Structural,electronic, optical and thermodynamic properties of NaxRb1−xH and NaxK1−xH alloys

A theoretical study of the structural, electronic, optical and thermodynamic properties of Na_xRb_1?xH and Na_xK_1?xH ternary alloys in NaCl phase has been carried out using the first-principles method. We modeled the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. The dependences on the composition of the lattice constant, band gap, dielectric constant, refractive index, Debye temperature, mixing entropy and heat capacities were analyzed for x=0, 0.25, 0.50, 0.75 and 1. The lattice constants of Na_xRb_1?xH and Na_xK_1?xH exhibit a marginal deviation from Vegard's law. A strong deviation of the bulk modulus from linear concentration dependence was observed for both alloys. We found that the composition dependence of the energy band gap is highly non linear and the large bowing coefficient for Na_xRb_1?xH is sensitive to the composition. Using the approach of Zunger and co-workers, the microscopic origins of the gap bowing were detailed and explained. The thermodynamic stability of these alloys was investigated by calculating the phase diagram. The thermal effect on some macroscopic properties was investigated using the quasi-harmonic Debye model. There is a good agreement between our results and the available experimental data for the binary compounds, which is a support for those of the ternary alloys that we report for the first time.     

Impact of Surface Roughness on Flow Physics and Entropy Generation in Jet Impingement Applications

In this paper, a numerical investigation was performed of an air jet incident that normally occurs on a horizontal heated plane. Analysis of flow physics and entropy generation due to heat and friction is included using a simple easy-to-manufacture, surface roughening element: a circular rib concentric with the air jet. This study shows how varying the locations and dimensions of the rib can deliver a favorable trade-off between entropy generation and flow parameters, such as vortex generation and heat transfer. The performance of the roughness element was tested at three different radii; R/D = 1, 1.5 and 2, where D was the jet hydraulic diameter and R was the radial distance from the geometric center. At each location, the normalized rib height (e/D) was increased from 0.019 to 0.074 based on an increment of (e/D) = 0.019. The jet-to-target distance was H/D = 6 and the jet Reynolds number (Re) ranged from 10,000 to 50,000 Re, which was obtained from the jet hydraulic diameter (D), and the jet exit velocity (U). All results are presented in the form of entropy generation due to friction and heat exchange, as well as the total entropy generated. A detailed comparison of flow physics is presented for all ribs and compared with the baseline case of a smooth surface. The results show that at higher Reynolds numbers, adding a rib of a suitable height reduced the total entropy (St) by 31% compared to the no rib case. In addition, with ribs of heights 0.019, 0.037 and 0.054, respectively, the entropy generated by friction (Sf) was greater than that due to heat exchange (Sh) by about 42%, 26% and 4%, respectively. The rib of height e/D = 0.074 produced the minimum S_t at R/D = 1. As for varying R/D, varying rib location and Re values had a noticeable impact on Sh, Sf and (St). Placing the rib at R/D = 1 gave the highest total entropy generation (St) followed by R/D = 1.5 for all Re. Finally, the Bejan number increased as both rib height and rib location increased.     

Emergence of Spinmerism for Molecular Spin-Qubits Generation**

Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and radical ligands is proposed from a model Hamiltonian first restricted to exchange interactions. Unusual spin states structures emerge from the linkage of a singlet/triplet commutable metal centre with two doublet-radical ligands. The ground state nature is modulated by charge transfers and can exhibit a mixture of triplet and singlet local metal spin states. Besides, the superposition reaches a maximum for , suggesting a necessary competition between the intramolecular and inter-metal-ligand and direct exchange interactions. The results promote spinmerism, an original manifestation of quantum entanglement between the spin states of a metal centre and radical ligands. The study provides insights into spin-coupled compounds and inspiration for the development of molecular spin-qubits.     

A System of Sylvester-type Quaternion Matrix Equations with Ten Variables

Acta Mathematica Sinica, English Series - This paper studies a system of three Sylvester-type quaternion matrix equations with ten variables $${A_i}{X_i} + {Y_i}{B_i} + {C_i}{Z_i}{D_i} + {F_i}{Z_{i...     

Free Amino Group Transfer via α-Amination of Native Carbonyls

We report herein a straightforward transfer of a free amino group (NH₂) from a commercially available nitrogen source to unfunctionalized, native carbonyls (amides and ketones) resulting in direct α-amination. Primary α-amino carbonyls are readily produced under mild conditions, further enabling diverse in situ functionalization reactions—including peptide coupling and Pictet–Spengler cyclization—that capitalize on the presence of the unprotected primary amine.     

Temperature dependence of grain growth in zone-refined tin containing large additions of zinc in solid solution

Grain growth in zone-refined tin containing high concentrations > 0.05 < 0.40 wt% Zn in solid solution have been investigated in the temperature range 70–160°C. It has been found that increasing the zinc content by a factor of 8 decreased the rate of grain growth by ∼ 30% at all annealing temperatures, and this was attributed to small variations of grain boundary mobility. In addition, the increase of annealing temperature from 70 to 160°C resulted in the increase of grain growth by a factor of ∼ 50 at any given concentration, which shows that the rate of grain growth is not strongly influenced by increasing the zinc concentration. The energy activating the growth process was calculated for all concentrations investigated and had a nearly constant value of ∼ 1 eV. An empirical formula was proposed relating the rate of grain growth and the solute concentration.