Caesium carbonate supported on hydroxyapatite‐encapsulated Ni0.5Zn0.5Fe2O4 nanocrystallites as a novel magnetically basic catalyst for the one‐pot synthesis of pyrazolo[1,2‐b]phthalazine‐5,10‐diones

A novel nanomagnetic basic catalyst of caesium carbonate supported on hydroxyapatite‐coated Ni_0.5Zn_0.5Fe₂O₄ magnetic nanoparticles (Ni_0.5Zn_0.5Fe₂O₄@HAP‐Cs₂CO₃) was prepared. This new catalyst was fully characterized using Fourier transform infrared spectroscopy, transmission and scanning electron microscopy, X‐ray diffraction and vibrating sample magnetometry techniques, and then the catalytic activity of this catalyst was investigated in the synthesis of 1H‐pyrazolo[1,2‐b]phthalazine‐5,10‐dione derivatives. Also, Ni_0.5Zn_0.5Fe₂O₄@HAP‐Cs₂CO₃ could be reused at least five times without significant loss of activity and could be recovered easily by applying an external magnet. Thus, the developed nanomagnetic catalyst is potentially useful for the green and economic production of organic compounds. Copyright © 2015 John Wiley & Sons, Ltd.     

Superior performance of the machine-learning GAP force field for fullerene structures

Structural Chemistry - Carbon force fields are widely used for obtaining structural properties of carbon nanomaterials. We evaluate the performance of a wide range of carbon force fields for...     

Definition and detection of data-based uniqueness in evaluating bilinear (two-way) chemical measurements

Multivariate curve resolution methods, frequently used in analyzing bilinear data sets, result in ambiguous decomposition in general. Implementing the adequate constraints may lead to reduce the so-called rotational ambiguity drastically, and in the most favorable cases to the unique solution. However, in some special cases, non-negativity constraint as minimal information of the system is a sufficient condition to resolve profiles uniquely. Although, several studies on exploring the uniqueness of the bilinear non-negatively constrained multivariate curve resolution methods have been made in the literature, it has still remained a mysterious question. In 1995, Manne published his profile-based theorems giving the necessary and sufficient conditions of the unique resolution. In this study, a new term, i.e., data-based uniqueness is defined and investigated in details, and a general procedure is suggested for detection of uniquely recovered profile(s) on the basis of data set structure in the abstract space. Close inspection of Borgen plots of these data sets leads to realize the comprehensive information of local rank, and these argumentations furnish a basis for data-based uniqueness theorem. The reported phenomenon and its exploration is a new stage (it can be said fundament) in understanding and describing the bilinear (matrix-type) chemical data in general.     

Black-body radiation of noncommutative gauge fields

The black-body radiation is considered in a theory with noncommutative electromagnetic fields; that is noncommutativity is introduced in field space, rather than in real space. A direct implication of the result on cosmic microwave background map is argued.     

3D discrete X-ray transform

The analysis of 3D discrete volumetric data becomes increasingly important as computation power increases. 3D analysis and visualization applications are expected to be especially relevant in areas like medical imaging and nondestructive testing, where elaborated continuous theory exists. However, this theory is not directly applicable to discrete datasets. Therefore, we have to establish theoretical foundations that will replace the existing inexact discretizations, which have been based on the continuous regime. We want to preserve the concepts, properties, and main results of the continuous theory in the discrete case. In this paper, we present a discretization of the continuous X-ray transform for discrete 3D images. Our definition of the discrete X-ray transform is shown to be exact and geometrically faithful as it uses summation along straight geometric lines without arbitrary interpolation schemes. We derive a discrete Fourier slice theorem, which relates our discrete X-ray transform with the Fourier transform of the underlying image, and then use this Fourier slice theorem to derive an algorithm that computes the discrete X-ray transform in O(n⁴logn) operations. Finally, we show that our discrete X-ray transform is invertible.     

Incremental unknowns preconditioning for solving the Helmholtz equation

An efficient preconditioner is developed for solving the Helmholtz problem in both high and low frequency (wavenumber) regimes. The preconditioner is based on hierarchical unknowns on nested grids, known as incremental unknowns (IU). The motivation for the IU preconditioner is provided by an eigenvalue analysis of a simplified Helmholtz problem. The performance of our preconditioner is tested on the iterative solution of two‐dimensional electromagnetic scattering problems. When compared with other well‐known methods, our technique is shown to often provide a better numerical efficacy and, most importantly, to be more robust. Moreover, for the best performance, the number of IU levels used in the preconditioner should be designed for the coarsest grid to have roughly two points per linear wavelength. This result is consistent with the conventional sampling criteria for wave phenomena in contrast with existing IU applications for solving the Laplace/Poisson problem, where the coarsest grid comprises just one interior point. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2007     

Influence of Relative Permeability on the Stability Characteristics of Immiscible Flow in Porous Media

Relative permeability functions for immiscible displacements in porous media show a wide range of profiles. Although, this behavior is well known, its impact on the stability of the displacement process is unexplored. Our analysis clearly demonstrates for the first time that the viscous instability characteristics of two-phase flows are governed not only by their end point values, but are strongly dependent on the actual profile of relative permeability functions. Linear stability analysis predicts the capacity of the flow to develop large scale fingers which can result in substantial bypassing of the resident fluid. It is observed that relative permeability functions attributed to drainage processes yield a more unstable displacement as compared to functions related to imbibition processes. Moreover, instability is observed to increase for those relative permeability functions which result from increased wettability of the wetting fluid. High accuracy numerical simulations show agreement with these predictions and demonstrate how large amplitude viscous fingers result in significant bypassing for certain relative permeability functions. In the nonlinear regime, the finger amplitude grows at a rate ∝ t^1/2 initially, drops to t^1/4 at a later time and finally grows ∝ t. The basic mechanisms of finger interaction, however, are not substantially influenced by relative permeability functions.