Electronegativities in the calculation of diatomic molecular parameters (Hydrides of some transition elements)

The force constants for diatomic molecules and isolated bonds may be expressed by using equalized electro-negativities, bond orders, bond strengths and interatomicdistances. We have studied Mn¹H, Mn²H, Co²H, Ni¹H, Ni²H, Cu¹H, Cu²H, Ag¹H, and Ag²H and have determined the proportionality constant d, as well as the Lennard-Jones parameters a and b, for the potential energy functions used by Szöke and calculated the anharmonicity ω_eξ_e and the rotational-vibrational coupling constant α_e. The relation between electronegativity and ionization potential has been verified and the variations of molecular parameters with atomic number Z have been studied.     

Free vibration of rectangular plates of arbitrary thickness with one or more edges clamped

Frequencies of free vibration of rectangular plates of arbitrary thickness, with different support conditions, are calculated by using the Method of Initial Functions (MIF), proposed by Vlasov. Sixth and fourth order MIF theories are used for the solution. Numerical results are presented for three square plates for three thickness ratios. The support conditions considered are (i) three sides simply supported and one side clamped, (ii) two opposite sides simply supported and the other two sides clamped and (iii) all sides clamped. It is found that the results produced by the MIF method are in fair agreement with those obtained by using other methods. The classical theory gives overestimates of the frequencies and the departures from the MIF results increase for higher modes and larger thickness ratios.     

Cathode-sheath driven low-speed aerodynamic flow actuation using direct-current surface glow discharges

Flow actuation by a continuous/pulsed, direct-current (DC) surface glow discharge is explored. The discharge comprises an array of pin electrode pairs flush mounted on a dielectric actuator surface that lies adjacent to stagnant air. Strong electrostatic fields produced in the cathode sheath region of the discharge provides a motive force on the ions which in turn drag the background gas resulting in directed air flow from the anode to the cathode. The induced flow velocity is estimated by particle image velocimetry (PIV) at 10 Hz with TiO₂ seeding. For a pulsed DC discharge with peak power of 5 W per electrode pair, the induced flow velocity reaches peak values of about 1.7 m/s which is comparable to dielectric-barrier discharge (DBD) or corona discharge actuators. The actuation effect quantified by the magnitude of induced velocity increases as the pulse frequency increases from 0 to 1 kHz. The actuation effect decreases for further increase in frequency above 1 kHz. Decreased actuation effect at high frequency is accompanied by structural change in the discharge. At fixed frequency of 1 kHz, flow actuation effect is highest for a square wave pulse with a duty cycle of 50% indicating that pulsed DC discharges produces better actuation than continuous DC with a corresponding reduction in energy consumption.     

All-optical polarization-mode dispersion monitor for return-to-zero optical signals at 40 Gbits/s and beyond

The operation of a polarization-mode dispersion monitor insensitive to chromatic dispersion is demonstrated at 40 Gbits/s. The high-speed processing device is based on the Kerr effect and provides an optical power output as a reading of differential group delay. The monitor is compatible with return-to-zero modulation formats at data rates in excess of 40 Gbits/s and does not require the use of high-data-rate electronics.     

Reliability modelling incorporating load share and frailty

The stochastic behaviour of lifetimes of a two component system is often primarily influenced by the system structure and by the covariates shared by the components. Any meaningful attempt to model the lifetimes must take into consideration the factors affecting their stochastic behaviour. In particular, for a load share system, we describe a reliability model incorporating both the load share dependence and the effect of observed and unobserved covariates. The model includes a bivariate Weibull to characterize load share, a positive stable distribution to describe frailty, and also incorporates effects of observed covariates. We investigate various interesting reliability properties of this model using cross ratio functions and conditional survivor functions. We implement maximum likelihood estimation of the model parameters and discuss model adequacy and selection. We illustrate our approach using a simulation study. For a real data situation, we demonstrate the superiority of the proposed model that incorporates both load share and frailty effects over competing models that incorporate just one of these effects. An attractive and computationally simple cross‐validation technique is introduced to reconfirm the claim. We conclude with a summary and discussion.     

Pressure-induced phase transformations in LiAlH4

The pressure-induced phase transformations in pure LiAlH4 have been studied using in situ Raman spectroscopy up to 7 GPa. The analyses of Raman spectra reveal a phase transition at approximately 3 GPa from the ambient pressure monoclinic alpha-LiAlH4 phase (P2(1)/c) to a high pressure phase (beta-LiAlH4, reported recently to be monoclinic with space group I4(1)/b) having a distorted [AlH4]- tetrahedron. The Al-H stretching mode softens and shifts dramatically to lower frequencies beyond the phase transformation pressure. The high pressure beta-LiAlH4 phase was pressure quenchable and can be recovered at lower pressures ( approximately 1.2 GPa). The Al-H stretching mode in the quenched state further shifts to lower frequencies, suggesting a weakening of the Al-H bond.     

Rational Design and Application of Covalent Organic Frameworks for Solar Fuel Production

Harnessing solar energy and converting it into renewable fuels by chemical processes, such as water splitting and carbon dioxide (CO₂) reduction, is a highly promising yet challenging strategy to mitigate the effects arising from the global energy crisis and serious environmental concerns. In recent years, covalent organic framework (COF)-based materials have gained substantial research interest because of their diversified architecture, tunable composition, large surface area, and high thermal and chemical stability. Their tunable band structure and significant light absorption with higher charge separation efficiency of photoinduced carriers make them suitable candidates for photocatalytic applications in hydrogen (H₂) generation, CO₂ conversion, and various organic transformation reactions. In this article, we describe the recent progress in the topology design and synthesis method of COF-based nanomaterials by elucidating the structure-property correlations for photocatalytic hydrogen generation and CO₂ reduction applications. The effect of using various kinds of 2D and 3D COFs and strategies to control the morphology and enhance the photocatalytic activity is also summarized. Finally, the key challenges and perspectives in the field are highlighted for the future development of highly efficient COF-based photocatalysts.     

Franck–Condon Factors and r‐Centroids for the B–, C–, F–, and G–X Band Systems of YF Molecule

The Franck–Condon factors and r‐centroids, which are very closely related to relative transition probabilities, have been evaluated by a more reliable numerical integration procedure for the B¹π–X¹Σ⁺, C¹Σ⁺–X¹Σ⁺, F¹Σ⁺–X¹Σ⁺, and G¹π–X¹Σ⁺ band systems of the YF molecule, using suitable potentials.     

Mycopyranone: A 8,8ˈ-binaphthopyranone with potent anti-MRSA activity from the fungus Phialemoniopsis sp.

A new 8,8?-binaphthopyranone (mycopyranone, 1) was isolated from a solid fermentation of Phialemoniopsis sp. (fungal strain MSX61662), and the structure was elucidated via analysis of the NMR and HRESIMS data. The axial chirality of 1 was determined to be M by ECD. The central chirality at C-4/C-4? was assigned through a modified Mosher’s method, while the absolute configuration at C-3/C-3? was deduced based on analysis of the ³J_H-3-H-4 values and NOESY correlations. Compound 1 was evaluated for its antimicrobial properties against Staphylococcus aureus SA1199 and a clinically relevant methicillin-resistant S. aureus strain (MRSA USA300 LAC strain AH1263). Compound 1 inhibited the growth of both strains in a concentration dependent manner with IC₅₀ values in the low μM range. Molecular docking indicated that compound 1 binds to the FtsZ (tubulin-like) protein in the same pocket as viriditoxin (2), suggesting that 1 targets bacterial cell division.     

Effect of Mn on the magnetic properties of Fe3B/Nd2Fe14B nanocomposites

The magnetic properties of Nd_4.5Fe_77−xMn_xB_18.5 (x=0, 1 and 2) nanocomposites prepared by the crystallization of amorphous precursors were investigated. Addition of Mn is found to decrease the crystallization temperature of the amorphous ribbons. The intrinsic coercivity _iH_c and maximum energy product (BH)_max increase from 2.6 kOe and 9.1 MGOe for x=0 to 3.1 kOe and 10.3 MGOe for x=1, respectively, and the remanence ratio M_r/M_s increases from 0.70 to 0.72. The effect of Mn on Curie temperature T_C and the thermal stability of M_r and _iH_c were also studied. ⁵⁷Fe Mössbauer spectra have been recorded for x=0, 1 and 2 ribbons at room temperature and site preference of the Mn atoms in Fe₃B and Nd₂Fe₁₄B phases is discussed using the Mössbauer spectroscopy.