Two manganese(II) coordination polymers driven by (iso)nicotinoyl-hydrazone blocks and pseudohalide ancillary ligands: syntheses,structural features,and magnetic properties

Two coordination polymers, [Mn₂(μ-L¹)₂(μ-N₃)₂]_n (1) and [Mn(μ-HL²)(SCN)₂]_n (2), were assembled in a single-pot from MnCl₂·4H₂O, HL¹ (2-acetylpyridine isonicotinoylhydrazone) or HL² (2-acetylpyridine nicotinoylhydrazone) and ancillary ligand sources (NaN₃ or NH₄NCS). The products were fully characterized, including by single-crystal X-ray diffraction, which revealed a 2-D metal–organic layer in 1 and a 1-D zigzag coordination chain in 2. Both 1 and 2 are constructed from six-coordinate Mn(II) nodes that adopt distorted octahedral (MnN₅O) environments; the adjacent nodes are driven by the μ-L¹ and μ-N₃ linkers in 1 or μ-HL² linkers in 2 to form different metal–organic networks. Their topological classification was performed, disclosing the hcb and 2C1 topology in 1 and 2, respectively. Different weak non-covalent interactions promote dimensionality extension. Variable-temperature magnetic susceptibility measurements were carried out, revealing weak ferromagnetic and antiferromagnetic interactions in 1 and 2, respectively.     

Characteristics investigation on heat transfer growth of sonochemically synthesized ZnO-DW based nanofluids inside square heat exchanger

Journal of Thermal Analysis and Calorimetry - In recent decades, the growth of heat transfer using nanomaterials in the conventional base fluid has caught the attention of researchers...     

Atomistic De-novo Inhibitor Generation-Guided Drug Repurposing for SARS-CoV-2 Spike Protein with Free-Energy Validation by Well-Tempered Metadynamics

Computational drug design is increasingly becoming important with new and unforeseen diseases like COVID-19. In this study, we present a new computational de novo drug design and repurposing method and applied it to find plausible drug candidates for the receptor binding domain (RBD) of SARS-CoV-2 (COVID-19). Our study comprises three steps: atom-by-atom generation of new molecules around a receptor, structural similarity mapping to existing approved and investigational drugs, and validation of their binding strengths to the viral spike proteins based on rigorous all-atom, explicit-water well-tempered metadynamics free energy calculations. By choosing the receptor binding domain of the viral spike protein, we showed that some of our new molecules and some of the repurposable drugs have stronger binding to RBD than hACE2. To validate our approach, we also calculated the free energy of hACE2 and RBD, and found it to be in an excellent agreement with experiments. These pool of drugs will allow strategic repurposing against COVID-19 for a particular prevailing conditions.     

Palladium(II) Complexes of 1-Phosphaisoprene Molecules and Polymers: Reversible Cross-Linking of a Phosphorus-Containing Polymer

The anionic polymerization of 1-phosphaisoprene [Mes*P=C(Me)−CH=CH₂ (E- 1 )] affords poly(1-phosphaisoprene) 2 in high yield (75 %). Concentrated solutions of polymer 2 (M_n=21,800 g mol⁻¹; Đ=1.02) a P-analogue of natural rubber, undergo gelation upon treatment with [Pd(cod)Cl₂] (0.15 P equiv). Evidence for P-coordination of 2 to Pd^II was obtained by ³¹P and ¹H NMR spectroscopy. The gelation is reversed by the addition of PMe₃ and the reformation of recoverable 2 along with [Pd^II−PMe₃] complexes were confirmed by ³¹P NMR spectroscopy. The use of labile metal-ligand bonds to reversibly form gels is unprecedented and has relevance to self-healing materials. In contrast, coordination of 2 to [Pd(η³-C₃H₅)(μ-Cl)]₂ affords the well-defined complex 2 ⋅ [Pd(η³-C₃H₅)Cl] which was characterized by ³¹P, ¹H, ¹³C{¹H} NMR spectroscopy and GPC. This polymer chemistry was complemented by detailed molecular model studies of the coordination chemistry of monomer 1-phosphaisoprene E- 1 with [Pd(cod)Cl₂] and [Pd(η³-C₃H₅)(μ-Cl)]₂].     

Acetylene-Mediated Borophosphene Dirac Materials as Efficient Anode Materials for Lithium-Ion Batteries

Generally, graphynes have been generated by the insertion of acetylenic content (−C≡C−) in the graphene network in different ratios. Also, several aesthetically pleasing architectures of two-dimensional (2D) flatlands have been reported with the incorporation of acetylenic linkers between the heteroatomic constituents. Prompted by the experimental realization of boron phosphide, which has provided new insights on the boron-pnictogen family, we have modelled novel forms of acetylene-mediated borophosphene nanosheets by joining the orthorhombic borophosphene stripes with different widths and with different atomic constituents using acetylenic linkers. Structural stabilities and properties of these novel forms have been assessed using first-principles calculations. Investigation of electronic band structure elucidates that all the novel forms show the linear band crossing closer to the Fermi level at Dirac point with distorted Dirac cones. The linearity in the hole and electronic bands impose the high Fermi velocity to the charge carriers close to that of graphene. Finally, we have also unravelled the propitious features of acetylene-mediated borophosphene nanosheets as anodes in Li-ion batteries.     

Singular Propositions,Negation and the Square of Opposition

This paper contains two traditions of diagrammatic studies namely one, the Euler–Venn–Peirce diagram and the other, following tradition of Aristotle, the square of oppositions. We put together both the traditions to study representations of singular propositions (through a diagram system Venn-i, involving constants), their negations and the inter relationship between the two. Along with classical negation we have incorporated negation of another kind viz. absence (taking a cue from the notion of ‘abhãva’ existing in ancient Indian knowledge system). We have also considered the changes that take place in the context of open universe.     

Eigenvalue Bounds for the Orr—Sommerfeld Equation and their Relevance to the Existence of Backward Wave Motion—II

Results of the previous paper with this title ( M. B. Banerjee et al., Stud. Appl. Math. 103:43–50) are extended to the case of neutrally stable perturbations.     

On the formation of shock and soliton in a dense quantum dusty plasma with cylindrical geometry

Excitation of nonlinear waves in a quantum dusty plasma with various effects is analyzed when the geometry is cylindrical.This introduces the effect of finite boundary conditions on the solitary waves so generated. it is observed that the nonlinear equation deduced is cylindrical KP–Burger type leading to the generation of Shock Wave. Different situations which arises in various parameter regions are considered separately and the form of the nonlinear excitations are obtained explicitly.     

Fast Legendre spectral method for computing the perturbation of a gradient temperature field in an unbounded region due to the presence of two spheres

The temperature distribution around two spheres is considered when the main field has a constant gradient at infinity. Bispherical coordinates are used, together with a transformation of the dependent variable that leads to separation of variables. Then the solution can be sought in Legendre series with respect to one of the bispherical coordinates. An important element of the proposed work is the effective way to reduce an essentially 3D problem to a set of three 2D problems. The Legendre spectral method is shown to have an exponential convergence which is confirmed by the computations. The efficiency is so high that even for the hard cases of two closely situated spheres, an accuracy of 10^?10 is achieved with as few as 20 terms in the expansion. Solutions with both longitudinal and transverse gradients at infinity are obtained, and the contour lines of the temperature field are presented graphically. © 2009 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2010     

Measuring Lineup Difficulty By Matching Distance Metrics With Subject Choices in Crowd-Sourced Data

Graphics play a crucial role in statistical analysis and data mining. Being able to quantify structure in data that is visible in plots, and how people read the structure from plots is an ongoing challenge. The lineup protocol provides a formal framework for data plots, making inference possible. The data plot is treated like a test statistic, and lineup protocol acts like a comparison with the sampling distribution of the nulls. This article describes metrics for describing structure in data plots and evaluates them in relation to the choices that human readers made during several large Amazon Turk studies using lineups. The metrics that were more specific to the plot types tended to better match subject choices, than generic metrics. The process that we followed to evaluate metrics will be useful for general development of numerically measuring structure in plots, and also in future experiments on lineups for choosing blocks of pictures. Supplementary materials for this article are available online.