单原子Al修饰空位缺陷V2C（MXene）对H2气体表面吸附的第一性原理研究

基于第一性原理计算方法,对含空位缺陷的V₂C(MXene)在不同位点修饰单原子Al的相关性能进行系统研究.研究表明,几何优化后得到含空位缺陷的V₂C稳定结构表面能为-3075.53 J/m²,单原子Al修饰本征V₂C单原子的吸附能为1.5511eV、单原子Al修饰空位缺陷V₂C的吸附能为-2.0763 eV,这表明含空位缺陷的V₂C,由于单原子Al的修饰可以明显改善晶体结构稳定性.进一步从态密度、分波态密度、吸氢能力研究发现,各体系态密度和分波态密度均出现分波越过费米能级的现象,表现出较强的金属性;V₂C吸附H₂气体分子吸附能为-7.5867 eV,而空位缺陷V₂C和单原子Al修饰空位缺陷V₂C两个体系对H₂气体分子的吸附能仅为-0.9851 eV、-2.7130 eV,均未能进一步改善V₂C对H₂气体分...     

A novel dendritic anion conductor: quaternary ammonium salt of poly(amidoamine) (PAMAM)

The quaternary ammonium salts of dendritic poly(amidoamine) generations 2 and 3 are prepared by methylation and quaternization with methyl iodide. The obtained dendritic anion conductors exhibit a conductivity of 10^–5–10^–6 S·cm^–1 at ambient temperature. The plots of conductivity vs. temperature are curves with the lowest point around 58°C, which appear to exhibit a substantially different conductive law compared with ordinary linear or comb-like polyelectrolytes.     

Diallyl Trisulfide,the Antifungal Component of Garlic Essential Oil and the Bioactivity of Its Nanoemulsions Formed by Spontaneous Emulsification

The aim of this study was to evaluate the chemical compounds of garlic essential oil (EO), and determine the antifungal efficacy of garlic EO and its major components, diallyl trisulfide and its nanoemulsions against wood-rotting fungi, Trametes hirsuta and Laetiporus sulphureus. GC-MS analysis revealed that the major constituents of garlic EO were diallyl trisulfide (39.79%), diallyl disulfide (32.91%), and diallyl sulfide (7.02%). In antifungal activity, the IC₅₀ value of garlic EO against T. hirsuta and L. sulphureus were 137.3 and 44.6 μg/mL, respectively. Results from the antifungal tests demonstrated that the three major constituents were shown to have good antifungal activity, in which, diallyl trisulfide was the most effective against T. hirsuta and L. sulphureus, with the IC₅₀ values of 56.1 and 31.6 μg/mL, respectively. The diallyl trisulfide nanoemulsions showed high antifungal efficacy against the examined wood-rotting fungi, and as the amount of diallyl trisulfide in the lipid phase increases, the antifungal efficacy of the nanoemulsions increases. These results showed that the nanoemulsions and normal emulsion of diallyl trisulfide have potential to develop into a natural wood preservative.     

Bio‐orthogonal AIE Dots Based on Polyyne‐Bridged Red‐emissive AIEgen for Tumor Metabolic Labeling and Targeted Imaging

In this work, we aim to develop cancer cell‐targeting AIE dots based on a polyyne‐bridged red‐emissive AIEgen, 2TPE‐4E, through the combination of metabolic engineering and bio‐orthogonal reactions. Azide groups on a tumor were efficiently produced by intravenous injection of Ac4ManNAz and glycol‐metabolic engineering. These bio‐orthogonal azide groups could facilitate the specific targeting of DBCO‐AIE dots to the tumor cells undergoing metal‐free click reaction in vivo. The efficiency of this targeting strategy could be further improved with the development of new bio‐orthogonal chemical groups with higher reactivity and a large amount of AIEgens could be delivered to the tumor for diagnosis.     

Nanoscale C‐Rich SixC1−x Bus/Ring Waveguide Based Cross‐Wavelength Data Converter

The carbon‐rich silicon carbide (C‐rich Si_xC_1?x) micro‐ring channel waveguide with asymmetric core aspect is demonstrated for all‐optical cross‐wavelength pulsed return‐to‐zero on‐off keying (PRZ‐OOK) data conversion. Enhanced nonlinear optical Kerr switching enables 12‐Gbit per second data processing with optimized modulation depth. The inverse tapered waveguide at end‐face further enlarges the edge‐coupling efficiency, and the asymmetric channel waveguide distinguishes the polarization modes. To prevent data shape distortion, the bus/ring gap spacing is adjusted to control the quality factor (Q‐factor) of the micro‐ring. Designing the waveguide cross section at 500 × 350 nm² provides the C‐rich Si_xC_1?x channel waveguide to induce strong transverse electric mode (TE‐mode) confinement with a large Kerr nonlinearity of 2.44 × 10^?12 cm² W^?1. Owing to the trade‐off between the Q‐factor and the on/off extinction ratio, the optimized bus/ring gap spacing of 1400 nm is selected to provide a coupling ratio at 5–6% for compromising the modulation depth and the switching throughput. Such a C‐rich Si_xC_1?x micro‐ring with asymmetric channel waveguide greatly enhances the cross‐wavelength data conversion efficiency to favor its on‐chip all‐optical data processing applications for future optoelectronic interconnect circuits.     

Fe,Co,Ni掺杂石墨烯表面吸附C_2H_4的第一性原理研究

基于密度泛函理论(DFT)的广义梯度近似(GGA),本文对本征石墨烯以及掺杂Fe,Co,Ni石墨烯的几何结构和电子性质进行了优化计算,并计算了C_2H_4在本征石墨烯以及掺杂石墨烯表面的吸附过程,讨论了体系的吸附能、稳定性、DOS及掺杂对键长的影响.结果表明C_2H_4在本征石墨烯B位的吸附和掺杂石墨烯的吸附为化学吸附,在本征石墨烯T和H位的吸附为物理吸附;掺杂后石墨烯的比表面积增大,与本征石墨烯相比,掺杂使费米能级附近的态密度积分显著提高,表明掺杂石墨烯的电导性会发生变化,从而影响对C_2H_4的气敏度..C_2H_4在Fe、Co、Ni分别掺石墨烯的最佳吸附位为T位、H位和B位;掺杂Fe,Ni后体系的吸附能力显著提高,且掺杂Ni时体系的吸附能力最好.     

A coupled-channel lattice study of the resonance-like structure Zc(3900)

In this exploratory study, near-threshold scattering of D and \begin{document}$\bar{D}^*$\end{document} meson is investigated using lattice QCD with \begin{document}$N_f=2+1+1$\end{document} twisted mass fermion configurations. The calculation is performed in the coupled-channel Lüscher finite-size formalism. The study focuses on the channel with \begin{document}$I^G(J^{PC})=1^+(1^{+-})$\end{document} where the resonance-like structure \begin{document}$Z_c(3900)$\end{document} was discovered. We first identify the two most relevant channels and the lattice study is performed in the two-channel scattering model. Combined with the two-channel Ross-Shaw theory, scattering parameters are extracted from the energy levels by solving the generalized eigenvalue problem. Our results for the scattering length parameters suggest that for the particular lattice parameters that we studied, the best fit parameters do not correspond to the peak in the elastic scattering cross-section near the threshold. Furthermore, in the zero-range Ross-Shaw theory, the scenario of a narrow resonance close to the threshold is disfavored beyond the 3\begin{document}$\sigma$\end{document} level.     

含时滞反馈与涨落质量的记忆阻尼系统的随机共振

针对具有记忆效应的欠阻尼系统, 存在时滞反馈与涨落质量, 本文主要研究了其输出稳态响应振幅的随机共振效应. 首先通过引入新变量和运用小时滞近似展开理论, 将具有非马尔科夫特性的原系统转化为等价的两维马尔科夫线性系统, 再利用Shapiro-Loginov公式和Laplace变换获得了系统响应的一阶稳态矩和稳态响应振幅的解析表达式. 结果表明: 当系统参数满足Routh-Hurwitz稳定条件时, 稳态响应振幅随质量涨落噪声强度、周期驱动信号频率以及时滞的变化均存在随机共振现象, 其中随机多共振现象也被观察到. 在适当范围内, 通过控制时滞反馈, 系统的随机共振效应随着时滞的增大而增强, 而较长的记忆时间及增大阻尼参数均对共振行为呈现抑制作用.有效调控时滞反馈与记忆效应的变化关系将有助于增强系统对周期驱动信号的响应强度. 最后, 通过数值模拟计算验证了理论结果的有效性.      

On hydrodynamic phase field models for binary fluid mixtures

Two classes of thermodynamically consistent hydrodynamic phase field models have been developed for binary fluid mixtures of incompressible viscous fluids of possibly different densities and viscosities. One is quasi-incompressible, while the other is incompressible. For the same binary fluid mixture of two incompressible viscous fluid components, which one is more appropriate? To answer this question, we conduct a comparative study in this paper. First, we visit their derivation, conservation and energy dissipation properties and show that the quasi-incompressible model conserves both mass and linear momentum, while the incompressible one does not. We then show that the quasi-incompressible model is sensitive to the density deviation of the fluid components, while the incompressible model is not in a linear stability analysis. Second, we conduct a numerical investigation on coarsening or coalescent dynamics of protuberances using the two models. We find that they can predict quite different transient dynamics depending on the initial conditions and the density difference although they predict essentially the same quasi-steady results in some cases. This study thus cast a doubt on the applicability of the incompressible model to describe dynamics of binary mixtures of two incompressible viscous fluids especially when the two fluid components have a large density deviation.     

光合释氧机理的ABEEM/MM/MD和BS-DFT理论研究

建立了S₂态光合释氧络合物（OEC）的原子-键电负性均衡模型（ABEEMσπ）的电荷参数,并使用ABEEM/MM/MD可极化力场的分子动力学模拟和对称性破损的DFT研究了光合作用制造氧气的微观机制.HF/STO-3G（采用此基组的原因请见引用文献）水平下的电荷拟合结果证明了ABEEMσπ模型计算电荷分布的合理性和高效性.MD模拟显示,S₂态Mn₄CaO₅的双向异构化过程伴随Ca上的水分子W3转移至Mn1（III）/Mn4（III）,它很可能作为底物水之一,与O5在S₄态结合产生O₂.基于此,考察了全自旋态下两种异构体形式中O－O键形成的自由基耦合机理.BS-DFT计算结果表明,开立方结构的释氧活性大大优于闭立方结构,金属锰和氧自由基的自旋耦合方式也是反应性的决定性因素,同时,OEC的结构灵活性对于S态循环和光合水分解至关重要.