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1.
Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand 下载免费PDF全文
Zhengran Wang 《中国物理 B》2022,31(4):48202-048202
Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH2) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S0 and S1 states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH2 can undergo the ESDPT process in the S1 state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules. 相似文献
2.
Atopic dermatitis is characterized by leukocyte migration into the skin dermis and typically driven by excessive chemokine production at the site of inflammation. Conventional topical formulations such as gels, creams, and ointments are insufficient for this treatment because of low penetration of drug molecules into the targeted skin tissues. Herein, using a simple, green, sustainable strategy, we have developed novel primary zein nanoparticles embedded in curcumin (Cur) and coated with silk sericin (ZHSCs) for the topical delivery of Cur to penetrate into the dermis and exercise anti-dermatitis effects on the lesion with minimal side-effects. Transdermal delivery experiments and porcine skin fluorescence imaging indicated that ZHSCs facilitate the penetration of Cur across the epidermis layer of skin to reach deep-seated sites. Notably, ZHSCs = 1:0.25 (zein-to-silk sericin mass ratios of 1:0.25) markedly elevated the skin permeability and cumulative turnover of Cur transferred, which were provided a greater than a 3.8-fold increase relative to free Cur. The special nanoparticles of ZHS = 1:0.25 possessed the deepest localization depth and experience a transition of the particle structure and core-shell separation after penetrating into the dermis of skin. In a cell model of dermatitis induced by tumor necrosis factor α/interferon γ co-stimulation, compared with free Cur, Cur-loaded ZHS nanoparticles down-regulated the generation of inflammatory cytokines and chemokines in keratinocytes through suppression of the nuclear translocation of NF-κBp65 and hence exerted an anti-dermatitis effect. This strategy may provide new avenues and direction for the demanding issues of valid topical delivery systems. 相似文献
3.
4.
Majorana fermions induced fast-and slow-light in a hybrid semiconducting nanowire/superconductor device 下载免费PDF全文
We investigate theoretically Rabi-like splitting and Fano resonance in absorption spectra of quantum dots(QDs)based on a hybrid QD-semiconducting nanowire/superconductor(SNW/SC)device mediated by Majorana fermions(MFs).Under the condition of pump on-resonance and off-resonance,the absorption spectrum experiences the conversion from Fano resonance to Rabi-like splitting in different parametric regimes.In addition,the Fano resonances are accompanied by the rapid normal phase dispersion,which will indicate the coherent optical propagation.The results indicate that the group velocity index is tunable with controlling the interaction between the QD and MFs,which can reach the conversion between the fast-and slow-light.Fano resonance will be another method to detect MFs and our research may indicate prospective applications in quantum information processing based on the hybrid QD-SNW/SC devices. 相似文献
5.
Liuhua Xie 《中国物理 B》2022,31(6):67103-067103
The effect of strain on charge density wave (CDW) order in $\alpha$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $\alpha$-U with CDW distortion is enhanced by the tensile strain along $a$ and $b$ axes, which is similar to the case of negative pressure and normal. However, the tensile strain along $c$ axis suppresses the energetical stability of CDW phase. This abnormal effect could be understood from the emergence of a new one-dimensional atomic chain along $c$ axis in $\alpha$-U. Furthermore, this effect is supported by the calculations of Fermi surface and phonon mode, in which the topological objects and the dynamical instability show opposite behaviors between strains along $a$/$b$ and $c$ axes. 相似文献
6.
Xingfei Xiang 《Journal of Mathematical Analysis and Applications》2022,505(2):125518
In bounded convex domains, the regularity of a vector field u with its , in space and the tangential component or the normal component of u over the boundary in space, is established for . As an application, we derive an estimate for solutions to a Maxwell type system with an inhomogeneous boundary condition in convex domains. In contrast to the well-posed region of r in the space for the Maxwell type system in Lipschitz domains given by Kar and Sini (2016) [16], we extend the well-posed region to be optimal. 相似文献
7.
Here we propose and analyze a mathematical model that aims to describe the marble sulphation process occurring in a given material. The model accounts for rugosity as well as for damaging effects. This model is characterized by some technical difficulties that seem hard to overcome from a theoretical viewpoint. Therefore, we introduce some physically reasonable modifications in order to establish the existence of a suitable notion of solution on a given time interval. Numerical simulations are presented and discussed, also in view of further research. 相似文献
8.
A reflective subuniverse in homotopy type theory is an internal version of the notion of a localization in topology or in the theory of ∞-categories. Working in homotopy type theory, we give new characterizations of the following conditions on a reflective subuniverse L: (1) the associated subuniverse of L-separated types is a modality; (2) L is a modality; (3) L is a lex modality; and (4) L is a cotopological modality. In each case, we give several necessary and sufficient conditions. Our characterizations involve various families of maps associated to L, such as the L-étale maps, the L-equivalences, the L-local maps, the L-connected maps, the unit maps , and their left and/or right orthogonal complements. More generally, our main theorem gives an overview of how all of these classes related to each other. We also give examples that show that all of the inclusions we describe between these classes of maps can be strict. 相似文献
9.
Ultrasound has been recognized as an exciting tool to enhance the therapeutic efficacy in tumor chemotherapy owing to the triggered drug release, facilitated intracellular drug delivery, and improved spatial precision. Aiming for a precise localized drug delivery, novel dendritic polyurethane-based prodrug (DOX-DPU-PEG) was fabricated with a drug content of 18.9% here by conjugating DOX onto the end groups of the functionalized dendritic polyurethane via acid-labile imine bonds. It could easily form unimolecular micelles around 38 nm. Compared with the non-covalently drug-loaded unimolecular micelles (DOX@Ph-DPU-PEG), they showed excellent pH/ultrasound dual-triggered drug release performance, with drug leakage of only 4% at pH 7.4, but cumulative release of 14% and 88% at pH 5.0 without and with ultrasound, respectively. The ultrasound responsiveness was attributed to the unique strawberry-shaped topological structure of the DOX-DPU-PEG, in which DOX was embedded in the skin layer of the hydrophobic DPU cores. With ultrasound, the DOX-DPU-PEG unimolecular micelles possessed enhanced tumor growth inhibition than free DOX but showed no obvious cytotoxicity on the tumor cells without ultrasound. Such feature makes them promising potential for precise localized drug delivery. 相似文献
10.