boron nitride nanotube (BNNT) having hydroxyl functional groups (-OH) for Carmustine (BCNU) agent in the… read more here.
Keywords: boron nitride; nitride nanotube; drug; drug delivery ... See more keywords
Characterization of self-aggregated mitomycin C onto the boron-nitride nanotube as a drug delivery carrier: A molecular dynamics investigation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116065
Abstract: Abstract A quinone-containing anticancer drug, named Mitomycin c (MMC), is known to redox cycle and generates reactive oxygen species. The MMC's topical application is a treatment choice for those whose surgery cannot be done to… read more here.
Keywords: mmc; boron nitride; nitride nanotube; drug ... See more keywords
Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117277
Abstract: Abstract We use molecular dynamics (MD) simulations to examine the structural and dynamical properties of deep eutectic solvents (DESs)-based boron nitride nanotube (BNNT) nanofluid. The impacts of nanotube diameter on the physicochemical parameters of the… read more here.
Keywords: nanotube diameter; boron nitride; properties glyceline; nitride nanotube ... See more keywords
Enhanced Organic Photocatalysis in Confined Flow through a Carbon Nitride Nanotube Membrane with Conversions in the Millisecond Regime
Sign Up to like & getrecommendations! Published in 2021 at "ACS Nano"
DOI: 10.1021/acsnano.0c09661
Abstract: Bioinspired nanoconfined catalysis has developed to become an important tool for improving the performance of a wide range of chemical reactions. However, photocatalysis in a nanoconfined environment remains largely unexplored. Here, we report the application… read more here.
Keywords: carbon; nitride nanotube; carbon nitride; enhanced organic ... See more keywords
Hybrid Ni–Boron Nitride Nanotube Magnetic Semiconductor—A New Material for Spintronics
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01408
Abstract: Here, we report the presence of ferromagnetism in hybrid nickel–boron nitride nanotubes (BNNTs) with an ordered structure, synthesized by chemical vapor deposition using elemental boron, nickel oxide as the catalyst, and ammonia gas as the… read more here.
Keywords: microscopy; boron nitride; nanotube magnetic; nitride nanotube ... See more keywords
Enhanced nanoparticle rejection in aligned boron nitride nanotube membranes.
Sign Up to like & getrecommendations! Published in 2020 at "Nanoscale"
DOI: 10.1039/d0nr04058d
Abstract: The rejection of particles with different charges and sizes, ranging from a few Ångstroms to tens of nanometers, is key to a wide range of industrial applications, from wastewater treatment to product purification in biotech… read more here.
Keywords: boron nitride; rejection; nitride nanotube; aligned boron ... See more keywords
Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Applied Physics"
DOI: 10.1063/1.4982353
Abstract: The high-pressure behaviors of large-diameter single-walled boron nitride nanotubes (BNNTs) are studied by the first-principles method. One sp3-hybridized and three sp2/sp3-hybridized BN allotropes are obtained via compressing large diameter BNNTs. Due to the restricted movement… read more here.
Keywords: nanotube derivatives; boron nitride; nitride nanotube; induced boron ... See more keywords
Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight
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DOI: 10.2147/ijn.s298699
Abstract: Introduction Nanotube-based drug delivery systems have received considerable attention because of their large internal volume to encapsulate the drug and the ability to penetrate tissues, cells, and bacteria. In this regard, understanding the interaction between… read more here.
Keywords: boron nitride; nitride nanotube; drug; process ... See more keywords
The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study
Sign Up to like & getrecommendations! Published in 2018 at "Catalysts"
DOI: 10.3390/catal8050190
Abstract: Methane decomposition catalyzed by an Ru, Rh, or Pd atom supported on a carbon or boron nitride nanotubes was analyzed by means of the density functional theory with the M06-L hybrid functional. The results suggested… read more here.
Keywords: carbon; boron nitride; carbon nanotube; nitride nanotube ... See more keywords