Nitrogen-Based Gas Molecule Adsorption on a ReSe2 Monolayer via Single-Atom Doping: A First-Principles Study.

Two-dimensional materials have shown immense promise for gas-sensing applications due to their remarkable surface-to-volume ratios and tunable chemical properties. However, despite their potential, the utilization of ReSe2 as a gas-sensing material for nitrogen-containing molecules, including NO2, NO, and NH3, has remained unexplored. The choice of doping atoms in ReSe2 plays a pivotal role in enhancing the gas adsorption and gas-sensing capabilities. Herein, the adsorption properties of nitrogen-containing gas molecules on metal and non-metal single-atom (Au, Pt, Ni, P, and S)-doped ReSe2 monolayers have been evaluated systematically via ab initio calculations based on density functional theory. The findings strongly suggest that intrinsic ReSe2 has better selectivity toward NO2 than toward NO and NH3. Moreover, our results provide compelling evidence that all of the dopants, with the exception of S, significantly enhance both the adsorption strength and charge transfer between ReSe2 and the investigated molecules. Notably, P-decorated ReSe2 showed the highest adsorption energy for NO2 and NO (-1.93 and -1.52 eV, respectively) with charge transfer above 0.5e, while Ni-decorated ReSe2 exhibited the highest adsorption energy for NH3 (-0.76 eV). In addition, on the basis of transition theory, we found that only Au-ReSe2 and Ni-ReSe2 can serve as reusable chemiresisitve gas sensors for reliable detection of NO and NH3, respectively. Hence, our findings indicate that gas-sensing applications can be significantly improved by utilizing a single-atom-doped ReSe2 monolayer.

MoTe2/InN van der Waals heterostructures for gas sensors: a DFT study.

Vertical van der Waals (vdW) heterostructures have shown potential for gas sensing owing to their remarkable sensitivity. However, the optimization process for achieving the best gas sensing performance is complicated by the heterostructure's reliance on both physical and electrical characteristics. This study employs density functional theory (DFT) to analyse the structural and electronic parameters of a MoTe2/InN vdW heterostructure. The findings of this study indicate that the vdW heterostructure has a type-II band alignment with higher adsorption energy towards NH3, NO2, and SO2 than the individual monolayers. In specific, the heterostructure is well suited for NO2 detection but has limitations in reliably detecting NH3 and SO2 due to longer recovery times. We find significant hybridization between the adsorbate and interacting surfaces' orbitals and a notable presence of NO2 molecular orbitals in proximity to the Fermi level. Additionally, dielectric and work function modulations offer a viable means to develop optical-based gas sensors that can selectively detect NO2. Our research provides valuable insights into vdW heterostructure design for high-performance gas sensors.

Magnetite-sepiolite nanoarchitectonics for improving zein-based bionanocomposite foams.

Magnetic nanoarchitectures have been used to introduce multifunctionality in biopolymeric matrices. Bionanocomposite foams based on the corn protein zein were prepared for the first time using the hydrophobic properties of zein in a sequential treatment consisting of the removal of ethanol-soluble fractions, followed by the water swelling of the remaining phase and a further freeze-drying process. When this protocol is applied to zein pellets, they can be consolidated as porous monoliths. Moreover, it is possible to incorporate diverse types of inorganic nanoparticles in the starting pellet to produce the bionanocomposite foams. In particular, the preparation of superparamagnetic foams has been explored using two approaches: the direct incorporation of magnetite nanoparticles in a ferrofluid by impregnation in the foams, and the application of the foaming process to mixtures of zein with magnetite nanoparticles alone or previously assembled into sepiolite clay fibers. The first methodology leads to the production of inhomogeneous foams, while the use of magnetite nanoparticles and better Fe3O4-sepiolite nanoarchitectured materials as fillers results in more homogeneous materials with improved water stability and mechanical properties, offering superparamagnetic behavior. The resulting multifunctional foams have been tested in adsorption processes using the herbicide 4-chloro-2-methylphenoxyacetic acid as a model pollutant, confirming their potential utility in decontamination applications in open waters as they can be easily recovered from the aqueous medium using a magnet.

Fabrication and evaluation of nanocontainers for lipophilic anticancer drug delivery in 3D in vitro model.

Presently, most of anticancer drugs are high toxic for normal cells and, and as a result, they have severe side effects. Moreover, most of the formulations are lipophilic and have poor selectivity. To overcome these limitations, various drug delivery systems could be proposed. The aim of the current study was to fabricate novel polysaccharide nanocontainers (NC) by one-step ultrasonication technique and to evaluate their accumulation efficacy and cytotoxicity in 2D (monolayer culture) and 3D (tumor spheroids) in vitro models. NC with mean sizes in a range of 340-420 nm with the core-shell structure are synthetized and characterized. The NC shell is composed from diethylaminoethyl dextran/xanthan gum polyelectrolyte complex, while the hydrophobic core was loaded with the lipophilic anticancer drug thymoquinone. To enhance NC accumulation in human breast adenocarcinoma MCF-7 cells, the NC surface was modified with poly-L-lysine (PLL) or polyethylene glycol. Cell uptake of the NC loaded with Nile Red into the tumor cells was investigated by laser scanning confocal microscopy, fluorescent flow cytometry and fluorimetry. Modification of the NC with PLL allowed to obtain the optimal drug delivery system with maximal cytotoxicity, which was tested by MTT-test. The developed NC are promising for lipophilic anticancer drug delivery.

Characterization of two Cuban colonies of Rhipicephalus microplus ticks.

Rhipicephalus microplus (Canestrini, 1888) is one of the species with medical and economic relevance that has been reported in the list of Cuban tick species. Some morphological characterizations about the R. microplus species in Cuba have been published; however, molecular studies are lacking. Molecular phylogenetic analyses have grouped R. annulatus, R. australis and three clades of R. microplus in a complex named R. microplus. The present study aimed to characterize two R. microplus tick isolates, established as colonies at the Cuban National Laboratory of Parasitology. Morphological characterization of adult specimens was carried out by using Scanning Electron Microscopy. The sequences of mitochondrial genes: 12S rRNA, 16S rRNA and the subunit I of cytochrome c oxidase (coxI) and one nuclear sequence: internal transcribed spacer 2 (its2) were used for phylogenetic analyses. The life cycle under laboratory conditions for both isolates was also characterized. Tick specimens of both colonies showed morphological characteristics comparable with those distinctive for the R. microplus species. Phylogenies based on mitochondrial gene sequences identified congruently the Cuban tick colonies within the clade A of R. microplus. The life cycle of both isolates under laboratory conditions lasted 65 ± 5 days and the reproductive performance of female ticks of each colony also were similar with approximately 2500 larvae obtained from fully engorged female ticks. This study constitutes the first molecular characterization of ticks from the R. microplus species in Cuba.