Reverse Thinking of the Aggregation-Induced Emission Principle: Amplifying Molecular Motions to Boost Photothermal Efficiency of Nanofibers**

Using reverse thinking of the aggregation-induced emission (AIE) principle, we demonstrate an ingenious and universal protocol for amplifying molecular motions to boost photothermal efficiency of fibers. Core–shell nanofibers having the olive oil solution of AIE-active molecules as the core surrounded by PVDF-HFP shell were constructed by coaxial electrospinning. The molecularly dissolved state of AIE-active molecules allows them to freely rotate and/or vibrate in nanofibers upon photoexcitation and thus significantly elevates the proportion of non-radiative energy dissipation, affording impressive heat-generating efficiency. Photothermal evaluation shows that the core–shell nanofibers with excellent durability can reach up to 22.36 % of photothermal conversion efficiency, which is 26-fold as the non-core–shell counterpart. Such a core–shell fiber can be used for photothermal textiles and solar steam generation induced by natural sunlight with green and carbon-zero emission.     

Adsorption of Methylene Blue on Lignocellulosic Plant Materials

Russian Journal of Physical Chemistry A - A comparative study of the sorption properties of lignocellulosic plant materials (aspen and pine wood and wheat straw) is performed using the cationic dye...     

Multi-funnel optimization using Gaussian underestimation

In several applications, underestimation of functions has proven to be a helpful tool for global optimization. In protein–ligand docking problems as well as in protein structure prediction, single convex quadratic underestimators have been used to approximate the location of the global minimum point. While this approach has been successful for basin-shaped functions, it is not suitable for energy functions with more than one distinct local minimum with a large magnitude. Such functions may contain several basin-shaped components and, thus, cannot be underfitted by a single convex underestimator. In this paper, we propose using an underestimator composed of several negative Gaussian functions. Such an underestimator can be computed by solving a nonlinear programming problem, which minimizes the error between the data points and the underestimator in the L ¹ norm. Numerical results for simulated and actual docking energy functions are presented.     

Use of a microelectromechanical mirror for adaptive optics in the human eye

Ophthalmic instrumentation equipped with adaptive optics offers the possibility of rapid and automated correction of the eye's optics for improving vision and for improving images of the retina. One factor that limits the widespread implementation of adaptive optics is the cost of the wave-front corrector, such as a deformable mirror. In addition, the large apertures of these elements require high pupil magnification, and hence the systems tend to be physically large. We present what are believed to be the first closed-loop results when a compact, low-cost, surface micromachined, microelectromechanical mirror is used in a vision adaptive-optics system. The correction performance of the mirror is shown to be comparable to that of a Xinetics mirror for a 4.6-mm pupil size. Furthermore, for a pupil diameter of 6.0-mm, the residual rms error is reduced from 0.36 to 0.12 microm and individual photoreceptors are resolved at a pupil eccentricity of 1 degrees from the fovea.     

高掺杂碲基EDFA增益噪声特性的数值模拟

采用四能级理论模型对高掺杂碲基EDFA进行了数值模拟,得出C波段和L波段EDFA的主要增益和噪声系数特性,C+L波段同时放大时,20 dB增益带宽达到85 nm.同时分析了铒离子高掺杂带来的上转换效应对放大增益和噪声性能的影响程度,C波段为4％,L波段为10％,当增大泵浦光功率时,影响程度会更小,采用两段级双向泵浦结构放大时影响仅为0.1％.     

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.     

Study of allelopathic effects of Eucalyptus erythrocorys L. crude extracts against germination and seedling growth of weeds and wheat

Allelopathic materials inside a tree can produce positive or negative change in the survival, growth, reproduction and behaviour of other organisms if they escape into the environment. To assess these effects, this work was carried out to evaluate the allelopathic impact of Eucalyptus erythrocorys L. on seed germination and seedling growth of two weeds: Sinapis arvensis L. and Phalaris canariensis L.; on one cultivated crop: Triticum durum L. Aqueous; and on ethanolic leaf extracts of E. erythrocorys L. The study was effected using four concentrations (10, 20, 25 and 30 μL/mL) while distilled water was used as a control. The results showed that the E. erythrocorys L. crude extracts had an inhibitory effect on seed germination and seedling growth of both studied weeds and wheat. The inhibition rate was increased by the increase in extract concentration. Only ethanolic extracts of E. erythrocorys L. induced a significant inhibition of seed germination of durum wheat. The effect of E. erythrocorys L. crude extracts was more severe on weeds than on durum wheat. These results indicate that the seedling growth, especially radicle elongation, was the more sensitive indicator to evaluate the effects of extracts than was the seed germination.     

Tetraphenylpyrazine-based AIEgens: facile preparation and tunable light emission

Research on aggregation-induced emission (AIE) has been a hot topic. Due to enthusiastic efforts by many researchers, hundreds of AIE luminogens (AIEgens) have been generated which were mainly based on archetypal silole, tetraphenylethene, distyrylanthracene, triphenylethene, and tetraphenyl-1,4-butadiene, etc. To enlarge the family of AIEgens and to enrich their functions, new AIEgens are in high demand. In this work, we report a new kind of AIEgen based on tetraphenylpyrazine (TPP), which could be readily prepared under mild reaction conditions. Furthermore, we show that the TPP derivatives possess a good thermal stability and their emission could be fine-tuned by varying the substituents on their phenyl rings. It is anticipated that TPP derivatives could serve as a new type of widely utilized AIEgen, based on their facile preparation, good thermo-, photo- and chemostabilities, and efficient emission.     

Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding

Ligand chemical shifts are calculated and analyzed for three paramagnetic transition metal tris-acetylacetonato (acac) complexes, namely high-spin Fe(III) and Cr(III), and low-spin Ru(III), using scalar relativistic density functional theory (DFT). The signs and magnitudes of the paramagnetic NMR ligand chemical shifts are directly related to the extent of covalent acac oxygen-to-metal σ donation involving unoccupied metal valence d(σ) acceptor orbitals. The role of delocalization of metal-centered spin density over the ligand atoms plays a minor secondary role. Of particular interest is the origin of the sign and magnitude of the methyl carbon chemical shift in the acac ligands, and the role played by the DFT delocalization error when calculating such shifts. It is found that the α versus β spin balance of oxygen σ donation to metal valence d acceptor orbitals is responsible for the sign and the magnitude of the ligand methyl carbon chemical shift. A problematic case is the methyl carbon shift of Fe(acac)(3). Most functionals produce shifts in excess of 1400 ppm, whereas the experimental shift is approximately 279 ppm. Range-separated hybrid functionals that are optimally tuned for Fe(acac)(3) based on DFT energetic criteria predict a lower limit of about 2000 ppm for the methyl carbon shift of the high-spin electronic configuration. Since the experimental value is based on a very strongly broadened signal it is possibly unreliable.