Uncertainty quantification for dynamics of geometrically nonlinear structures coupled with internal acoustic fluids in presence of sloshing and capillarity

In this paper, we propose an uncertainty quantification analysis, which is the continuation of a recent work performed in a deterministic framework. The fluid–structure system under consideration is the one experimentally studied in the sixties by Abramson, Kana, and Lindholm from the Southwest Research Institute under NASA contract. This coupled system is constituted of a linear acoustic liquid contained in an elastic tank that undergoes finite dynamical displacements, inducing geometrical nonlinear effects in the structure. The liquid has a free surface on which sloshing and capillarity effects are taken into account. The problem is expressed in terms of the acoustic pressure field in the fluid, of the displacement field of the elastic structure, and of the normal elevation field of the free surface. The nonlinear reduced-order model constructed in the recent work evoked above is reused for implementing the nonparametric probabilistic approach of uncertainties. The objective of this paper is to present a sensitivity analysis of this coupled fluid–structure system with respect to uncertainties and to use a classical statistical inverse problem for carrying out the experimental identification of the hyperparameter of the stochastic model. The analysis show a significant sensitivity of the displacement of the structure, of the acoustic pressure in the liquid, and of the free-surface elevation to uncertainties in both linear and geometrically nonlinear simulations.     

Synthesis and characterization of VO–vanillin complex immobilized on MCM-41 and its facile catalytic application in the sulfoxidation reaction,and synthesis of 2,3-dihydroquinazolin-4(1H)-ones and disulfides in green media

In this work, a vanillin complex is immobilized onto MCM-41 and characterized by FT-IR, X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, thermogravimetric analysis, and BET techniques. This supported Schiff base complex was found to be an efficient and recoverable catalyst for the chemoselective oxidation of sulfides into sulfoxides and thiols into their corresponding disulfides (using hydrogen peroxide as a green oxidant) and also a suitable catalyst for the preparation of 2,3-dihydroquinazolin-4(1H)-one derivatives in water at 90°C. Using this protocol, we show that a variety of disulfides, sulfoxides, and 2,3-dihydroquinazolin-4(1H)-one derivatives can be synthesized in green conditions. The catalyst can be recovered and recycled for further reactions without appreciable loss of catalytic performance.     

A DFT study on mechanisms of CO2 coupling with propargylic alcohols using alkali carbonates

The mechanisms of CO₂ coupling with the propargylic alcohol using alkali carbonates M₂CO₃ (M = Li, Na, K, Cs) have been investigated by means of density functional theory calculations. The calculations reveal that the target product tetronic acid (TA) is yielded through two stages: (a) the formation of the α-alkylidene cyclic carbonate (αACC) intermediate via Cs₂CO₃-mediated carboxylative cyclization of the propargylic alcohol with CO₂, and (b) the conversion of the αACC intermediate with Cs₂CO₃ to produce the cesium salt of the TA. Since the overall kinetic barriers for the two stages are comparable and affordable, the excellent chemoselectivity to the TA should be primarily originated from the high thermodynamic stability of the cesium salt of the TA. Moreover, relative to the TA, the possibility to yield the by-product acyclic carbonate can be excluded due to the both kinetics and thermodynamic inferiority. This result is different from the organic base-mediated reaction. Alternatively, our calculations predict that CsHCO₃ together generated with the cesium salt of the TA might also be an available mediating reagent for the incorporation of CO₂ with the propargylic alcohol. Compared to other alkali carbonates M₂CO₃ (M = Li, Na, K), the stronger basicity of Cs₂CO₃ and the lower ionic potential of cesium ion can raise the effective concentration of the αACC intermediate, and thus the conversion of the αACC intermediate into the cesium salt of the TA can be achieved with high yield.     

A new database and benchmark of the bond energies of noble-gas-containing molecules

We have developed a new database of structures and bond energies of 59 noble-gas-containing molecules. The structures were calculated by CCSD(T)/aug-cc-pVTZ methods and the bond energies were obtained using the CCSD(T)/complete basis set method. Many wavefunction-based and density functional theory methods have been benchmarked against the 59 accurate bond energies. Our results show that the MPW1B95, B2GP-PLYP, and DSD-BLYP functionals with the aug-cc-pVTZ basis set excel in predicting the bond energies of noble-gas molecules with mean unsigned errors (MUEs) of 2.0 to 2.1 kcal/mol. When combinations of Dunning's basis sets are used, the MPW1B95, B2GP-PLYP, DSD-BLYP, and BMK functionals give significantly lower MUEs of 1.6 to 1.9 kcal/mol. Doubly hybrid methods using B2GP-PLYP and DSD-BLYP functionals and MP2 calculation also provide satisfactory accuracy with MUEs of 1.4 to 1.5 kcal/mol. If the Ng bond energies and the total atomization energies of a group of 109 main-group molecules are considered at the same time, the MPW1B95/aug-cc-pVTZ single-level method (MUE = 2.7 kcal/mol) and the B2GP-PLYP and DSD-PLYP functionals with combinations of basis sets or using the doubly hybrid method (MUEs = 1.9-2.2 kcal/mol) give the overall best result.     

Designing spirobifullerene core based three-dimensional cross shape acceptor materials with promising photovoltaic properties for high-efficiency organic solar cells

The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) ₄ and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) ₄ . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) ₄ acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.     

基于无人机多光谱图像的土壤水分检测方法研究

以表层土壤为对象,探究土壤的多光谱反射率与土壤水分含量相关性,进行基于无人机多光谱图像的土壤水分含量预测模型方法的探究。选取中国农业大学通州实验站为研究区域,实地采集试验田的土壤样本100组,按照一定梯度配制土壤含水量,配成的土壤含水率为10%~50%之间,土壤含量的真实值采用土壤烘干法进行测定。多光谱相机灵巧便捷,可搭载在无人机上对土壤进行监测。将RedEdged-M型多光谱相机搭载在Phantom 3型无人机上,选择阳光充足的采集环境,实时采集土壤样本的多光谱图像,建立土壤多光谱信息与水分含量之间的模型。利用处理光谱数据的ENVI5.3软件提取土壤样本多光谱信息,以多光谱相机自带的标准白板反射率为100%,计算出土壤样本在蓝、绿、红、红边、近红外五个波段的光谱反射率。采用BP神经网络算法、支持向量机算法、偏最小二乘算法分别建立基于无人机多光谱图像的土壤水分含量的预测模型。以80组土壤样本数据作为训练集,建立基于多光谱图像的土壤水分含量预测模型。采用莱文贝格-马夸特算法对BPNN进行改进,提高了其训练速度,当网络结构为5-10-1时,训练效果最好,本文选择该网络结构;SVM采取高斯核函数,当参数为0.56时,模型效果最好。本研究采用归一化均方根误差(NRMSE)和决策系数(R 2)对三种土壤水分含量的预测模型进行定量对比。以20组土壤样本数据作为测试集,结果可知,基于BP神经网络土壤水分含量预测模型的NRMSE为0.268,R 2为0.872;基于支持向量机的土壤水分含量预测模型的NRMSE为0.298,R 2为0.821;基于偏最小二乘土壤水分含量预测模型的NRMSE为0.316,R 2为0.789。对三种模型分析可知,基于BPNN的土壤水分含量预测模型效果均较好。结果可知,土壤的光谱反射率与含水率间存在较密切的相关性,将多光谱相机搭载在无人机上可以对土壤水分含量进行有效的实时监测,对监测土壤墒情提供技术支持和理论支撑。     

The recent progress of functionally graded CNT reinforced composites and structures

In the last decade,the functionally graded carbon nanotube reinforced composites(FG-CNTRCs)have attracted considerable interest due to their excellent mechanical properties,and the structures made of FG-CNTRCs have found broad potential applications in aerospace,civil and ocean engineering,automotive industry,and smart structures.Here we review the literature regarding the mechanical analysis of bulk CNTR nanocomposites and FG-CNTRC structures,aiming to provide a clear picture of the mechanical modeling and properties of FG-CNTRCs as well as their composite structures.The review is organized as follows:(1)a brief introduction to the functionally graded materials(FGM),CNTRCs and FG-CNTRCs;(2)a literature review of the mechanical modeling methodologies and properties of bulk CNTRCs;(3)a detailed discussion on the mechanical behaviors of FG-CNTRCs;and(4)conclusions together with a suggestion of future research trends.     

Analytical formulas for complex permittivity of periodic composites. Estimation of gain and loss enhancement in active and passive composites

ABSTRACT

The asymptotic homogenization method is applied to complex dielectric periodic composites. An equivalence to coupled dielectric problems with real coefficients is shown. This is similar to a piezoelectric problem: an out-plane mechanical displacement and an in-plane electric potential establishing a correspondence principle. Closed-form formulas for the complex dielectric effective tensor in the case of a square array of circular inclusions embedded in a matrix are given. These formulas are written in terms of a real and symmetric matrix which facilitates the implementation of the computational scheme. We also get similar formulas for multilayered complex dielectric composites. The real closed-form formulas are advantageous for estimating gain and loss enhancement properties of active and passive composites in certain volume fraction intervals. Numerical computations are performed and the results are compared with other approaches showing the usefulness of the obtained formulas. This may be of interest in the context of metamaterials.     

3d过渡金属掺杂M_2@Si_(20)(M=Sc-Zn)团簇的密度泛函理论研究

利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高.