A posteriori error estimates for subgrid viscosity stabilized approximations of convection–diffusion equations

We derive a posteriori error estimates for subgrid viscosity stabilized finite element approximations of convection–diffusion equations in the high Péclet number regime. Two estimators are analyzed: an asymptotically robust one and a fully robust one with respect to the Péclet number. Numerical results on test cases with boundary layers or internal layers show that the asymptotically robust estimator can be used to construct adaptive meshes.     

Statistical properties of turbidity, oxygen and pH fluctuations in the Seine river estuary (France)

We consider here, the fluctuations of turbidity, oxygen and pH time series recorded from the MAREL system (Ifremer, France), which is based on the deployment of data buoys equipped with water analysis capabilities in an automated mode. We perform a spectral analysis (from 10 min to years) of these time series, and we estimate their probability density functions. Oxygen, turbidity and pH are important quantities for ecosystem studies and physics-biology couplings, and their fluctuations reveal the possible influence of environmental factors such as tides and turbulence. Turbidity variability is highly complex and does not appear to be directly coupled to turbulence, since no clear range is visible. On the other hand, oxygen percentage of saturation and pH data show remarkably nice scaling ranges, indicating an important coupling with turbulence, but also biological or chemical activity, since the statistics differ markedly from passive scalars. Several possible sources of this variability are discussed.     

Upper Bound of the Constant in Strengthened C.B.S. Inequality for Systems of Linear Partial Differential Equations

The constant in the strengthened Cauchy–Bunyakowski–Schwarz (C.B.S.) inequality plays a crucial role in the convergence rate of multilevel iterative methods as well as in the efficiency of a posteriori error estimators, that is the framework of finite element approximations of systems of partial differential equations. We consider an approximation of general systems of linear partial differential equations in R ³. Concerning a multilevel convergence rate corresponding to nested general tetrahedral meshes of size h and 2h, we give an estimate of this constant for general three-dimensional cases.     

Diffusion of vanadium in GaAs

The diffusion of Vanadium has been studied in V-doped GaAs layers (GaAs:V) grown by Metal-Organic Chemical Vapour Deposition (MOCVD) using secondary ion mass spectroscopy (SIMS). The vanadium (V) concentration profiles of sandwiched structures made of alternatively undoped and V doped GaAs layers have shown a concentration independent diffusion coefficient (D_V) for varying V doping levels from 10¹⁸ to 10¹⁹ cm⁻³. Measurements of D_V at 550, 615 and 680 °C indicate that the temperature dependence of D_V can be represented by the Arrhenius equation:  cm² s⁻¹. It is suggested that V diffuses via interstitial sites.     

Unequal twins: probability distributions do not determine everything

It is the common lore to assume that knowing the equation for the probability distribution function (PDF) of a stochastic model as a function of time tells the whole picture defining all other characteristics of the model. We show that this is not the case by comparing two exactly solvable models of anomalous diffusion due to geometric constraints: the comb model and the random walk on a random walk. We show that though the two models have exactly the same PDFs, they differ in other respects, like their first passage time distributions, their autocorrelation functions, and their aging properties.     

Friedel–Crafts Reaction of Benzyl Fluorides: Selective Activation of CF Bonds as Enabled by Hydrogen Bonding

A Friedel–Crafts benzylation of arenes with benzyl fluorides has been developed. The reaction produces 1,1‐diaryl alkanes in good yield under mild conditions without the need for a transition metal or a strong Lewis acid. A mechanism involving activation of the C? F bond through hydrogen bonding is proposed. This mode of activation enables the selective reaction of benzylic C? F bonds in the presence of other benzylic leaving groups.     

Dissecting Functional Biological Interactions Using Modular RNA Nanoparticles

Nucleic acid nanoparticles (NANPs) are an exciting and innovative technology in the context of both basic and biomedical research. Made of DNA, RNA, or their chemical analogs, NANPs are programmed for carrying out specific functions within human cells. NANPs are at the forefront of preventing, detecting, and treating disease. Their nucleic acid composition lends them biocompatibility that provides their cargo with enhanced opportunity for coordinated delivery. Of course, the NANP system of targeting specific cells and tissues is not without its disadvantages. Accumulation of NANPs outside of the target tissue and the potential for off-target effects of NANP-mediated cargo delivery present challenges to research and medical professionals and these challenges must be effectively addressed to provide safe treatment to patients. Importantly, development of NANPs with regulated biological activities and immunorecognition becomes a promising route for developing versatile nucleic acid therapeutics. In a basic research context, NANPs can assist investigators in fine-tuning the structure-function relationship of final formulations and in this review, we explore the practical applications of NANPs in laboratory and clinical settings and discuss how we can use established nucleic acid research techniques to design effective NANPs.     

Green Synthesized Zinc Oxide Nanoparticles Based on Cestrum diurnum L. of Potential Antiviral Activity against Human Corona 229-E Virus

SARS-CoV-2 has caused more than 596 million infections and 6 million fatalities globally. Looking for urgent medication for prevention, treatment, and rehabilitation is obligatory. Plant extracts and green synthesized nanoparticles have numerous biological activities, including antiviral activity. HPLC analysis of C. dirnum L. leaf extract showed that catechin, ferulic acid, chlorogenic acid, and syringic acid were the most major compounds, with concentrations of 1425.16, 1004.68, 207.46, and 158.95 µg/g, respectively. Zinc nanoparticles were biosynthesized using zinc acetate and C. dirnum extract. TEM analysis revealed that the particle size of ZnO-NPs varied between 3.406 and 4.857 nm. An XRD study showed the existence of hexagonal crystals of ZnO-NPs with an average size of 12.11 nm. Both ZnO-NPs (IC₅₀ = 7.01 and CC₅₀ = 145.77) and C. dirnum L. extract (IC₅₀ = 61.15 and CC₅₀ = 145.87 µg/mL) showed antiviral activity against HCOV-229E, but their combination (IC₅₀ = 2.41 and CC₅₀ = 179.23) showed higher activity than both. Molecular docking was used to investigate the affinity of some metabolites against the HCOV-229E main protease. Chlorogenic acid, solanidine, and catchin showed high affinity (−7.13, −6.95, and −6.52), compared to the ligand MDP (−5.66 Kcal/mol). Cestrum dinurum extract and ZnO-NPs combination should be subjected to further studies to be used as an antiviral drug.     

Design,Synthesis, and Antiproliferative Activity of Novel Neocryptolepine–Rhodanine Hybrids

A series of novel neocryptolepine–rhodanine hybrids (9a,b, 11a–d, 14, and 16a,b) have been synthesized by combining neocryptolepine core 5 modified at the C-11 position with rhodanine condensed with the appropriate aryl/hetero aryl aldehydes. Based on these findings, the structures of the hybrids were confirmed by spectral analyses. By employing the MTT assay, all hybrids were tested for their in vitro antiproliferative activity against two cancer cell lines, including MDA-MB-231 (human breast) and HepG-2 (hepatocellular carcinoma). Interestingly, the IC₅₀ values of all hybrids except 9b and 11c showed activity comparable to the standard anticancer drug, 5-fluorouracil, against HepG-2 cancer cells. Furthermore, the cytotoxicity of all the synthesized hybrids was investigated on a normal skin human cell line (BJ-1), and the results showed that these compounds had no significant cytotoxicity toward these healthy cells at the highest concentration used in this study. This study also indicated that the active hybrids exert their cytotoxic activity via the induction of apoptosis. A molecular docking study was used to shed light on the molecular mechanism of their anticancer activity. The docking results revealed that the hybrids exert their mode of action through DNA intercalation. Furthermore, in silico assessment for pharmacokinetic properties was performed on the most potent compounds, which revealed candidates with good bioavailability, high tolerability with cell membranes, and positive drug-likeness values.     

Key Role of Intramolecular Metal Chelation and Hydrogen Bonding in the Cobalt‐Mediated Radical Polymerization of N‐Vinyl Amides

This work reveals the preponderance of an intramolecular metal chelation phenomenon in a controlled radical polymerization system involving the reversible trapping of the radical chains by a cobalt complex bis(acetylacetonato)cobalt(II). The cobalt‐mediated radical polymerization (CMRP) of a series of N‐vinyl amides was considered with the aim of studying the effect of the cobalt chelation by the amide moiety of the last monomer unit of the chain. The latter reinforces the cobalt? polymer bond in the order N‐vinylpyrrolidone<N‐vinyl caprolactam<N‐methyl‐N‐vinyl acetamide, and is responsible for the optimal control of the polymerizations observed for the last two monomers. Such a double linkage between the controlling agent and the polymer, through a covalent bond and a dative bond, is unique in the field of controlled radical polymerization and represents a powerful opportunity to fine tune the equilibrium between latent and free radicals. Possible hydrogen bond formation is also taken into account in the case of N‐vinyl acetamide and N‐vinyl formamide. These results are essential for understanding the factors influencing Co? C bond strength in general, and the CMRP mechanism in particular, but also for developing a powerful platform for the synthesis of new precision poly(N‐vinyl amide) materials, which are an important class of polymers that sustain numerous applications today.