Analytical $$\boldsymbol{\alpha}\boldsymbol{+}\boldsymbol{\alpha}$$ Potential for Energy Range between 6 and 280 MeV

Physics of Atomic Nuclei - In this work we derive analytically a real $$\alpha+\alpha$$ potential using the JLM effective nucleon–nucleon (NN) interaction. The aim is to obtain analytically...     

Meeting the sustainable development goals in a tropical climate

This article reflects on the Federation of Asian Chemical Societies (FACS) Citation Award Lecture delivered in the Industrial Technology Research Institute Symposium on CO₂ Utilization and Green Technology during the 18th Asian Chemical Congress held in Taipei, December 12, 2019. Malaysia produces sizable amounts of palm oil and palm kernel oil, with palm fronds and tree trunks as the main waste. At the Malaysia Japan International Institute of Technology, the biomass was decomposed to produce fine chemicals, used as substrate for mushroom growth, and converted to bio-coke for heat energy. A notable difference has been found regarding the emission of greenhouse gases from a natural peat forest and those from the oil palm plantation converted from peatlands, where in the palm plantation, water table is lowered and aerobic processes occurs, resulting in more CO₂ being released compared to CH₄. The introduction of fertilizers to the plantation resulted in more N₂O being released. The team has also pioneered a project to plant temperate vegetables. Cooling pipes (16–18°C with circulating water cooled by chiller) were embedded within each thermal conditioning soil plot. Lettuce and radish, the experimental plants, showed good growth in the thermal conditioning soil due to nitrogen-fixing bacteria, which were destroyed at a higher temperature.     

Back Cover: Bio-Inspired Bimetallic Cooperativity Through a Hydrogen Bonding Spacer in CO2 Reduction (Angew. Chem. Int. Ed. 8/2023)

At the core of carbon monoxide dehydrogenase (CODH) active site two metal ions together with hydrogen bonding scheme from amino acids orchestrate the interconversion between CO₂ and CO. We have designed a molecular catalyst implementing a bimetallic iron complex with an embarked second coordination sphere with multi-point hydrogen-bonding interactions. We found that, when immobilized on carbon paper electrode, the dinuclear catalyst enhances up to four fold the heterogeneous CO₂ reduction to CO in water with an improved selectivity and stability compared to the mononuclear analogue. Interestingly, quasi-identical catalytic performances are obtained when one of the two iron centers was replaced by a redox inactive Zn metal, questioning the cooperative action of the two metals. Snapshots of X-ray structures indicate that the two metalloporphyrin units tethered by a urea group is a good compromise between rigidity and flexibility to accommodate CO₂ capture, activation, and reduction.     

Synthesis of Nanoporous Ni‐Co Mixed Oxides by Thermal Decomposition of Metal‐Cyanide Coordination Polymers

A straightforward strategy to prepare nanoporous metal oxides with well‐defined shapes is highly desirable. Through thermal treatment and a proper selection of metal‐cyanide coordination polymers, nanoporous nickel‐cobalt mixed oxides with different shapes (i.e., flakes and cubes) can be easily prepared. Our nanoporous materials demonstrate high electrocatalytic activity for oxygen evolution reaction.     

Vibrational spectroscopy,electrical characterization,nonlinear optical properties and DFT calculation of (NEt4)(H2AsO4)(H3AsO4)2

An organic-inorganic compound of tetraethylammonium dihydrogenarsenate bis(arsenic acid) salts of formula (NEt₄)(H₂AsO₄)(H₃AsO₄)₂, a potential new nonlinear optical material, was prepared by a slow evaporation technique and characterized by IR and Raman spectroscopy accomplished with DFT calculation and electrical-dielectrical measurements. The structure has been solved using direct method and refined by least-squares analysis. In this case, the structure consists of infinite parallel two-dimensional planes built of mutually H₂AsO₄^?, H₃AsO₄ tetrahedra connected by strong O–H?O hydrogen bonding giving birth to trimers. The geometry, first hyperpolarizability and harmonic vibrational wavenumbers were calculated by means of density functional theory (DFT) with the B3LYP/6-31G(d) level of theory. Good consistency was found between the calculated and the experimental structure, IR, and Raman results. The first hyperpolarizability β_tot of the title compound is about 1.75 times more than that of the reference crystal KDP. The complex impedance has been investigated in relation to the temperature and frequency ranges 297 and 373 K and 1 to 100 KHz, respectively. The conductivity temperature variation shows a typical Arrhenius-type behavior with a linear dependence on logarithm of conductivity. Transport properties in this material appear to be due to proton hopping mechanism.     

Spectral Element Discretization of the Circular Driven Cavity. Part IV: The Navier-Stokes Equations

This paper deals with the spectral element discretization of the Navier-Stokes equations in a disk with discontinuous boundary data, which is known as the driven cavity problem. The numerical treatment does not involve any regularization of these data. Relying on a variational formulation in the primitive variables of velocity and pressure, we describe a discretization of these equations and derive error estimates in appropriate weighted Sobolev spaces. We propose an algorithm to solve the nonlinear discrete system and present numerical experiments to verify its efficiency.     

Microscopic Spin–Orbit Potential for Proton + $${}^{9}$$ Be Scattering

Physics of Atomic Nuclei - The elastic scattering differential cross-section ( $$d\sigma/d\Omega$$ ) and the vector analyzing power ( $$A_{y}$$ ) are reanalyzed simultaneously for the $$p+^{9}$$ Be...     

Effect of the End Groups and the Solvent on the Gelation of the Hybrid Materials from Poly (Vinyl Chloride) (PVC) and Oligo Phenylene Vinylene (OPV)

Abstract

The role of the end-groups of three oligophenylene vinylene (OPV) and the solvents on the hybrid materials from poly (vinyl chloride) (PVC) and the OPV are examined. The gelation of the three organogel OPVs and of the hybrid materials in bromobenzene and benzyl alcohol was characterized. The morphology, as well as the thermodynamic properties, of these OPV and hybrid materials showed that they depended mostly on the solvent and very little on the different end-groups located on the OPV backbones.     

Effect of Bulky Functional Groups on Donor and Acceptor Interactions and their Photoluminescence Properties

Material designs that use donor and acceptor units are often found in organic optoelectronic devices. Molecular level insight into the interactions between donors and acceptors are crucial for understanding how such interactions can modify the optical properties of the organic optoelectronic materials. In this paper, tris(4-(tert-butyl)phenyl)amine (pTPA) was synthesized as a donor in order to compare with unmodified triphenylamine (TPA) in a donor–acceptor system by having 2,4,6-triphenyl-1,3,5-triazine (TRZ) as an acceptor. Dimerization of donors and acceptors occurred in solvent when the concentration of solute is high. At 0 K, using a polarizable continuum model, the nitrogen atom of TPA is found to stack on top of the center of triazine of TRZ, whereas such alignment is offset in pTPA and TRZ. We attributed such alignment in TPA-TRZ as the result of attractive interactions between partial localization of 2p_z electrons at the nitrogen atom of TPA and the π deficiency of triazine in TPA-TRZ. By taking into account random motions of the solvent effect at 300 K in quantum molecular dynamics and classical molecular dynamics simulations to interpret the marked difference in emission spectra between TPA-TRZ and pTPA-TRZ, it was revealed that the attractive interaction between pTPA and TRZ in toluene is weaker than TPA and TRZ. Because of the weaker attractive interaction between pTPA and TRZ in toluene, the dimers adopted numerous ground state conformations resulting in broad emission bands superimposed with multiple small Gaussian peaks. This is in contrast to TPA-TRZ which has only one dominant dimer conformation. This study demonstrates that the strength of intermolecular interactions between donors and acceptors should be taken into consideration in designing supramolecular structures.     

Computational approach for a pair of bubble coalescence process

The coalescence of bubbles has great value in mineral recovery and oil industry. In this paper, two co-axial bubbles rising in a cylinder is modelled to study the coalescence of bubbles for four computational experimental test cases. The Reynolds’ (Re) number is chosen in between 8.50 and 10, Bond number, Bo ∼4.25-50, Morton number, M 0.0125-14.7. The viscosity ratio (μ_r) and density ratio (ρ_r) of liquid to bubble are kept constant (100 and 850 respectively). It was found that the Bo number has significant effect on the coalescence process for constant Re, μ_r and ρ_r. The bubble-bubble distance over time was validated against published experimental data. The results show that VOF approach can be used to model these phenomena accurately. The surface tension was changed to alter the Bo and density of the fluids to alter the Re and M, keeping the μ_r and ρ_r the same. It was found that for lower Bo, the bubble coalesce is slower and the pocket at the lower part of the leading bubble is less concave (towards downward) which is supported by the experimental data.