Phase structure and electrochemical characteristics of CaNi4.7Mn0.3 hydrogen storage alloy by mechanical alloying

Journal of Solid State Electrochemistry - In this paper, we study systematically the effect of ball/powder weight ratio on the morphological, structural, and electrochemical properties of...     

A control volume finite element method for three-dimensional three-phase flows

A novel control volume finite element method with adaptive anisotropic unstructured meshes is presented for three-dimensional three-phase flows with interfacial tension. The numerical framework consists of a mixed control volume and finite element formulation with a new P₁DG-P₂ elements (linear discontinuous velocity between elements and quadratic continuous pressure between elements). A “volume of fluid” type method is used for the interface capturing, which is based on compressive control volume advection and second-order finite element methods. A force-balanced continuum surface force model is employed for the interfacial tension on unstructured meshes. The interfacial tension coefficient decomposition method is also used to deal with interfacial tension pairings between different phases. Numerical examples of benchmark tests and the dynamics of three-dimensional three-phase rising bubble, and droplet impact are presented. The results are compared with the analytical solutions and previously published experimental data, demonstrating the capability of the present method.     

Auger electron emission in proton-induced interactions in living matter: A TILDA-V Monte Carlo tracking

The present work focuses on studying the contribution of the Auger electron emission in proton-induced interactions in biological matter. The Monte Carlo track-structure code, TILDA-V, was then used for modeling the protons beams of 10 keV to 100 MeV in biological matter, namely, water vapor and hydrated DNA. The main ionizing processes are described by means of an extensive set of ab initio differential and total cross sections computed within a quantum-mechanical CDW-EIS approximation.     

A Comparative Study of the Semiconductor Behavior of Organic Thin Films: TCNQ-Doped Cobalt Phthalocyanine and Cobalt Octaethylporphyrin

The structure formed by cobalt phthalocyanine (CoPc) and cobalt octaethylporphyrin (CoOEP) with electron-acceptor tetracyano-π-quinodimethane (TCNQ), was studied by Density Functional Theory (DFT) methods. According to theoretical calculations, both cobalt systems can establish dispersion forces related to TCNQ and also in both cases the link between them is built by means of hydrogen bonds. Based on the results of these DFT calculations, we developed experimental work: the organic semiconductors were doped, and the thermal evaporation technique was used to prepare semiconductor thin films of such compounds. The structure of the films was studied by FTIR and Raman spectroscopy. The optical properties of the CoPc-TCNQ and CoOEP-TCNQ films were investigated by means of UV-Vis measurements. The results obtained were used to estimate the type of transitions and the optical bandgap. The results were compared to the previously calculated theoretical bandgap. The CoOEP-TCNQ film presented the smallest theoretical and experimental bandgap. Finally, the electrical properties of the organic semiconductors were evaluated from a PET (polyethylene terephthalate)/indium tin oxide (ITO)/cobalt macrocycle-TCNQ/silver (Ag) device we prepared. The CoOEP-TCNQ-based device showed an ohmic behavior. The device manufactured from CoPc-TCNQ also showed an ohmic behavior at low voltages, but significantly changed to SCLC (space-charge limited conductivity) at high voltage values.     

Validation and Correction for 208Tl Activity to Assay 232Th in Equilibrium with Its Daughters

Physics of Particles and Nuclei Letters - The natural radioactivity measurements and analysis of 232Th have been studied using γ-ray spectroscopy depending on its decay daughters in...     

Growth of ZIF-8 MOF Films with Tunable Porosity by using Poly (1-vinylimidazole) Brushes as 3D Primers

This work reports on a novel and versatile approach to control the structure of metal–organic framework (MOFs) films by using polymeric brushes as 3D primers, suitable for triggering heterogeneous MOF nucleation. As a proof-of-concept, this work explores the use of poly(1-vinylimidazole) brushes primer obtained via surface-initiated atom transfer radical polymerization (SI-ATRP) for the synthesis of Zn-based ZIF-8 MOF films. By modifying the grafting density of the brushes, smooth porous films were obtained featuring inherently hydrophobic microporosity arising from ZIF-8 structure, and an additional constructional interparticle mesoporosity, which can be employed for differential adsorption of targeted adsorbates. It was found that the grafting density modulates the constructional porosity of the films obtained; higher grafting densities result in more compact structures, while lower grafting density generates increasingly inhomogeneous films with a higher proportion of interparticle constructional porosity.     

Transition metal complexes of Schiff base ligand based on 4,6-diacetyl resorcinol

Novel Schiff base ligand based on the condensation of 4,6-diacetyl resorcinol with 2-amino-4-methylthiazole in addition to its metal complexes with Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) ions have been synthesized. The structure, electronic properties, and thermal behaviour of Schiff base and its metal complexes have been studied by elemental analysis, mass, ¹H NMR, IR spectra, thermal analysis, and theoretically by density function theory. The ligand acted as mononegative bidentate (NO) ligand and all complexes showed octahedral geometry except Cu (II) showed tetrahedral geometry as indicated from the spectral and magnetic studies. The Cu (II), Zn (II) and Cd (II) complexes were non electrolytes while the rest of the complexes were electrolytes. The antibacterial plus anticancer activities of the parent Schiff base and its metal complexes were screened. In addition, the molecular docking study was performed to explore the possible ways for binding to Crystal Structure of Human Astrovirus capsid protein (5ibv) receptor.