Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces

Plane-wave density functional theory calculations were performed to investigate the binding and diffusion of hydrogen on three flat Ni surfaces, Ni(100), Ni(110), and Ni(111), and two stepped Ni surfaces, Ni(210) and Ni(531). On each surface, the favored adsorption sites were identified by considering the energy and stability of various binding sites and zero-point energy corrections were computed. Binding energies are compared with experimental and theoretical results from the literature. Good agreement with experimental and previous theoretical data is found. At surface coverages where adsorbate-adsorbate interactions are relatively weak, the binding energy of H is similar on the five Ni surfaces studied. Favorable binding energies are observed for stable surface sites, while subsurface sites have unfavorable values relative to the gas phase molecular hydrogen. Minimum energy paths for hydrogen diffusion on Ni surfaces and into subsurface sites were constructed.     

Integrated pharmacophore and docking‐based designing of dual inhibitors of aldose reductase (ALR2) and protein tyrosine phosphatase 1B (PTP1B) as novel therapeutics for insulin‐resistant diabetes and its complications

The dual inhibitors against aldose reductase (ALR2) and protein tyrosine phosphatase 1B (PTP1B) may present an anti‐diabetic potency in insulin resistance without risks of serious diabetic complications. Therefore, in the present study, we constructed two separate pharmacophore mapping‐based 3D quantitative structure–activity relationship models for ALR2 (AADRR.1109₃ with standard deviation 0.663, 0.719, F 22.3, root‐mean‐square error 0.705, 0.647, Pearson‐r 0.802) and PTP1B (AARR.15₅ with standard deviation 0.146, 0.945, F 82.70, root‐mean‐square error 0.351, 0.621, Pearson‐r 0.831) employing the dataset of 54 flavonoids as ALR2 inhibitors and 46 naphthoquinones as PTP1B inhibitors to identify structural features necessary for the inhibition of both enzymes. These models were subsequently used as 3D query search for hierarchical virtual screening‐based designing using the PHASE database of 1.5 million compounds. Designed dual inhibitors were further subjected to GLIDE XP docking analysis using high‐resolution 3D structures of ALR2 (1US0, at resolution of 0.66 Å) and PTP1B (2F71 at resolution of 1.55 Å) available in the Protein Data Bank to authenticate identified structural features with important binding interactions necessary for dual inhibition. Copyright © 2014 John Wiley & Sons, Ltd.     

Asymptotic and Partial Asymptotic Hankel Operators on $$H^2(\mathbb{D}^n)$$ H 2 ( D n ) )

In this paper, we generalize the concept of asymptotic Hankel operators on H²(D) to the Hardy space H²(Dⁿ) (over polydisk) in terms of asymptotic Hankel and partial asymptotic Hankel operators and investigate some properties in case of its weak and strong convergence. Meanwhile, we introduce i^th-partial Hankel operators on H²(Dⁿ) and obtain a characterization of its compactness for n > 1. Our main results include the containment of Toeplitz algebra in the collection of all strong partial asymptotic Hankel operators on H²(Dⁿ). It is also shown that a Toeplitz operator with symbol φ is asymptotic Hankel if and only if φ is holomorphic function in L^∞(Tⁿ).     

A Rapidly Responsive Sensor for Wireless Detection of Early and Mature Microbial Biofilms

Biofilm-associated infections, which are able to resist antibiotics, pose a significant challenge in clinical treatments. Such infections have been linked to various medical conditions, including chronic wounds and implant-associated infections, making them a major public-health concern. Early-detection of biofilm formation offers significant advantages in mitigating adverse effects caused by biofilms. In this work, we aim to explore the feasibility of employing a novel wireless sensor for tracking both early-stage and matured-biofilms formed by the medically relevant bacteria Staphylococcus aureus and Pseudomonas aeruginosa. The sensor utilizes electrochemical reduction of an AgCl layer bridging two silver legs made by inkjet-printing, forming a part of near-field-communication tag antenna. The antenna is interfaced with a carbon cloth designed to promote the growth of microorganisms, thereby serving as an electron source for reduction of the resistive AgCl into a highly-conductive Ag bridge. The AgCl−Ag transformation significantly alters the impedance of the antenna, facilitating wireless identification of an endpoint caused by microbial growth. To the best of our knowledge, this study for the first time presents the evidence showcasing that electrons released through the actions of bacteria can be harnessed to convert AgCl to Ag, thus enabling the wireless, battery-less, and chip-less early-detection of biofilm formation.     

Synergic effect of Type II ZnO/BiVO4 magnetic heterostructures for visible light-driven degradation of bisphenol A and methyl violet

Construction of an effective heterojunction for unimpeded flow of photogenerated charges and their prolonged separation is imperative for environmental photocatalysis. Herein, we have designed an efficient magnetic ZnO/BiVO₄ type-II heterostructure, which was employed for proficient degradation of persistent methyl violet dye with an efficiency of 97.6% in 90 min and a hazardous organic pollutant, namely, bisphenol A. UV-DRS and photoluminescence studies demonstrated that the fabricated nanocomposite exhibited effective light absorption and prolonged charge separation, thereby resulting in high photocatalytic efficacy under visible light irradiation. The efficacy of developed magnetic ZnO/BiVO₄ was also compared with pristine BiVO₄ and undoped magnetic ZnO, which indicated that the constructed heterostructure displayed approximately threefold and sixfold activity in contrast with bare BiVO₄ and undoped magnetic ZnO nanoparticles, respectively. Radical trapping studies, ESR analysis along with GC-MS analysis were conducted to elucidate the mechanistic pathway during the photodegradation process. This work provides a rational technical approach and research ideas for photocatalytic degradation of harmful organic pollutants in an environment-friendly manner by employing energy-efficient LEDs. Besides, good recyclability of catalyst makes it a promising candidate for large-scale applications.