Predictable site-selective radical fluorination of tertiary ethers

In this communication,we disclose the first example of metal-free and site-selective radical fluorination of readily available tertiary alkyl ethers,enabled by synergistic photocatalysis and organocatalysis.This catalytic combination allows for exclusive fluorination of tertiary C–O bonds under mild conditions even in the presence of competing reaction sites.The excellent functional group tolerance affords valuable access to sterically hindered alkyl fluorides through late-stage modification of complex molecules.The successful use of tertiary alkyl ethers in radical fluorination enhances the structural diversity of aliphatic fluorides that can be derived from naturally abundant alcohols.     

UPLC-MS/MS for simultaneous quantification of vortioxetine and its metabolite Lu AA34443 in rat plasma and its application to drug interactions

Vortioxetine is currently used as the first-line therapy drug for major depressive disorder (MDD). In the present study, we aimed to develop and fully validate an ultra performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) method for the simultaneous quantification of vortioxetine and its major metabolite Lu AA34443 in plasma and to investigate the effects of dronedarone and amiodarone on vortioxetine metabolism in rats. After protein precipitation with acetonitrile, the separation of vortioxetine, Lu AA34443 and duloxetine (internal standard, IS) were finished on an Acquity BEH C18 (2.1 mm × 50 mm, 1.7 μm) column and their detections were conducted by a Xevo TQ-S triple quadrupole tandem mass spectrometer in the positive ion mode. The assay displayed excellent linearity in the range of 0.5–50 ng/mL for vortioxetine, and 5–1000 ng/mL for Lu AA34443. The results of this method exhibited that the precision, accuracy, matrix effect, recovery, and stability of vortioxetine and Lu AA34443 met all requirements for the quantitation in plasma samples. The validated assay was further successfully employed to study the effects of dronedarone (80 mg/kg) and amiodarone (60 mg/kg) on vortioxetine metabolism in rats. The results showed that dronedarone and amiodarone could increase the concentration of vortioxetine and have inhibitory effect on vortioxetine metabolism. Thus, vortioxetine dose interruption or reduction may be considered.     

Nonlinear thickness-shear vibration of an infinite piezoelectric plate with flexoelectricity based on the method of multiple scales

This paper presents a nonlinear thickness-shear vibration model for onedimensional infinite piezoelectric plate with flexoelectricity and geometric nonlinearity. The constitutive equations with flexoelectricity and governing equations are derived from the Gibbs energy density function and variational principle. The displacement adopted here is assumed to be antisymmetric through the thickness due to the thickness-shear vibration mode. Only the shear strain gradient through the thickness is considered in the present model. With geometric nonlinearity, the governing equations are converted into differential equations as the function of time by the Galerkin method. The method of multiple scales is employed to obtain the solution to the nonlinear governing equation with first order approximation. Numerical results show that the nonlinear thickness-shear vibration of piezoelectric plate is size dependent, and the flexoelectric effect has significant influence on the nonlinear thickness-shear vibration frequencies of micro-size thin plates. The geometric nonlinearity also affects the thickness-shear vibration frequencies greatly. The results show that flexoelectricity and geometric nonlinearity cannot be ignored in design of accurate high-frequency piezoelectric devices.     

Study on wave dispersion characteristics of piezoelectric sandwich nanoplates considering surface effects

In this study, the wave propagation properties of piezoelectric sandwich nanoplates deposited on an orthotropic viscoelastic foundation are analyzed by considering the surface effects (SEs). The nanoplates are composed of a composite layer reinforced by graphene and two piezoelectric surface layers. Utilizing the modified Halpin-Tsai model, the material parameters of composite layers are obtained. The displacement field is determined by the sinusoidal shear deformation theory (SSDT). The Euler-Lagrange equation is derived by employing Hamilton’s principle and the constitutive equations of piezoelectric layers considering the SEs. Subsequently, the nonlocal strain gradient theory (NSGT) is used to obtain the equations of motion. Next, the effects of scale parameters, graphene distribution, orthotropic viscoelastic foundation, and SEs on the propagation behavior are numerically examined. The results reveal that the wave frequency is a periodic function of the orthotropic angle. Furthermore, the wave frequency increases with the increase in the SEs.

     

Influence of nonlinear spatial distribution of stress and strain on solving problems of solid mechanics

Applied Mathematics and Mechanics - The stress and the strain should be defined as statistical variables averaged over the representative volume elements for any real continuum system. It is shown...     

Surface effect on band structure of magneto-elastic phononic crystal nanoplates subject to magnetic and stress loadings

This paper presents a theoretical model for the size-dependent band structure of magneto-elastic phononic crystal(PC) nanoplates according to the Kirchhoff plate theory and Gurtin-Murdoch theory, in which the surface effect and magneto-elastic coupling are considered. By introducing the nonlinear coupling constitutive relation of magnetostrictive materials, Terfenol-D/epoxy PC nanoplates are carried out as an example to investigate the dependence of the band structure on the surface effect, magn...     

循环加载作用下皮肤应力软化的连续介质模型

皮肤组织作为富含纤维的非均匀材料,具有复杂的力学特性．皮肤组织在循环加载作用下,随着循环次数的增加,加载过程的应力响应逐渐降低,并最终达到不随循环次数增加而改变的稳定状态,这种现象被称为应力软化行为．本文对加载过程中纤维的延展机制对宏观力学响应的影响进行研究,认为在外界载荷较小时该机制主导了宏观层次上的应力软化行为,随着外界载荷的增大,拉伸过程中微观结构损伤的演化开始产生影响,而且此时内部微观结构的演化由两种机制共同影响,据此建立了连续介质模型,将宏观尺度上应力软化行为和微观结构的演化相关联．将所获得的应力响应理论结果与猪离体头部皮肤在循环加载作用下的实验结果进行对比分析,证明了该模型能够合理地描述皮肤组织在循环加载作用下的应力软化行为．     

C-13 and H-1 NMR Study of Alkyl and Aryl-Substituted 1-(4′-Dimethylaminobenzylideneamino)pyridinium Perchlorates

C-13 and H-1 NMR spectra of some 1-(4′-dimethylaminobenzylideneamino)pyridinium perchlorates show that the angle of twist of the pyridine ring in unsubstituted, 1, and 2-alkyl substituted compounds 2–5 is comparable. However, it is considerably increased in 2,6-dialkyl derivatives. As seen from the spectral data, pyridine and phenyl rings in 2,6-diphenyl derivative 15 are not coplanar. The effect of 4-alkyl substituent is of hyperconjugative chacter. In general, the amount of the positive charge at C-4 in 2,6-dialkyl substituted salts is higher as compared to 2-monosubstituted compounds.     

基于第一性原理的单层WS2热输运特性研究

二维WS₂是一种层状过渡金属硫化物，因其具有特殊的层状结构、可调带隙及稳定的物理化学性质而备受关注。结合玻尔兹曼输运方程(BTE)和密度泛函理论(DFT),利用第一性原理研究了单层WS₂声子的输运特性，分析了声子的谐性效应和非谐性效应对WS₂晶格热导率的影响机理，计算了其声子的临界平均自由程，提出通过调整阻断频率的方法来调控WS₂的晶格热导率。研究结果表明：单层WS₂在300 K时的本征晶格热导率为149.12 W/(m·K),且随温度的升高而降低；从各声子支对总热导率的贡献来看，声学声子支起主要作用，特别是纵向声学(longitudinal acoustic, LA)声子支对单层WS₂热导率的贡献百分比最大(44.28%);单层WS₂声学声子支和光学声子支之间的较大带隙(声光学声子支之间无散射)导致其具有较高的晶格热导率。本文研究可为基于单层WS₂纳米电子器件的设计和改进提供借鉴和理论指导。