Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the KCrF3 perovskite

At ambient conditions, the ternary fluoride with formula KCrF3 adopts a perovskite-type structure and incorporates the Jahn-Teller active Cr2+ (d4) whose electronic configuration and magnetic response are analogous to those of Mn3+ (d4) and Cu2+ (d9). These ingredients make it an attractive system to study owing to the striking similarities with LaMnO3 and the expected strong interplay between spin, orbital, and structural ordering phenomena. Indeed, probing the properties of KCrF3 as a function of temperature (5 < T < 300 K) has revealed a structurally and magnetically far richer phase diagram than hitherto supposed. We found that KCrF3 exhibits large cooperative Jahn-Teller distortions which are driven by orbital ordering, a series of temperature induced complex structural transitions, and weak ferromagnetism which is reminiscent of what is observed in LaMnO3.     

Implicit Shape Reconstruction of Unorganized Points Using PDE-Based Deformable 3D Manifolds

<正>In this work we consider the problem of shape reconstruction from an unorganized data set which has many important applications in medical imaging,scientific computing,reverse engineering and geometric modelling.The reconstructed surface is obtained by continuously deforming an initial surface following the Partial Differential Equation(PDE)-based diffusion model derived by a minimal volume-like variational formulation.The evolution is driven both by the distance from the data set and by the curvature analytically computed by it.The distance function is computed by implicit local interpolants defined in terms of radial basis functions.Space discretization of the PDE model is obtained by finite co-volume schemes and semi-implicit approach is used in time/scale.The use of a level set method for the numerical computation of the surface reconstruction allows us to handle complex geometry and even changing topology, without the need of user-interaction.Numerical examples demonstrate the ability of the proposed method to produce high quality reconstructions.Moreover,we show the effectiveness of the new approach to solve hole filling problems and Boolean operations between different data sets.     

Dual CD system-modified MEEKC method for the determination of clemastine and its impurities

A dual system of CDs was used for the first time in MEEKC with the aim of determining clemastine and its three main related impurities in both drug substances and tablets. The addition of methyl-β-cyclodextrin and heptakis(2,6-di-O-methyl)-β-cyclodextrin to the microemulsion pseudo-stationary phase was essential to increase the resolving power of the system to obtain a baseline separation among the compounds. The best microemulsion composition was identified by mixture design and the effects of the factors concentrations of CDs and voltage were investigated by a response surface study applying a Central Composite Design. In both cases, Derringer's desirability function made it possible to find the global optimum, which corresponded to the following combination: microemulsion, 89.8% 10 mM borate buffer pH 9.2, 1.5% n-heptane and 8.7% of SDS/n-butanol in 1:2 ratio; 18 mM methyl-β-cyclodextrin, 38 mM heptakis(2,6-di-O-methyl)-β-cyclodextrin, 17 kV. By applying these conditions, the separation was completed in about 5.5 min. The method was validated following International Conference on Harmonisation guidelines and was applied to a real sample of clemastine tablets.     

A three-dimensional symmetry result for a phase transition equation in the genuinely nonlocal regime

We consider bounded solutions of the nonlocal Allen–Cahn equation

$$\begin{aligned} (-\Delta )^s u=u-u^3\qquad { \text{ in } }\mathbb {R}^3, \end{aligned}$$

under the monotonicity condition \(\partial _{x_3}u>0\) and in the genuinely nonlocal regime in which \(s\in \left( 0,\frac{1}{2}\right) \). Under the limit assumptions

$$\begin{aligned} \lim _{x_n\rightarrow -\infty } u(x',x_n)=-1\quad { \text{ and } }\quad \lim _{x_n\rightarrow +\infty } u(x',x_n)=1, \end{aligned}$$

it has been recently shown in Dipierro et al. (Improvement of flatness for nonlocal phase transitions, 2016) that u is necessarily 1D, i.e. it depends only on one Euclidean variable. The goal of this paper is to obtain a similar result without assuming such limit conditions. This type of results can be seen as nonlocal counterparts of the celebrated conjecture formulated by De Giorgi (Proceedings of the international meeting on recent methods in nonlinear analysis (Rome, 1978), Pitagora, Bologna, pp 131–188, 1979).

     

Scalar field potentials for closed and open cosmological models

We develop a technique for the reconstruction of the potential for a scalar field or a tachyon field, reproducing a given cosmological evolution in a closed and open isotropic cosmological models. Such potentials are explicitly written down for the cases of the evolutions driven by a generic barotropic fluid and by radiation plus a cosmological constant, for the case of a scalar field. For tachyon and pseudo-tachyon fields the potentials are reconstructed for some special cases, corresponding to particular values of the barotropic index.     

The Fisher information measure and Shannon entropy for particulate matter measurements

We investigated the dynamics of particulate matter data, recorded in Tito, a small industrial area of southern Italy. The analysis of these signals was performed using the Fisher information measure (FIM), which is a powerful tool for investigating complex and nonstationary signals, and the Shannon entropy, which is a well-known tool for investigating the degree of disorder in dynamical systems. Our results point to an increase of disorder and complexity from fine to coarse particulates.     

Convenient synthetic approach to 2,4-disubstituted quinazolines

[reaction: see text] 2,4-Dialkyl or aryl quinazolines have been prepared in three steps starting from easily available anilides. A photochemically induced Fries rearrangement of the anilides gave several ortho-aminoacylbenzene derivatives that were acylated at the NH2. These acylamides underwent rapid cyclization to 2,4-disubstituted quinazolines (and benzoquinazolines) in the presence of ammonium formate under microwave activation. This procedure is compatible with different functional groups and allowed also the preparation of new quinazolines derived from naturally occurring amino acids.     

Gas-Free Amino- and Alkoxycarbonylation of Aryl Iodides in a Bioinspired Deep Eutectic Solvent with Mo(CO)6 as a Safe CO Source

The Pd-catalyzed amino- and alkoxycarbonylation of aryl iodides has been exploited, for the first time, in a bioinspired Deep Eutectic Solvent and under gas-free conditions, by using Mo(CO)₆ as the CO source. The method allows for the preparation of carboxylic amides and esters in high yields (up to 99 %), short reaction time (2 h) and under mild reaction conditions (80 °C), with a low catalyst loading (2.5 mol %). Noteworthy, in the case of N-hexylbenzamide, it has been demonstrated that both the catalyst and DES can be used for four consecutive runs, with a moderate decrease of catalytic efficiency. The methodology has been also applied to the preparation of an Active Pharmaceutical Ingredient used for the treatment of human scabies and lice.     

Variational Problems with Symmetries: A Pfaffian System Approach

Reduction methods for completely integrable Pfaffian Systems with symmetry are applied to variational problems, providing analogues of the Arnold?CLiouville Theorem and Marsden?CWeinstein reduction in the Lagrangian setting. A?generalization of the Mishchenko?CFomenko Theorem for non Abelian integrability is given in terms of solvable structures.     

Cellulose-based fiber spinning processes using ionic liquids

Cellulose - Cellulose, a natural, renewable, and environment friendly biopolymer, has been considered as a sustainable feedstock in the near future. However, only 0.3% of cellulose is today...