Photocatalytic Studies of La,Ce Co-Doped ZnO Nanoparticles

Russian Journal of Applied Chemistry - Zinc oxide nanoparticles were co-doped with varying concentrations of lanthanum (La) and cerium (Ce) ions using co-precipitation method. The resulting powders...     

Development of One-Step Non-Solvent Extraction and Sensitive UHPLC-MS/MS Method for Assessment of N-(n-Butyl) Thiophosphoric Triamide (NBPT) and N-(n-Butyl) Phosphoric Triamide (NBPTo) in Milk

N-(n-butyl) thiophosphoric triamide (NBPT) is a urease inhibitor utilised in urea-based fertilizers. In Ireland, fertilizer treated with NBPT is applied to pasture to mitigate both ammonia and nitrous oxide emissions, but concerns arise as to the potential for residues in milk products. A quick ultrafiltration extraction and ultra-high performance liquid chromatography coupled with mass spectrometry triple quadrupole (UHPLC-MS/MS) quantitation method was developed and validated in this study. The method was applied in the analysis of samples collected from a field study investigating potential transfer of NBPT residues into milk. NBPT and NBPTo residues, were extracted from fortified milk samples and analysed on a UHPLC-MS/MS with recoveries ranging from 74 to 114%. Validation of the UHPLC-MS/MS method at low (0.0020 mg kg⁻¹) and high (0.0250 mg kg⁻¹) concentration levels in line with SANTE/12682/2019 showed overall trueness in the range of 99 to 104% and precision between 1 and 10%, RSD for both compounds. The limit of quantitation (LOQ) was 0.0020 mg kg⁻¹ and other tested parameters (linearity, sensitivity, specificity, matrix effect, robustness, etc.) satisfied acceptance criteria. Stability assessment using spiked samples revealed the compounds were stable in raw and pasteurised milk for 4 weeks at –80 °C storage temperature. Maintaining samples at pH 8.5–9.0 further improved stability. Analysis of 516 milk samples from the field study found that NBPT and NBPTo concentrations were below the LOQ of 0.0020 mg kg⁻¹, thus suggesting very low risk of residues occurring in the milk. The method developed is quick, robust, and sensitive. The method is deemed fit-for-purpose for the simultaneous determination of NBPT and NBPTo in milk.     

Transforming business using digital innovations: the application of AI,blockchain, cloud and data analytics

This study explores digital business transformation through the lens of four emerging technology fields: artificial intelligence, blockchain, cloud and data analytics (i.e., ABCD). Specifically, the study investigates the operations and value propositions of these distinct but increasingly converging technologies. Due to the dynamic nature of innovation, the potential of this ABCD hybridization, integration, recombination and convergence has yet to be considered. Using a multidisciplinary approach, the findings of the study show wide-reaching and diverse applications among a variety of vertical sectors, presenting exploratory research avenues for future investigation. The study also highlights the practical implications of these new technologies.

     

Generative Adversarial Learning of Protein Tertiary Structures

Protein molecules are inherently dynamic and modulate their interactions with different molecular partners by accessing different tertiary structures under physiological conditions. Elucidating such structures remains challenging. Current momentum in deep learning and the powerful performance of generative adversarial networks (GANs) in complex domains, such as computer vision, inspires us to investigate GANs on their ability to generate physically-realistic protein tertiary structures. The analysis presented here shows that several GAN models fail to capture complex, distal structural patterns present in protein tertiary structures. The study additionally reveals that mechanisms touted as effective in stabilizing the training of a GAN model are not all effective, and that performance based on loss alone may be orthogonal to performance based on the quality of generated datasets. A novel contribution in this study is the demonstration that Wasserstein GAN strikes a good balance and manages to capture both local and distal patterns, thus presenting a first step towards more powerful deep generative models for exploring a possibly very diverse set of structures supporting diverse activities of a protein molecule in the cell.     

Removal of Heavy Metal Ions from Aqueous Solutions Using Modified Poly(styrene-alt-maleic anhydride) Copolymer as a Chelating Resin

Russian Journal of Applied Chemistry - the work, 3-(4-hydroxy phenyl)cyclopropane-1,1,2,2-tetramethyleneamine (HPCA) was synthesized. Poly(styrene-maleic anhydride) (SMA) copolymer was modified...     

Sensitivity analysis of inefficient units in data envelopment analysis

One important issue in DEA which has been studied by many DEA researchers is the sensitivity of the results of an analysis to perturbations in the data.This paper develops a procedure for performing a sensitivity analysis of the inefficient decision making units (DMUs). The procedure yields an exact “Necessary Change Region” in which the efficiency score of a specific inefficient DMU changes to a defined efficiency score.In what follows, we identify a new frontier, and prove the efficiency score of each arbitrary unit on it which is defined as the efficiency score.     

Transient Behavior in Variable Geometry Industrial Gas Turbines: A Comprehensive Overview of Pertinent Modeling Techniques

Generally, industrial gas turbines (IGT) face transient behavior during start-up, load change, shutdown and variations in ambient conditions. These transient conditions shift engine thermal equilibrium from one steady state to another steady state. In turn, various aero-thermal and mechanical stresses are developed that are adverse for engine’s reliability, availability, and overall health. The transient behavior needs to be accurately predicted since it is highly related to low cycle fatigue and early failures, especially in the hot regions of the gas turbine. In the present paper, several critical aspects related to transient behavior and its modeling are reviewed and studied from the point of view of identifying potential research gaps within the context of fault detection and diagnostics (FDD) under dynamic conditions. Among the considered topics are, (i) general transient regimes and pertinent model formulation techniques, (ii) control mechanism for part-load operation, (iii) developing a database of variable geometry inlet guide vanes (VIGVs) and variable bleed valves (VBVs) schedules along with selection framework, and (iv) data compilation of shaft’s polar moment of inertia for different types of engine’s configurations. This comprehensive literature document, considering all the aspects of transient behavior and its associated modeling techniques will serve as an anchor point for the future researchers, gas turbine operators and design engineers for effective prognostics, FDD and predictive condition monitoring for variable geometry IGT.     

Some new Ag(I), VO(II) and Pd(II) chelates incorporating tridentate imine ligand: Design,synthesis, structure elucidation,density functional theory calculations for DNA interaction,antimicrobial and anticancer activities and molecular docking studies

Some new complexes derived from VO(II), Ag(I) and Pd(II) metal ions and HNA imine ligand (L), i.e. (2‐((6‐allylidene‐2‐hydroxycyclohexa‐1,3‐dienylmethylene)amino)benzoic acid), have been prepared and their structures elucidated via molar conductance measurements, elemental analyses, infrared, NMR and electronic spectra and magnetic susceptibility estimations. Moreover, stability constants of the synthesized complexes were evaluated utilizing a spectrophotometric technique. On the basis of molar conductance and elemental analyses, the metal imine chelates have structure [M(L)], where M = Pd(II), VO(II) and Ag(I). The results indicate that the prepared HNA imine ligand acts as a tridentate moiety via nitrogen atom of azomethine group and two oxygen atoms of phenolic and carboxylic groups. All the complexes are found to be monomeric with 1:1 stoichiometry with square planar geometry for Pd(II), tetrahedral geometry for Ag(I) and distorted square pyramidal for VO(II). Theoretical density functional theory calculations were applied to verify the molecular geometry of the chelators and their metal chelates. The geometry optimization results are in agreement with experimental observations. The antimicrobial properties of the prepared HNA imine ligand and its metal chelates were evaluated against numerous plant pathogenic fungi and bacteria. The results of these studies indicate that the metal complexes exhibit a stronger antibacterial and antifungal effect compared to the imine ligand. In addition, the interaction of the metal imine chelates with calf thymus DNA was observed by way of viscosity, gel electrophoreses and spectral studies. Absorption titration studies reveal that each of the complexes is an avid binder to calf thymus DNA. Also, there are appreciable changes in the relative viscosity of DNA, which are consistent with enhanced hydrophobic interaction of the aromatic rings and intercalation mode of binding. Additionally, the cytotoxic activity of the investigated compounds against various cancer cell lines shows promising results which makes them prospective compounds for antibiotic and anticancer medicament studies. Furthermore, docking studies of the prepared compounds were conducted for confirming the biological results.     

Pd-Catalyzed Annulation of 1-Halo-8-arylnaphthalenes and Alkynes Leading to Heptagon-Embedded Aromatic Systems

A palladium-catalyzed heptagon-forming annulation reaction between 1-halo-8-arylnaphthalene and diarylacetylene is reported. The reaction is promoted using a catalytic system comprised of Pd(OAc)₂, moderately electron-deficient triarylphosphine P(4-ClC₆H₄)₃, and Ag₂CO₃ to afford benzo[4,5]cyclohepta[1,2,3-de]naphthalene derivatives in moderate to good yields, in preference to fluoranthene as a competing byproduct. Twofold annulation can also be achieved to access a novel heptagon-embedded polycyclic aromatic hydrocarbon compound.