Stability analysis of internally damped rotating composite shafts using a finite element formulation

This paper deals with the stability analysis of internally damped rotating composite shafts. An Euler–Bernoulli shaft finite element formulation based on Equivalent Single Layer Theory (ESLT), including the hysteretic internal damping of composite material and transverse shear effects, is introduced and then used to evaluate the influence of various parameters: stacking sequences, fiber orientations and bearing properties on natural frequencies, critical speeds, and instability thresholds. The obtained results are compared with those available in the literature using different theories. The agreement in the obtained results show that the developed Euler–Bernoulli finite element based on ESLT including hysteretic internal damping and shear transverse effects can be effectively used for the stability analysis of internally damped rotating composite shafts. Furthermore, the results revealed that rotor stability is sensitive to the laminate parameters and to the properties of the bearings.     

Synthesis,characterization, and transport properties of Nafion-polypyrrole membrane for direct methanol fuel cell (DMFC) application

Journal of Solid State Electrochemistry - Due to their distinctive chemical, electronic, and environmental properties, polypyrrole is used as a blocking barrier for methanol leakage in direct...     

Theoretical and experimental investigations of complexation with BF3.Et2O effects on electronic structures,energies and photophysical properties of Anil and tetraphenyl (hydroxyl) imidazol

The novel compounds (E)‐2‐(((4‐hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP‐D3/6–311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP‐D3 with a 6–311++ G (d, p) basis set to simulate the (¹H‐NMR and ¹⁹F‐NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF₃.Et₂O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF₃.Et₂O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF₂ complexes as well as tunable potentials and energy levels.     

k-Hankel Gabor Transform and Its Applications to the Theory of Localization Operators

Analysis Mathematica - We introduce and study the k-Hankel Gabor transform. We investigate the localization operators for this transform. In particular, we study their trace class properties and we...     

How do molecular interactions affect fluorescence behavior of AIEgens in solution and aggregate states?

Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular interactions in light-emitting materials,it remains elusive to correlate microscopic molecular interactions with macroscopic luminescent behavior directly.Here,we synthesized three red luminogens with subtle structural variation and investigated the influence of molecular interactions on their luminescent behavior in solution and aggregate states.Our results indicate that strongπ-πand D-A interactions in both dilute solution(between luminogen and solvent molecules)and aggregate(between luminogens)states cause the redshift in emission,while weak interactions(e.g.,Van der Waals,C–H…π,and C–H…F interactions)enhance the quantum yield.This work provides a thoughtful investigation into the complicated influence of various molecular interactions on luminescent behavior.     

Structural,energetic and spectroscopic characterisation of 5-fluorouracil anticarcinogenic drug isomers,tautomers and ions

ABSTRACT

In many cases, 5-fluorouracil (5-FU) is the first-line drug used in combined chemotherapy and radiotherapy treatments due to its radio-sensitization properties. It could participate in a tautomerization process similar to that of uracil, where 5-FU may couple to adenine in DNA. At present, we performed structural and spectroscopic studies using quantum chemical methods of neutral and cationic isolated 5-FU anticarcinogenic drug tautomers, either interacting with a water molecule or embedded into an implicit water solvent. Also, we determined the stationary points (both stable structures and transition states) on their ground potential energy surfaces playing a role during the tautomerization processes. For neutral and ionic species in the gas phase and in solvent, the ordering of the tautomers is found to be the same, where the di-keto form of 5-FU is the most stable structure, followed by the keto–enol and di-enol structural forms. The energy barriers for tautomerization are strongly reduced in solvent (< 0.5?eV) compared to isolated species (～2?eV). The patterns of their lowest electronic states are also computed. Our data may help for the identification of these species in vivo and in the laboratory.     

Physical properties of metal-doped ZnO thin films prepared by RF magnetron sputtering at room temperature

Journal of Solid State Electrochemistry - Transparent thin films of pure ZnO, Ca-doped ZnO (CZO), and Ga-doped ZnO (GZO) were deposited on glass by RF magnetron sputtering. The influence of calcium...     

Hyperpolarising Pyruvate through Signal Amplification by Reversible Exchange (SABRE)

Hyperpolarisation methods that premagnetise agents such as pyruvate are currently receiving significant attention because they produce sensitivity gains that allow disease tracking and interrogation of cellular metabolism by magnetic resonance. Here, we communicate how signal amplification by reversible exchange (SABRE) can provide strong ¹³C pyruvate signal enhancements in seconds through the formation of the novel polarisation transfer catalyst [Ir(H)₂(η²‐pyruvate)(DMSO)(IMes)]. By harnessing SABRE, strong signals for [1‐¹³C]‐ and [2‐¹³C]pyruvate in addition to a long‐lived singlet state in the [1,2‐¹³C₂] form are readily created; the latter can be observed five minutes after the initial hyperpolarisation step. We also demonstrate how this development may help with future studies of chemical reactivity.