Theoretical studies on the reaction path and dynamics of the reaction CH_3+H_2O→CH_4+OH

The reaction path, the dynamical properties along the reaction path and CVT rate constants are computed by the ab initio MO method, the reaction path Hamiltonian theory and the variational transition state theory. The results show that the effect of the electron correlation energy on activation barrier is large, the recrossing and tunneling effects exist in the reaction.     

三芳基膦配体的合成研究

从间溴苯酚出发, 利用新的合成方法经五步反应合成了一系列具有不同烷氧基的芳基膦配体. 改进后的方法可方便地通用于在苯环上具有各种不同基团基的膦配体衍生物的合成, 且有原料易得、操作简单、产率较高的优点.     

Advanced Current Collectors for Alkali Metal Anodes

High-energy-density batteries are in urgent need to solve the ever-increasing energy storage demand for portable electronic devices, electric vehicles, and renewable solar and wind energy systems. Alkali metals, typically lithium(Li), sodium(Na) and potassium(K), are considered as the promising anode materials owing to their low electrochemical potential, low density, and high theoretical gravimetric capacities. However, the problem of dendrite growth of alkali metals during their plating/stripping process will lead to low Coulombic efficiencies, a short lifespan and huge volume expansion, eventually hindering their practical commercialization. To resolve this issue, a very effective approach is engineering the anodes on structured current collectors. This review summarizes the development of the alkali metal batteries and discusses the recent advances in rational design of anode current collectors. First, the challenges and strategies of suppressing alkali-metal dendrite growth are presented. Then the special attention is paid to the novel current collector design for dendrite-free alkali metal anodes. Finally, we give conclusions and perspective on the current challenges and future research directions toward advanced anode current collectors for alkali metal batteries.     

A Novel, Simple and Efficient Synthesis of Ferrocenyl Enones and Alkynols

Propargylic alcohols are versatile precursors to many organic molecules including natural products and pharmaceutical compounds.[1] In our continuing interest in the development of practical methods for synthesis of ferrocene derivatives, we decided to investigate the efficiencies of ferrocenylacetylene addition to aromatic aldehydes under t-BuOKcatalyzed condition.[2] Interestingly, we found that the usually reliable coupling reaction between terminal alkyne of type 1 and aromatic aldehydes of type 2 does not furnish the expected propargylic alcohols, but that the isomeric aryl enones 3are found in high yield and very short reaction time (10～20 min). This provided a promising protocol for preparation of ferrocenyl chalcones in a practical, economical and mild sense compared with the traditional method. To the best of our knowledge, this unusual reaction was first observed for the addition of ferrocenylacetylene to aldehyde in a base-catalyzed manner (Eq. 1).     

蝙蝠喉部发声组织建模及发声机理*

建立蝙蝠发声组织模型对超声机理研究及在智能设备的应用具有重要意义。根据蝙蝠喉部发声组织结构特点,通过有限元方法构建了蝙蝠的3种不同发声组织模型,分析了尺寸、材料力学参数、组织结构和张力4个因素对发声组织特征频率的影响。结果表明,如果用人类声带,按比例缩小构建蝙蝠喉部组织模型,蝙蝠无法发出超声波。构建组织结构含甲状软骨和声带的半鼓状模型和只含声带的条状模型,两种模型的特征频率相近且在合理的参数域内均无法达到超声范围。而含膜条状模型的特征频率可以通过张力进行超声频率的调节,这与文献的实验结果一致。因此,可基于含膜条状模型对蝙蝠喉管发声组织进行建模及其发声机理研究。     

A DIFFUSIVE SVEIR EPIDEMIC MODEL WITH TIME DELAY AND GENERAL INCIDENCE

In this paper,we consider a delayed diffusive SVEIR model with general inci-dence.We first establish the threshold dynamics of this model.Using a Nonstandard Fi...     

低温等离子体数值模拟方法的分析比较

分析比较了低温等离子体模拟中采用的流体模型、粒子模型和混合模拟方法及在放电特性分析中采用的电路模拟方法。给出了每种方法的基本原理,探讨了它们的适应性。利用粒子模型对外磁镜场作用下四阳极装置辉光放电所产生等离子体进行了模拟,分析了磁场对电子密度径向分布的影响。     

Pressure-Dependent Base-Wavefunction Admixture and Lifetime of R1 State of La3Lu2Ga3O12:Cr3+

As a key factor leading to the pressure-dependent R₁-line-shift reversal and R₁-state lifetime, at 10 K, the pressure-dependent variation of mixing-degree of |t₂²(³T₁)e⁴T₂〉 and |t₂³² E〉base-wavefunctions in the wavefunction of R₁ state of LLGG:Cr³⁺ has been calculated and analyzed. From this, the physical origin of the pressure-dependent R₁-line-shift reversal has been revealed. Furthermore, by using the pressure-dependent values of the sum of all square mixing-coefficients of |t₂²(³T₁)e⁴T₂〉in the wavefunction of R₁ state, the lifetimes of R₁ state of LLGG:Cr³⁺ at various pressures have been calculated, which are in good agreement with observed results. The quantum anticrossing effect between t₂³²E and t₂²(³T₁)e⁴T₂ levels due to both spin-orbital interaction and electron-phonon interaction is remarkable, which is related to the admixture of |t₂²(³T₁)e⁴T₂〉and |t₂³² E〉as well as the low-high crystal-field transition.