Multi-scale finite element simulation on large deformation behavior of wood under axial and transverse compression conditions

Acta Mechanica Sinica - Multi-scale finite element method is adopted to simulate wood compression behavior under axial and transverse loading. Representative volume elements (RVE) of wood...     

“Quad-band flexible magnesium zinc ferrite (MgZnFe2O4)-based double negative metamaterial for microwave applications”

This article presents vertically coupled, rectangular complementary split-ring resonator-shaped quad-band double-negative (DNG) metamaterial unit cells, that is, having both negative permittivity and permeability, which redirect negative refractive and also are not found in nature. The metamaterial is fabricated on magnesium zinc ferrite-based flexible microwave substrates, and the flexible substrates are chosen with two different concentrations of magnesium (Mg) denoted by Mg₃₀ and Mg₅₀ for 30% and 50% of Mg, which possess dielectric constants of 4.32 and 3.15 and loss tangents of 0.003 and 0.005, respectively. The proposed metamaterials are demonstrated by utilizing the CST microwave simulator, and their effective parameters are extracted according to the Nicolson-Ross-Wire method. With Mg_30, the prepared, flexible metamaterial shows measured resonances at 3.70 GHz, 7 GHz, 8.60 GHz, and 9.78 GHz, whereas with Mg₅₀ it shows the measured resonances at 4.10 GHz, 7.70 GHz, 9.33 GHz, and 10.62 GHz. Very good effective medium ratios (EMR) along with DNG properties are obtained, namely 6.5 and 5.85 for Mg₃₀ and Mg_50, respectively, with a physical dimension of 12.5 × 9.5 mm² for both of the unit cells_. Also, the electric field, magnetic field, and surface current distribution at different resonances and the polarization insensitivity at different polarization angles were observed. Thus, the designed new flexible substrate microwave materials based on DNG metamaterials are potential candidates for S-, C- and X-band applications, as well as for flexible microwave technologies.     

Developing the Low-Temperature Oxidation Mechanism of Cyclopentane: An Experimental and Theoretical Study

At present, the reactivity of cyclic alkanes is estimated by comparison with acyclic hydrocarbons. Due to the difference in the structure of cycloalkanes and acycloalkanes, the thermodynamic data obtained by analogy are not applicable. In this study, a molecular beam sampling vacuum ultraviolet photoionization time-of-flight mass spectrometer (MB-VUV-PI-TOFMS) was applied to study the low-temperature oxidation of cyclopentane (CPT) at a total pressure range from 1–3 atm and low-temperature range between 500 and 800 K. Low-temperature reaction products including cyclic olefins, cyclic ethers, and highly oxygenated intermediates (e. g., ketohydroperoxide KHP, keto-dihydroperoxide KDHP, olefinic hydroperoxides OHP and ketone structure products) were observed. Further investigation of the oxidation of CPT – electronic structure calculations – were carried out at the UCCSD(T)-F12a/aug-cc-pVDZ//B3LYP/6-31+ G(d,p) level to explore the reactivity of O₂ molecules adding sequentially to cyclopentyl radicals. Experimental and theoretical observations showed that the dominant product channel in the reaction of CPT radicals with O₂ is HO₂ elimination yielding cyclopentene. The pathways of second and third O₂ addition – the dissociation of hydroperoxide – were further confirmed. The results of this study will develop the low-temperature oxidation mechanism of CPT, which can be used for future research on accurately simulating the combustion process of CPT.     

First principles investigations of Fe,Co, Ni in model honeycomb carbon networks

The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC₆. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μ_B for FeC₆ and 1 μ_B for CoC₆ while no magnetic solution could be identified for NiC₆. In the D_6h point group of the P6/mmm space group l_m decomposition of the d states results with increasing energy into doublet state E_1g with d(x²-y²) and d(xy); singlet state A_1g d(z²) and doublet state E_2g d(xz) and d(yz) lying on E_F and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC₆ compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.     

多形貌中空介孔SiO2的可控合成及复合物对Cu2+的吸附还原

以间苯二酚/甲醛(RF)树脂为软模板, 正硅酸乙酯(TEOS)为硅源, 十六烷基三甲基溴化铵(CTAB)为制孔剂, 采用一锅溶胶-凝胶法制备了多形貌中空介孔二氧化硅微球(HMSM). 通过改变甲醛用量调控软模板RF树脂的结构, 可以获得一系列不同形貌及结构的HMSM, 随着甲醛用量的增加, HMSM结构表现为单层壳空心球、 蛋黄壳空心球、 双层壳空心球等结构. 其中具有蛋黄壳空心球结构的HMSM比表面积可达691 m ²/g, 孔体积达2.23 cm ³/g, 孔径均匀(3.5 nm). 以硝酸铈铵为引发剂, 在具有蛋黄壳空心球结构的HMSM中引发丙烯腈自由基聚合, 并将支链聚丙烯腈上的氰基偕胺肟化, 制得HMSM接枝聚偕胺肟(HMSM-g-PAO). 以100 mg/L的CuCl₂溶液为目标溶液, 在pH=4.0时测试合成的HMSM-g-PAO对Cu ²⁺的吸附效果, 发现吸附平衡时Cu ²⁺吸附量达134 mg/g.     

Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

Aqueous-processed insulating polymer/nanocrystal solar cells with effective suppression of the leakage current and carrier recombination

As one of the most environmentally friendly photovoltaic(PV) conversion equipments,aqueousprocessed CdTe nanocrystal solar cells(NC SCs) have attracted great interest in recent years because of their excellent properties such as high charge-carrier mobility and broad absorption.However,two issues including interfacial recombination and leakage current seriously restrict their performance.In this paper,insulating polymer poly(vinyl pyrrolidone)(PVP) is introduced into CdTe NC SCs to solve the problems.The experimental results of transmission electron microscopy(TEM),atomic force micro scopy(AFM) and dark current measurements,etc.,demonstrate the leakage current is effectively suppressed by introducing PVP.Through further designing device structure,the reduction of interfacial recombination after introducing PVP is confirmed.By strategically taking the advantages of PVP properties(e.g.,water solubility and thermostability),the power conversion efficiency of the devices with PVP is enhanced by almost 37% compared to pure CdTe devices.This work demonstrates an effective and low-cost method to fabricate NC SCs via aqueous route.Moreover,it also proves that appropriate content of insulating polymer is of beneficial in promoting the PV performance.     

Blocking the defect sites on ultrathin Pt nanowires with Rh atoms to optimize the reaction path toward alcohol fuel oxidation

Anodic electrocatalyst plays the core role in direct alcohol fuel cells (DAFCs), while traditional Pt-catalysts suffer from limited catalytic activity, high over potential and severe CO poisoning. Herein, by selectively depositing Rh atoms on the defective-sites of Pt nanowires (NWs), we developed a new Pt@Rh NW electrocatalyst that exhibited enhanced electrocatalytic performance for both methanol oxidation (MOR) and ethanol oxidation (EOR). Both cyclic voltammetry (CV) and in-situ infrared spectroscopy revealed that the presence of Rh atoms suppressed the generation of poisonous intermediates and completely oxidized alcohols molecule into CO₂. Atomic resolusion spherical aberration corrected high-angle annular dark field scanning transmission electron microscopy (CS-HAADF-STEM) and energy-dispersive X-ray spectroscopy (EDS) mapping analysis revealed that Rh atoms were primarily deposited on the defective sites of Pt NWs. Meanwhile, the presence of Rh atoms also modified the electronic state of Pt atoms and therefore lowered the onset potential for alcohols oxidation potential. This work gives the first clear clue on the role of the defective sites of Pt nanocatalyst poisoning, and propose that selectively blocking these sites with trace amount of Rh is an effective strategy in designing advantageous electrocatalysts.