Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Amine-containing olefin copolymer with CO2-switchable oil absorption and desorption

Global decrease in crude oil resources and frequent crude oil leaks cause the energy crisis and ecological pollution. The absorption and release of leaked crude oil through absorption materials are a necessary process for environmental protection and recycling. In this article, a CO₂-responsive olefin copolymer was obtained by copolymerization of styrene and an amine-containing olefin monomer. The structure of resultant copolymer was characterized by FTIR; thermal properties and CO₂-responsive morphology changes were determined by DSC/TGA and SEM, respectively. Copolymers had certain absorption capacity for toluene with absorption rate up to 180.0%. The absorbed toluene could be released upon CO₂ stimulation with desorption rate up to 84.6%. The CO₂-responsive copolymer could be regenerated through a simple heating process and showed stable absorption–desorption performance even after being recycled for 4 times. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47439.     

Fabrication of novel silicon carbide-based nanomaterials with unique hydrophobicity and microwave absorption property

Novel SiC-based nanomaterials, namely the nitrogen and aluminum co-doped SiC@SiO₂ core-shell nanowires and nitrogen-doped SiO₂/Al₂O₃ nanoparticles, have been fabricated through a facile thermal treatment process based on the chemical vapor deposition and vapor-liquid reaction. These nanomaterials show remarkable hydrophobicity with a water contact angle (CA) over 140°, which are aroused by the surface zigzag morphology of the nanostructures and the hydrocarbyl groups generated during the preparation process. Moreover the nanocomposites also exhibit relatively prominent microwave absorption (MA) properties in the frequency range of 2.0-18.0 GHz. The minimum reflection loss (RL) value as low as −23.68 dB can be observed at 14.16 GHz when the absorber thickness is 2.6 mm with a loading rate of 16.7 wt%. And the nanocomposites-based absorbent can achieve an effective absorption bandwidth (RL < −10 dB) of 4.48 GHz with the absorbent thickness of 2.5 mm. This enhanced microwave attenuation performance can be attributed to multiple polarizations and perfect impedance matching conditions, as well as multiple internal reflections. These marvelous properties make these N and Al co-doped SiC@SiO₂ core-shell nanowires and N-doped SiO₂/Al₂O₃ nanoparticles display extensive application potential as MA materials in harsh environment.     

Transparent niobate glass-ceramics for optical limiting

The construction of nonlinear optical materials featuring asymmetric transmission of light is of great technological importance for various applications, including optical switching and optical power limiting. A significant challenge is the scalable fabrication of material candidates with good photochemical stability, high optical transmittance, and excellent optical limiting performance. Here, we present a nanocrystallization avenue for constructing hybrid optical limiting materials that exhibit ultrafast and robust optical limiting performance. The experimental results show that the controllable relaxation of a niobate glass may lead to the clustering of Nb-O units and contracting of the bandgap. It results in the notable improvement in nonlinear optical properties, including the enhanced saturation irradiance (380 GW/cm²), doubly increased nonlinear coefficient, and decreased limiting threshold (200 GW/cm²). Our results suggest a promising material that exhibits promising applications for protecting eyes and sensitive components from laser-induced damage.     

Research on Chromium Retrieval of Black Soil with Hyperspectral Imagery in Northeast of China#br#

According to the definition of spectral integral，a new spectral characteristic parameter，with the name Reversed Spectral Absorption Integral(RSAI)，is proposed and used to retrieve the chromium content based on the Partial Least Squares Regression(PLSR) model.The contrastive study with other traditional spectral characteristic parameters，including differential transformation，inverse transformation，absorption area，etc.indicates that(1) the first derivation of square root transformed model can predict the chromium content quantitatively in terms of spectral transformations.(2) the stability of the absorption area model is slightly poor，and the chromium content of samples can only be estimated roughly.(3) However，as to the inversed spectral absorption integral model，the adjustment determination coefficient(Ad-R²) of the modeling and verification is 0.73 and 0.77，while the Root Mean Squared Error(RMSE) is 2.63 mg/kg and 2.36 mg/kg respectively with Relative Percent Deviation(RPD) being 3.21，which shows that the RSAI model has excellent prediction ability.So，the inversed spectral absorption integral new model can improve the accuracy and stability used to retrieve the chromium content，which provides a new idea for monitoring the chromium contamination in soil.     

Facile synthesis of Co0.5Zn0.5Fe2O4 nanoparticles decorated reduced graphene oxide hybrid nanocomposites with enhanced electromagnetic wave absorption properties

Herein, reduced graphene oxide/cobalt-zinc ferrite (RGO/Co_0.5Zn_0.5Fe₂O₄) hybrid nanocomposites were fabricated by a facile hydrothermal strategy. Results revealed that the contents of RGO could affect the micromorphology, electromagnetic parameters and electromagnetic wave absorption properties. As the contents of RGO increased in the as-synthesized hybrid nanocomposites, the dispersibility of the particles was improved. Meanwhile, numerously ferromagnetic Co_0.5Zn_0.5Fe₂O₄ particles were evenly anchored on the wrinkled surfaces of flaky RGO. Besides, the obtained hybrid nanocomposites exhibited superior electromagnetic absorption in both X and Ku bands, which was achieved by adjusting the RGO contents and matching thicknesses. Significantly, when the content of RGO was 7.4 wt%, the binary nanocomposites showed the optimal reflection loss of -73.9 dB at a thickness of 2.2 mm and broadest effective absorption bandwidth of 6.0 GHz (12.0–18.0 GHz) at a thin thickness of merely 2.0 mm. The enhanced electromagnetic absorption performance was primarily attributed to the multiple polarization effects, improved conduction loss caused by electron migration, and magnetic loss derived from ferromagnetic Co_0.5Zn_0.5Fe₂O₄ nanoparticles. Our results could provide inspiration for manufacturing graphene-based hybrid nanocomposites as high-efficient electromagnetic wave absorbers.     

In vitro evaluation and in vivo performance of lyophilized gliclazide

Enhancement of the dissolution rate of the poorly water-soluble hypoglycemic agent, gliclazide, by the aid of lyophilization was investigated. Mannitol, sodium lauryl sulfate (SLS) and polyvinyl pyrrolidone (PVP-k-30) were employed in different weight ratios (43%, 56% and 64% w/w, respectively) as water-soluble excipients in the formulation. Lyophilized systems were found to exhibit extremely higher in vitro dissolution rate compared to the unprocessed drug powder. Solid state characterization of the lyophilized systems using X-ray powder diffraction, Fourier transform infrared spectroscopy and differential scanning calorimetry techniques revealed that dissolution enhancement was attributable to transformation of gliclazide from the crystalline to an amorphous state in the solid dispersion formed during the lyophilization process. The gastrointestinal absorption and hypoglycemic effect of the lyophilized gliclazide/SLS system were investigated following oral administration to Albino rabbits. C_max and area under the plasma concentration–time curve of gliclazide (AUC_0–12) after administration of the lyophilized formulations were significantly higher than those obtained after administration of the unprocessed gliclazide.     

The Critical Role of Passive Permeability in Designing Successful Drugs

Passive permeability is a key property in drug disposition and delivery. It is critical for gastrointestinal absorption, brain penetration, renal reabsorption, defining clearance mechanisms and drug-drug interactions. Passive diffusion rate is translatable across tissues and animal species, while the extent of absorption is dependent on drug properties, as well as in vivo physiology/pathophysiology. Design principles have been developed to guide medicinal chemistry to enhance absorption, which combine the balance of aqueous solubility, permeability and the sometimes unfavorable compound characteristic demanded by the target. Permeability assays have been implemented that enable rapid development of structure-permeability relationships for absorption improvement. Future advances in assay development to reduce nonspecific binding and improve mass balance will enable more accurately measurement of passive permeability. Design principles that integrate potency, selectivity, passive permeability and other ADMET properties facilitate rapid advancement of successful drug candidates to patients.     

Study on the hydrogen storage properties of a TiZrNbTa high entropy alloy

High-entropy alloys (HEAs), as a new class of metallic materials, have received more and more attention due to its excellent mechanical properties. In this study, the hydrogen absorption properties, such as hydrogen absorption capacity, thermodynamics, kinetics and cyclic properties, as well as the hydride structure of a newly designed TiZrNbTa HEA were investigated. The results showed that multiple hydrides including ε-ZrH₂, ε-TiH₂ and β-(Nb,Ta)H were found in the TiZrNbTa HEA after hydrogenation. With the increase of temperature from 293 K to 493 K, the maximum hydrogen absorption capacity decreased from 1.67 wt% to 1.25 wt% and the plateau pressure related with β-(Nb,Ta)H hydrides increased from 1.6 kPa to 14.8 kPa. The formation enthalpy of β-(Nb,Ta)H hydride was determined to be −6.4 kJ/mol, which was less stable than that of NbH and TaH hydrides. The results also showed that the TiZrNbTa HEA exhibited a rapid hydrogen absorption kinetic even at the room temperature with a short incubation time, and the hydrogen absorption mechanism was determined to be the nucleation and growth mechanism. Moreover, the hydrogen absorption capacity at 293 K decreased slowly with the cycle numbers, and remained 86% capacity after 10 cycles. Cracking occurred after hydrogen absorption and became worse with cycles.     

环保法规对船舶涂料企业的冲击及应对措施的探讨

随着我国环境保护法规《大气污染防治法》的修订和《涂料征收消费税通知》的公布,探讨了其对船舶涂料企业的冲击及其应对措施。