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      XPS, structural and antimicrobial studies of novel functionalized halloysite nanotubes

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          Abstract

          A novel robust preparation method based on thermal salt decomposition has been elaborated for synthesis of halloysite nanotubes (HNTs) impregnated with silver and iron oxide nanoparticles. The developed method is simple, time-effective, and can be employed for large scale material fabrication. Different characterization techniques, including X-ray diffraction (XRD), scanning and transmission electron spectroscopy (SEM and TEM) and energy dispersive X-ray spectroscopy (EDS) have been used to characterize the functionalized HNTs composite materials. Surface elemental and chemical state analysis was conducted using X-ray photoelectron spectrometer (XPS). The functionalized HNTs exhibit enhanced total surface area (by 17.5%) and pore volume (by 11%) compare to the raw HNTs calculated by using the Brunauer–Emmett–Teller (BET) method. It was shown that functionalized HNTs possess high antimicrobial properties towards both gram- positive and gram-negative bacteria species. The enhanced surface area and bactericidal properties of functionalized HNTs could be beneficial for employing of the prepared material as low cost filtration media for water treatment applications. Molecular dynamics (FPMD) were performed to obtain insights about possible physiochemical mechanisms for chemical adsorption and on the HNT thermal stability.

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          Canonical sampling through velocity rescaling

          The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent of the thermostat parameter also with regard to the dynamic properties.
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            Silver nanoparticles as a new generation of antimicrobials.

            Silver has been in use since time immemorial in the form of metallic silver, silver nitrate, silver sulfadiazine for the treatment of burns, wounds and several bacterial infections. But due to the emergence of several antibiotics the use of these silver compounds has been declined remarkably. Nanotechnology is gaining tremendous impetus in the present century due to its capability of modulating metals into their nanosize, which drastically changes the chemical, physical and optical properties of metals. Metallic silver in the form of silver nanoparticles has made a remarkable comeback as a potential antimicrobial agent. The use of silver nanoparticles is also important, as several pathogenic bacteria have developed resistance against various antibiotics. Hence, silver nanoparticles have emerged up with diverse medical applications ranging from silver based dressings, silver coated medicinal devices, such as nanogels, nanolotions, etc.
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              cp2k:atomistic simulations of condensed matter systems

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                Author and article information

                Contributors
                ralgaashani@hbku.edu.qa
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                14 December 2022
                14 December 2022
                2022
                : 12
                : 21633
                Affiliations
                GRID grid.418818.c, ISNI 0000 0001 0516 2170, Qatar Environment and Energy Research Institute (QEERI), Hamad Bin Khalifa University (HBKU), , Qatar Foundation, ; 34110 Doha, Qatar
                Article
                25270
                10.1038/s41598-022-25270-7
                9751097
                36517515
                93a0a89e-7a0d-400f-9842-cbb132b0926e
                © The Author(s) 2022

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 5 October 2022
                : 28 November 2022
                Categories
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                © The Author(s) 2022

                Uncategorized
                biochemistry,biological techniques,materials science,nanoscience and technology
                Uncategorized
                biochemistry, biological techniques, materials science, nanoscience and technology

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