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121.
We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR g-tensor components are calculated. 相似文献
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125.
Kunqian Mu Kaiwen Jiang Yue Wang Zihan Zhao Song Cang Kaishun Bi Qing Li Ran Liu 《Molecules (Basel, Switzerland)》2022,27(3)
β-cyclodextrin has a unique annular hollow ultrastructure that allows encapsulation of various poorly water-soluble drugs in the resulting cavity, thereby increasing drug stability. As a bioactive molecule, the metabolism of β-cyclodextrin is mainly completed by the flora in the colon, which can interact with API. In this study, understanding the in vivo fate of β-cyclodextrin, a LC-MS/MS method was developed to facilitate simultaneous quantitative analysis of pharmaceutical excipient β-cyclodextrin and API dextromethorphan hydrobromide. The established method had been effectively used to study the pharmacokinetics, tissue distribution, excretion, and metabolism of β-cyclodextrin after oral administration in rats. Results showed that β-cyclodextrin was almost wholly removed from rat plasma within 36 h, and high concentrations of β-cyclodextrin distributed hastily to organs with increased blood flow velocities such as the spleen, liver, and kidney after administration. The excretion of intact β-cyclodextrin to urine and feces was lower than the administration dose. It can be speculated that β-cyclodextrin metabolized to maltodextrin, which was further metabolized, absorbed, and eventually discharged in the form of CO2 and H2O. Results proved that β-cyclodextrin, with relative low accumulation in the body, had good safety. The results will assist further study of the design and safety evaluation of adjuvant β-cyclodextrin and promote its clinical development. 相似文献
126.
Juan M. Muñoz-Ocaña Ainouna Bouziane Farzeen Sakina Richard T. Baker Ana B. Hungría Jose J. Calvino Antonio M. Rodríguez-Chía Miguel López-Haro 《Particle & Particle Systems Characterization》2020,37(6):2000070
A novel procedure to optimize the 3D morphological characterization of nanomaterials by means of high angle annular dark field scanning-transmission electron tomography is reported and is successfully applied to the analysis of a metal- and halogen-free ordered mesoporous carbon material. The new method is based on a selection of the two parameters (μ and β) which are key in the reconstruction of tomographic series by means of total variation minimization (TVM). The parameter-selected TVM reconstructions obtained using this approach clearly reveal the porous structure of the carbon-based material as consisting of a network of parallel, straight channels of ≈6 nm diameter ordered in a honeycomb-type arrangement. Such an unusual structure cannot be retrieved from a TVM 3D reconstruction using default reconstruction values. Moreover, segmentation and further quantification of the optimized 3D tomographic reconstruction provide values for different textural parameters, such as pore size distribution and specific pore volume that match very closely with those determined by macroscopic physisorption techniques. The approach developed can be extended to other reconstruction models in which the final result is influenced by parameter choice. 相似文献
127.
Teng Wang Chi Zhang LiangCai Xu JinHua Wang Shan Jiang ZengWei Zhu ZhaoSheng Wang JiaNan Chu JiaXin Feng LingLing Wang Wei Li Tao Hu XiaoSong Liu Gang Mu 《中国科学:物理学 力学 天文学(英文版)》2020,(2):124-129
Recently, 12442 system of Fe-based superconductors has attracted considerable attention owing to its unique double-Fe As-layer structure. A steep increase in the in-plane upper critical field with cooling has been observed near the superconducting transition temperature, Tc, in KCa2Fe4As4F2 single crystals. Herein, we report a high-field investigation on upper critical field of this material over a wide temperature range, and both out-of-plane(H∥c, Hc2c) and in-plane(H∥ab, Hc2ab ) directions have been measured.A sublinear temperature-dependent behavior is observed for the out-of-plane Hc2c , whereas strong convex curvature with cooling is observed for the in-plane Hc2ab . Such behaviors could not be described by the conventional Werthamer-Helfand-Hohenberg(WHH) model. The data analysis based on the WHH model by considering the spin aspects reveals a large Maki parameter α=9,indicating that the in-plane upper critical field is affected by a very strong Pauli paramagnetic effect. 相似文献
128.
Marco Castrillón López Jaime Muñz Masquó 《International Journal of Theoretical Physics》2007,46(4):1020-1026
It is proved that the Euler–Lagrange equations of a Yang-Mills type Lagragian is independent with respect to the chosen pairing
in the Lie algebra. Moreover, the Hamilton-Cartan equations of these Lagrangians are obtained and proved to be also independent
with respect to the pairing.
PACS Numbers 2003: 02.20.Qs, 02.20.Sv, 02.20.Tw, 02.40.Ma, 02.40.Vh, 11.10.Ef, 11.15.Kc
Mathematics Subject Classification 2000: Primary 70S15, Secondary 58A20, 58E15, 58E30, 70S05, 70S10, 81T13 相似文献
129.
We investigated the properties of low-lying states in 94Mo within the framework of the proton-neutron interacting boson model (IBM-2), with special focus on the characteristics of mixed-symmetry states. We calculated level energies and M1 and E2 transition strengths. The IBM-2 results agree with the available quantitative and qualitative experimental data on 94Mo. The properties of mixed-symmetry states can be well described by IBM-2 given that the energy of the d proton boson is different from that of the neutron boson, especially for the transition of B(M1; 4 2 + → 4 1 + ). 相似文献
130.
Efficient and accurate integration of stochastic (partial) differential equations with multiplicative noise can be obtained through a split-step scheme, which separates the integration of the deterministic part from that of the stochastic part, the latter being performed by sampling exactly the solution of the associated Fokker-Planck equation. We demonstrate the computational power of this method by applying it to the most absorbing phase transitions for which Langevin equations have been proposed. This provides precise estimates of the associated scaling exponents, clarifying the classification of these nonequilibrium problems, and confirms or refutes some existing theories. 相似文献