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1.
二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti2N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti2N-Sc、Ti2N-Zr体系磁矩增大;此外,Ti2N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。  相似文献   
2.
Ovotransferrin (OVT) is one of the major functional proteins in egg white protein. Most of the industry only paid attention the biological activity of OVT in iron supplement, antibacterial and other aspects, few reports were carried out on its processing characteristics such as foaming, interfacial behavior such as emulsification and foaming, which was an important processing functional attribute affecting its application scenario. In this study, the effects of ultrasound-assisted glycosylation on the interface and foaming characteristics of OVT were investigated. The results showed that proper ultrasonic treatment had a significant effect on the structure and physicochemical properties of OVT glycosylation products. When ultrasonic treatment lasted for 20 min, the grafting degree of OVT was 20.98%, the particle size decreased and the absolute value of potential increased. The foaming ability of OVT increased first and then decreased after ultrasonic-assisted glycosylation treatment. The foaming ability of OVT increased from 43.54% to 96.73% and the foaming stability increased from 68.92% to 89.19% after ultrasonic-assisted glycosylation treatment for 20 min. The experimental study effectively discovered the effect of ultrasound-assisted glycosylation on the foaming property of OVT, and would provide important technical references for expanding its application in food, biology, medicine and other fields.  相似文献   
3.
In recent years, more and more attention had been paid to the combination of proteins and flavonoids, and several flavonoids had been reported to improve the physicochemical and emulsifying properties of proteins. This study investigated the effects of ultrasonic treatment (450 W for 10 min, 20 min, and 30 min) on the physicochemical properties, antioxidant activity, and emulsifying properties of soy protein isolate (SPI) -hawthorn flavonoids (HF) non-covalent complexes. The results showed that the addition of HF to SPI and 20 min of ultrasound could reduce α-helix and random coil, increase β-sheet and β-turn, and enhance fluorescence quenching. In addition, it decreased the particle size, zeta potential, surface hydrophobicity, and turbidity to 88.43 or 95.27 nm, −28.80 mV, 1250.42, and 0.23, respectively. The protein solubility, free sulfhydryl group, antioxidant activity, emulsifying activity index, and emulsifying stability index all increased to 73.93%, 15.07 μmol/g, 71.00 or 41.91%, 9.81 m2/g, and 67.71%, respectively. Moreover, high-density small and low-flocculation droplets were formed. Therefore, the combined ultrasound treatment and addition of HF to SPI is a more effective method for protein modification compared to ultrasound treatment alone. It provides a theoretical basis for protein processing and application in the future.  相似文献   
4.
采用固相反应法合成了一种Zr Cu Si As型准二维层状锰基化合物Th Mn Sb N.基于X射线粉末衍射的结构精修显示,该化合物属于P4/nmm空间群.其晶胞参数为a=4.1731?, c=9.5160?.电输运测量显示,该化合物电阻率随温度下降缓慢上升,且在16 K附近出现电阻率异常.与此同时,该材料的磁化率在同一温度附近出现异常,显示出类似磁性相变的行为.进一步的比热测量中没有观察到磁相变导致的比热异常.另外,低温下的比热分析显示,该材料的电子比热系数为γ=19.7 m J·mol–1·K–2,远高于其他同类锰基化合物.该结果与电输运测量中观察到的低电阻率行为相符,暗示Th Mn Sb N中费米面附近存在可观的电子态密度.基于对一系列Zr Cu Si As型化合物晶体结构细节的比较,分析了含有萤石型Th2N2层的系列化合物中导电层所受化学压力的不同作用形式.  相似文献   
5.
Shiheng Cui 《中国物理 B》2022,31(8):86108-086108
We report computer simulations on the oscillatory of CuZr metallic glasses at zero temperature with different shear amplitudes. In small system a homogenous shear deformation is found, while in large system an inhomogeneous shear deformation is found with a shear band formed. Concomitantly, spatial correlation of irreversible displacement exhibits an isotropic and exponential decay in the case of homogeneous deformation, whereas a mixed power-law and exponential decay in the case of anisotropic and inhomogeneous deformation. By projecting the azimuthal-dependent correlation function onto the spherical harmonics, we found a strong polar symmetry that accounts for the emerged shear band, and a weaker quadrupolar symmetry that accounts for the elastic filed generated by Eshelby inclusions. By this, we conclude that the anisotropy and decaying formula of the plastic correlation are dominated by the homogeneity or inhomogeneity for the deformation in the metallic glasses.  相似文献   
6.
Dye-sensitized solar cells (DSSCs) are the most promising alternatives to traditional fossil energy because of their advantages of low production cost, facile structure, relatively low environmental impact, relatively high photoelectronic absorption efficiency, and overall high efficiency. In addition, several studies on sensitizers as vital components have been conducted over the last three decades. Compared to metal dyes, metal-free organic dyes have been considered as promising candidates because of their simple fabrication, multiple structures, high molar absorption coefficients, easily tunable properties, and environmental friendliness. In this study, we systematically investigated the optoelectronic properties of six metal-free organic donor-acceptor dyes (RD1–6) derived from the known dye R6 by using the density functional theory (DFT) and time-dependent DFT methods. Cell performance parameters were discussed, including the geometrical and electronic structures, absorption spectrum, adsorption energy, light harvesting efficiency (LHE) curve, predictive short circuit current density (JscPred.), predictive open circuit voltage (VocPred.), and theoretical power conversion efficiency (PCE). Results revealed that all the designed dyes exhibited high theoretical PCE. In particular, dyes RD1, 2, and 4–6 showed greater conjugations, and dyes RD1–3 had smaller energy gaps than those of the reference dye. In addition, dyes RD1–3, 5, and 6 exhibited better light harvesting capacities that covered the entire visible region and extended to the near-infrared region with obviously red-shift maximum absorption wavelengths (λmax), wider LHE curves, and higher JscPred. as compared to the reference dye. It was critical that dyes RD1 and 2 not only have greater conjugations and narrow band gaps but also good light harvesting capacities with more than 56-nm red-shift maximum absorption wavelengths and broadened LHE curves than those of the reference dye. Notably, mainly because of an average increment of 12.0% of JscPred., a remarkable increment of the theoretical power conversion efficiency was observed from 12.6% for dye R6 to 14.1% for dyes RD1 and 2. Thus, dyes RD1 and 2 exhibited superior cell performances and could be promising sensitizer candidates for highly efficient DSSCs. These results could be used to guide effective synthetic efforts in the discovery of efficient metal-free organic dye sensitizers in DSSCs.  相似文献   
7.
8.
设计了一种新型边孔型保偏光子晶体光纤,在包层中对称地引入两个大空气孔,纤芯区域与大空气孔之间仅有一层小空气孔。由平面应变假设将该模型进行二维简化,利用有限元法对该光纤的二维模型进行数值分析,通过计算不同温度和静压力下的双折射频移以研究其温度和静压力传感特性。研究表明,在较大静压力和温度范围内,该保偏光子晶体光纤无需掺杂任何应力材料就可以实现?2.1353 GHz/MPa的静压力灵敏度且具有温度不敏感性,其温度灵敏度仅为+0.1542 MHz/℃。另外,还对该光子晶体光纤的光学特性进行了分析,其满足单模传输条件、具有较小的限制性损耗和较大的有效模场面积。由于具有体积小、与其他光纤兼容度强、静压力灵敏度高、温度不敏感的特性,其在温度变化不定、静压力改变区间较大的环境中静压力精确测量的优势比较明显,较好的光学特性使其在油井、土木的监测应用等方面有着重要参考价值。  相似文献   
9.
Soap films hanging from a wire frame are studied in the framework of capillarity theory. Minimizers in the corresponding variational problem are known to consist of positive volume regions with boundaries of constant mean curvature/pressure, possibly connected by “collapsed” minimal surfaces. We prove here that collapsing only occurs if the mean curvature/pressure of the bulky regions is negative, and that, when this last property holds, the whole soap film lies in the convex hull of its boundary wire frame.  相似文献   
10.
The first principle computational screening was performed to investigate the effect of selected dopants for Li3PS4 sulfide solid electrolyte on its ionic conductivity and stability toward moisture. The results suggest that substitution P5+ using isovalent cations whose electronegativity (EN) value is closer to the value of S has more significant effects on the ionic conductivity, whereby W5+ and Sb5+ can improve most. Similarly, aliovalent cation substitutions with compensating changes in the lithium-ion concentration, particularly those with a lower oxidation state and higher EN, such as Cu2+, effectively enhance the lithium-ion conductivity in this structure. For cation dopants, it is found that ionic conductivity improvement of Li3PS4 is the synergetic effect of EN and oxidation number of the dopant as well as the material's lattice parameter change. Oxides of the considered cation dopants can also improve the ionic conductivity of the material but have much lower lithium-ion conductivity than the cases of cation dopants. However, the metal oxide dopants, particularly those derived from soft Lewis' acid cations, show a marginal improvement in moisture stability of the Li3PS4 electrolyte. The effect of halides and metal halide dopants on the lithium-ion conductivity and moisture stability of Li3PS4 electrolyte are also studied. It is found that metal halides are more effective than any other dopants in improving the ionic conductivity of Li3PS4.  相似文献   
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