Optimal design of gears contact interface modification for an objective as minimum impact resistance of initial meshing-in time domain

Meccanica - In gear pair actual alternating meshing process, the comprehensive errors of the transmission system and the thermal elastic deformation of the teeth body cause the gears in the meshing...     

Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.     

A longitudinal air–water trans-media dynamic model for slender vehicles under low-speed condition

Nonlinear Dynamics - A trans-media aerial underwater vehicle (TMAUV) could break through the single-medium limitation with the abilities to fly in the air, navigate underwater, and cross the...     

Investigation of β-Ga_2O_3 films and β-Ga_2O_3/GaN heterostructures grown by metal organic chemical vapor deposition

In this work,(-201) β-Ga_2O_3 films are grown on GaN substrate by metal organic chemical vapor deposition(MOCVD). It is revealed that the β-Ga_2O_3 film grown on GaN possesses superior crystal quality, material homogeneity and surface morphology than the results of common heteroepitaxial β-Ga_2O_3 film based on sapphire substrate. Further, the relevance between the crystal quality of epitaxial β-Ga_2O_3 film and the β-Ga_2O_3/GaN interface behavior is investigated. Transmission electron microscopy result indicates that the interface atom refactoring phenomenon is beneficial to relieve the mismatch strain and improve the crystal quality of subsequent β-Ga_2O_3 film. Moreover, the energy band structure of β-Ga_2O_3/GaN heterostructure grown by MOCVD is investigated by X-ray photoelectron spectroscopy and a large conduction band offset of 0.89 eV is obtained. The results in this work not only convincingly demonstrate the advantages of β-Ga_2O_3 films grown on GaN substrate, but also show the great application potential of MOCVD β-Ga_2O_3/GaN heterostructures in microelectronic applications.     

The metabolites and biotransformation pathways in vivo after oral administration of ocotillol,RT5, and PF11

Ocotillol, pseudo-ginsenoside RT5 (RT₅), and pseudo-ginsenoside F₁₁ (PF₁₁) are ocotillol-type saponins that have the same aglycone structure but with different numbers of glucose at the C-6 position. In this study, the metabolites of ocotillol, RT₅, and PF₁₁ in rat plasma, stomach, intestine, urine, and feces after oral administration were investigated by ultra-performance liquid chromatography coupled with time-of-flight mass spectrometry. The results showed that RT₅ was easily biotransformed into metabolites in vivo, whereas PF₁₁ and RT₅ were difficult to be biotransformed. Hydrogenation, dehydrogenation, dehydration, deglycosylation, deoxygenation, hydration, phosphorylation, deoxidation, glucuronidation, and reactions combining amino acid were speculated to be involved in the biotransformation of ocotillol, RT₅, and PF₁₁. Based on the structural analysis of metabolites, it was deduced that hydrogenation, dehydration, deoxidation, and reactions combining amino acid occurred on the aglycone structure, whereas deglycosylation, hydration, and phosphorylation occurred on the glycosyl chain. Further, metabolites in plasma, urine, feces, and tissues were different: First, glucuronidation products were found in urine, stomach, intestine, and feces, but not in plasma. Second, the ocotillol prototype was not identified in urine samples. Third, the RT₅ prototype was found in stomach, intestine, feces, and urine, but not in plasma.     

Hitherto-Unexplored Photodynamic Therapy of Ag2S and Enhanced Regulation Based on Polydopamine In Vitro and Vivo

Given their superior penetration depths, photosensitizers with longer absorption wavelengths present broader application prospects in photodynamic therapy (PDT). Herein, Ag₂S quantum dots were discovered, for the first time, to be capable of killing tumor cells through the photodynamic route by near-infrared light irradiation, which means relatively less excitation of the probe compared with traditional photosensitizers absorbing short wavelengths. On modification with polydopamine (PDA), PDA-Ag₂S was obtained, which showed outstanding capacity for inducing reactive oxygen species (increased by 1.69 times). With the addition of PDA, Ag₂S had more opportunities to react with surrounding O₂, which was demonstrated by typical triplet electron spin resonance (ESR) analysis. Furthermore, the PDT effects of Ag₂S and PDA-Ag₂S achieved at longer wavelengths were almost identical to the effects produced at 660 nm, which was proved by studies in vitro. PDA-Ag₂S showed distinctly better therapeutic effects than Ag₂S in experiments in vivo, which further validated the enhanced regulatory effect of PDA. Altogether, a new photosensitizer with longer absorption wavelength was developed by using the hitherto-unexplored photodynamic function of Ag₂S quantum dots, which extended and enhanced the regulatory effect originating from PDA.     

Recent progress on the frontiers of polyoxometalates structures and applications

<正>Polyoxometalates (POMs), a class of discrete anionic metal oxides in groups Ⅴ and Ⅵ, are constructed via the condensation of metal oxide polyhedral (MO_x, M=W~(Ⅵ), Mo~(Ⅵ),V~Ⅴ, Nb, Ta, etc. and x=4–7) with each other in a corner-,edge-, or rarely in a face-sharing manner [1–3]. Up to now,the broadening family of POM derivatives ranges from small