Synthesis and Diverse Transformations of a Dinitrogen Dititanium Hydride Complex Bearing Rigid Acridane-Based PNP-Pincer Ligands

Studies on N₂ activation and transformation by transition metal hydride complexes are of particular interest and importance. The synthesis and diverse transformations of a dinitrogen dititanium hydride complex bearing the rigid acridane-based ^acriPNP-pincer ligands {[(^acriPNP)Ti]₂(μ₂-η¹:η²-N₂)(μ₂-H)₂} are presented. This complex enabled N₂ cleavage and hydrogenation even without additional H₂ or other reducing agents. Furthermore, diverse transformations of the N₂ unit with a variety of organometallic compounds such as ZnMe₂, MgMe₂, AlMe₃, B(C₆F₅)₃, PinBH, and PhSiH₃ have been well established at the rigid ^acriPNP-ligated dititanium framework, such as reversible bonding-mode change between the end-on and side-on/end-on fashions, diborylative N=N bond cleavage, the formal insertion of two dimethylaluminum species into the N=N bond, and the formal insertion of two silylene units into the N=N bond. This work has revealed many unprecedented aspects of dinitrogen reaction chemistry.     

Direct through anionic,cationic, and radical active species: Terminal carbon–halogen bond for “controlled”/living polymerizations of styrene

In this work, we examined the synthesis of novel block (co)polymers by mechanistic transformation through anionic, cationic, and radical living polymerizations using terminal carbon–halogen bond as the dormant species. First, the direct halogenation of growing species in the living anionic polymerization of styrene was examined with CCl₄ to form a carbon–halogen terminal, which can be employed as the dormant species for either living cationic or radical polymerization. The mechanistic transformation was then performed from living anionic polymerization into living cationic or radical polymerization using the obtained polymers as the macroinitiator with the SnCl₄/n‐Bu₄NCl or RuCp^*Cl(PPh₃)/Et₃N initiating system, respectively. Finally, the combination of all the polymerizations allowed the synthesis block copolymers including unprecedented gradient block copolymers composed of styrene and p‐methylstyrene. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019 , 57, 465–473     

The Role of Information in Managing Interactions from a Multifractal Perspective

In the framework of the multifractal hydrodynamic model, the correlations informational entropy–cross-entropy manages attractive and repulsive interactions through a multifractal specific potential. The classical dynamics associated with them imply Hubble-type effects, Galilei-type effects, and dependences of interaction constants with multifractal degrees at various scale resolutions, while the insertion of the relativistic amendments in the same dynamics imply multifractal transformations of a generalized Lorentz-type, multifractal metrics invariant to these transformations, and an estimation of the dimension of the multifractal Universe. In such a context, some correspondences with standard cosmologies are analyzed. Since the same types of interactions can also be obtained as harmonics mapping between the usual space and the hyperbolic plane, two measures with uniform and non-uniform temporal flows become functional, temporal measures analogous with Milne’s temporal measures in a more general manner. This work furthers the analysis published recently by our group in “Towards Interactions through Information in a Multifractal Paradigm”.     

Boundedness of semilinear Duffing equations at resonance in a critical situation

In this paper, we propose a sufficient and necessary condition for the boundedness of all the solutions for the equation $\ddot{x}+n^{2}x+g(x)=p(t)$ with the critical situation that $|{\int }_0^{2\pi }p(t)e^{?int}dt|=2|g(+\infty )?g(?\infty )|$ on g and p, where $n\in {\mathbb{N}}^{+}$, $p(t)$ is periodic and $g(x)$ is bounded.     

On the definition of cavitation intensity

Cavitation intensity has already been used to character the activity or strength of cavitation, and several methods are developed to measure the cavitation intensity. However, the previous definitions of cavitation intensity are often either vague or biased. In this paper, from the point of view of energy, the authors proposed a generalized definition of cavitation intensity, derived an approximate formula to calculate the cavitation intensity and discussed its measure method.     

Multiple bright and dark soliton solutions in three component spinor Bose-Einstein condensates

We investigate a quasi one dimensional spin-1 Bose-Einstein Condensates (BEC) in the absence of an external confinement governed by a system of three coupled Gross-Pitaevskii (GP) equation. Based on the Lax-pair, we construct one soliton solution employing gauge transformation method. In addition, the multiple bright and dark soliton solutions are obtained by properly choosing amplitude dependent parameter in the Lax-pair. The results of the paper emphasizes the richness in the structure of soliton solutions admitted by the spin components, a phenomenon which has never been brought out to the fore. We have also extended the gauge transformation method to generate two soliton solutions.     

Phase stability and temperature effect in ScX (X=S,Se and Te) compounds

Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li₂O₂-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method.     

A study on the phase transformation behaviour of Cu-20wt.Sn alloy produced using powder metallurgy method: Experimental and molecular dynamics modelling

In this study, Cu-20wt.Sn alloy was produced by powder metallurgy (PM) method by using high purity element powders. The phases in the microstructure of the produced alloy were determined by XRD study. The phase transformation behaviour of the alloy was investigated by DSC and modelling method. Moreover, the Cu-20wt.Sn alloy system was modelled with molecular dynamics (MD) simulation based on modified Embedded Atom Method (MEAM). The radial distribution function (RDF) was calculated to determine the structural properties of system during the phase transformations. The experimental results showed that the transformation ($\alpha +\delta$) → ($\alpha +\gamma$) occur at temperature above 500°C. The simulation results showed that the phase transformation $\alpha +\delta \to \alpha +\gamma$ occurs at 550°C temperature. Our simulation results are in reasonable agreement with the experimental data.     

Coordinate transformation and construction of finite element mesh in a diverted tokamak geometry

A coordinate transformation technique between straight magnetic field line coordinate system (Ψ, θ) and Cartesian coordinate system (R, Z) is presented employing a Solov'ev solution of the Grad-Shafranov equation. Employing the equilibrium solution, the poloidal magnetic flux Ψ(R, Z) of a diverted tokamak, magnetic field line equation is solved computationally to find curves of constant poloidal angle θ, which provides us with explicit relations R = R(Ψ, θ) and Z = Z(Ψ, θ). Correspondingly, conversion from one coordinate to the other along particle trajectories in the vicinity of separatrix is demonstrated. Based on the magnetic structure, a finite element mesh is generated in a diverted tokamak geometry to solve Poisson's equation.