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The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses. 相似文献
3.
Du Yongbo Yu Pengfei Wang Junxiong Zhang Jinping Wang Chang’an Che Defu 《Journal of Thermal Analysis and Calorimetry》2021,143(1):327-334
Journal of Thermal Analysis and Calorimetry - Coal O2/CO2 combustion is a promising carbon capture and storage technology for coal-fired power plant. Char consumption rate prediction is essential... 相似文献
4.
Lithium-sulfur batteries (LSBs) with high energy density and low cost have been recognized as one of the most promising next-generation energy storage systems. Although it has taken decades of development, the practical application of LSBs has been hindered by several inherent obstacles, particularly the severe shuttle effect and sluggish reaction kinetics in the sulfur cathode. Various strategies have been proposed to address these problems via rational design of electrode materials and configurations. Freestanding sulfur cathode could be a promising strategy to improve the sulfur mass loading at the cathode level and energy density of LSBs. This minireview will briefly summary the recent advances in freestanding cathodes for LSBs. The advantages and disadvantages of various freestanding cathodes are discussed and the prospects for the development of flexible cathodes are envisioned. 相似文献
5.
飞行器液压导管受接头和卡箍等约束,在使用的振动环境中,会因弯曲应力而导致破裂,影响到飞行安全.本文对飞行器液压系统通用的不锈钢导管的裂纹萌生寿命进行了试验研究.首先在对8 mm、12 mm 无缺陷导管和含U 型缺口8 mm 导管的疲劳试验和有限元分析的基础上,得到了导管的最大拉应变-裂纹萌生寿命数据.然后采用基于强度极限和弹性模量估算法的Manson-Coffin 公式来预测导管裂纹萌生寿命.最后引入加载类型修正系数、表面质量修正系数、试样尺寸修正系数、应力集中敏感系数和有效应力集中系数,使修正后的公式对三种类型的导管均有较好的裂纹萌生寿命预测精度. 相似文献
6.
Prof. Jen-Shyang Ni Tianliang Min Yaxi Li Menglei Zha Dr. Pengfei Zhang Prof. Chun Loong Ho Prof. Kai Li 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(25):10265-10271
Planar luminogens have encountered difficulties in overcoming intrinsic aggregation-caused emission quenching by intermolecular π-π stacking interactions. Although excited-state double-bond reorganization (ESDBR) can guide us on designing planar aggregation-induced emission (AIE) luminogens (AIEgens), its mechanism has yet been elucidated. Major challenges in the field include methods to efficiently restrict ESDBR and enhance AIE performance without using bulky substituents (e.g., tetraphenylethylene and triphenylamine). In this study, we rationally developed fluoro-substituent AIEgens with stronger intermolecular H-bonding interaction for restricted molecular motions and increased crystal density, leading to decreased nonradiative decay rate by one order of magnitude. The adjusted ESDBR properties also show a corresponding response to variation in viscosity. Furthermore, their aggregation-induced reactive oxygen species (ROS) generations have been discovered. The application of such planar AIEgen in treating multidrug-resistant bacteria has been demonstrated in a mouse model. The relationship between ROS generation and distinct E/Z-configurational stacking behaviors have been further understood, providing a design principle for synthesizing planar AIEgen-based photosensitizers. 相似文献
7.
Alkynes cycloaddition reactions are powerful tools for constructing cyclic molecules with optimal atom efficiency, but these reactions cannot proceed at ambient temperature without transition-metal catalysts. In this work, a heterobimetallic complex featuring an Nb–Fe triple bond, Nb(iPrNPMe2)3Fe–PMe3, has been evaluated as the potential catalyst for acetylene cycloaddition, using density functional theory. The calculated results show that the singlet-state (i.e. ground-state) Nb(iPrNPMe2)3Fe–PMe3 can be applied to benzene synthesis, but is not suitable for cyclobutadiene. Benzene can be obtained easily at room temperature and is the unique product on the singlet potential surface. The irradiation of infrared-red light can drive the excitation of singlet Nb(iPrNPMe2)3Fe–PMe3 to its triplet state. Both benzene and cyclobutadiene can be formed on the triplet reaction potential surface due to their low energy barriers. Therefore, Nb(iPrNPMe2)3Fe–PMe3 is a potential high reactivity heterobimetallic catalyst for the cyclotrimerization of alkynes. In the reaction process, the catalytic active site of Nb(iPrNPMe2)3Fe–PMe3 moves from niobium to iron. 相似文献
8.
Polymethyl methacrylate (PMMA) is one of the most commonly used optical materials. However, the application of it in the area of optical communication is strongly limited by the intrinsic absorption loss of carbon-hydrogen stretching vibration. In this paper, we present a method to solve the problem by adopting the hollow-core fibers with cobweb cladding structure. The fibers use a single dielectric material and may solve the problem of structural support. Thus the feasibility of the “OmniGuide” fibers is improved, while a series of advantages of the “OmniGuide” hollow-core fiber are retained. It is promising that a fiber with low transmission loss, high bandwidth, large-core, and low costs can be designed and fabricated using PMMA. At the same time, a very broad range of the wavelengths (from visible to near infrared region, for instance, wavelengths at 0.65-1.12 μm, and even 1.30 μm, 1.54 μm and their neighbors) may be adopted for signal wavelength. 相似文献
9.
C.-G. Duan L.-H. Song L.-J. Huo G.-L. Li 《The European Physical Journal C - Particles and Fields》2003,29(4):557-561
The energy loss effect in nuclear matter, which is a nuclear effect apart from the nuclear effect on the parton distribution as in deep-inelastic scattering process, can be measured best by the nuclear dependence of the high energy nuclear Drell-Yan process. By means of the nuclear parton distribution studied only with lepton deep-inelastic scattering experimental data, the measured Drell-Yan production cross sections for 800 GeV proton incident on a variety of nuclear targets are analyzed within the Glauber framework which takes into account the energy loss of the beam proton. It is shown that the theoretical results with considering the energy loss effect are in good agreement with the FNAL E866 data.Arrival of the final proofs: 24 June 2003 相似文献
10.