Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

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.     

Pure annihilation decay of strange beauty meson into two charm heavy mesons

In this study, the heavy to heavy decay of \begin{document}$ B^0_s\rightarrow D^{*+}D^- $\end{document} is evaluated through the factorization approach by using the final state interaction as an effective correction. Under the factorization approach, this decay mode occurs only through the annihilation process, so a small amount is produced. Feynman's rules state that six meson pairs can be assumed for the intermediate states before the final meson pairs are produced. By taking into account the effects of twelve final state interaction diagrams in the calculations, a significant correction is obtained. These effects correct the value of the branching ratio obtained by the pure factorization approach from \begin{document}$ (2.41\pm1.37)\times10^{-5} $\end{document} to \begin{document}$ (8.27\pm2.23)\times10^{-5} $\end{document}. The value obtained for the branching ratio of the \begin{document}$ B^0_s\rightarrow D^{*+}D^- $\end{document} decay is consistent with the experimental results.     

广西经济增长、金融发展与城乡收入差距的实证研究

探讨了经济增长及金融发展与城乡收入差距之间互动影响,刻画了三者间的逻辑关系,并基于广西1990-2017年的统计数据,运用状态空间模型及卡尔曼滤波算法对三者间动态关系进行了实证分析.结果显示:经济增长对城乡收入差距呈现倒U型曲线形态,而金融发展则显示出具有不断缩小城乡收入差距的趋势.     

Renormalization group second‐order approximation for singularly perturbed nonlinear ordinary differential equations

We consider a 2 time scale nonlinear system of ordinary differential equations. The small parameter of the system is the ratio ϵ of the time scales. We search for an approximation involving only the slow time unknowns and valid uniformly for all times at order O(ϵ²). A classical approach to study these problems is Tikhonov's singular perturbation theorem. We develop an approach leading to a higher order approximation using the renormalization group (RG) method. We apply it in 2 steps. In the first step, we show that the RG method allows for approximation of the fast time variables by their RG expansion taken at the slow time unknowns. Next, we study the slow time equations, where the fast time unknowns are replaced by their RG expansion. This allows to rigorously show the second order uniform error estimate. Our result is a higher order extension of Hoppensteadt's work on the Tikhonov singular perturbation theorem for infinite times. The proposed procedure is suitable for problems from applications, and it is computationally less demanding than the classical Vasil'eva‐O'Malley expansion. We apply the developed method to a mathematical model of stem cell dynamics.     

Ground state solutions for Klein–Gordon–Maxwell system with steep potential well

In this paper, we study the following Klein–Gordon–Maxwell system $\left\{\begin{array}{c}-\Delta u+(\lambda a\left(x\right)+1)u-(2\omega +\varphi )\varphi u=f(x,u),\mathrm{in}{\mathbb{R}}^3,\hfill \\ -\Delta \varphi =-(\omega +\varphi )u^2,\mathrm{in}{\mathbb{R}}^3.\hfill \end{array}\right.$Using variational methods, we obtain the existence of ground state solutions under some appropriate assumptions on $a$ and $f$.     

Polymer nanoparticles with a sensitive CO2‐responsive hydrophilic/hydrophobic surface

Poly(methyl methacrylate) (PMMA) nanoparticles with a sensitive CO₂‐responsive hydrophilic/hydrophobic surface that confers controlled dispersion and aggregation in water were prepared by emulsion polymerization at 50 °C under CO₂ bubbling using amphiphilic diblock copolymers of 2‐dimethylaminoethyl methacrylate (DMAEMA) and N‐isopropyl acrylamide (NIPAAm) as an emulsifier. The amphiphilicity of the hydrophobic–hydrophilic diblock copolymer at 50 °C was triggered by CO₂ bubbling in water and enabled the copolymer to serve as an emulsifier. The resulting PMMA nanoparticles were spherical, approximately 100 nm in diameter and exhibited sensitive CO₂/N₂‐responsive dispersion/aggregation in water. Using copolymers with a longer PNIPAAm block length as an emulsifier resulted in smaller particles. A higher concentration of copolymer emulsifier led to particles with a stickier surface. Given its simple preparation and reversible CO₂‐triggered amphiphilic behavior, this newly developed block copolymer emulsifier offers a highly efficient route toward the fabrication of sensitive CO₂‐stimuli responsive polymeric nanoparticle dispersions. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 2149–2156     

Mildred Dresselhaus and Solid State Pedagogy at MIT

Mildred Dresselhaus is known for her influential research on the physics of carbon. Her wide‐ranging influence as a physics teacher, although well‐known to her students, has been less thoroughly examined. Exploring how Dresselhaus grew into her role teaching solid state physics at MIT reveals much about how that subfield evolved.     

Thermal Activation of CH4 and H2 as Mediated by the Ruthenium Oxide Cluster Ions [RuOx]+ (x=1–3): On the Influence of Oxidation States

Thermal gas-phase reactions of the ruthenium-oxide clusters [RuO_x]⁺ (x=1–3) with methane and dihydrogen have been explored by using FT-ICR mass spectrometry complemented by high-level quantum chemical calculations. For methane activation, as compared to the previously studied [RuO]⁺/CH₄ couple, the higher oxidized Ru systems give rise to completely different product distributions. [RuO₂]⁺ brings about the generations of [Ru,O,C,H₂]⁺/H₂O, [Ru,O,C]⁺/H₂/H₂O, and [Ru,O,H₂]⁺/CH₂O, whereas [RuO₃]⁺ exhibits a higher selectivity and efficiency in producing formaldehyde and syngas (CO+H₂). Regarding the reactions with H₂, as compared to CH₄, both [RuO]⁺ and [RuO₂]⁺ react similarly inefficiently with oxygen-atom transfer being the main reaction channel; in contrast, [RuO₃]⁺ is inert toward dihydrogen. Theoretical analysis reveals that the reduction of the metal center drives the overall oxidation of methane, whereas the back-bonding orbital interactions between the cluster ions and dihydrogen control the H−H bond activation. Furthermore, the reactivity patterns of [RuO_x]⁺ (x=1–3) with CH₄ and H₂ have been compared with the previously reported results of Group 8 analogues [OsO_x]⁺/CH₄/H₂ (x=1–3) and the [FeO]⁺/H₂ system. The electronic origins for their distinctly different reaction behaviors have been addressed.     

Nonmetal-to-metal transition in dense fluid helium

The nonmetal-to-metal transition in dense fluid helium is discussed, which has been, in analogy to metallization of hydrogen, predicted as first-order plasma phase transition using chemical models for the equation of state and plasma composition. However, recent ab initio simulations performed for dense fluid helium indicate that this transition is continuous in the considered regime, without a density jump and latent heat as characteristic of a first-order phase transition. Implications for some astrophysical plasmas are discussed.