MgSiO3状态方程的分子动力学模拟

The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively.     

Structural Entropy of the Stochastic Block Models

With the rapid expansion of graphs and networks and the growing magnitude of data from all areas of science, effective treatment and compression schemes of context-dependent data is extremely desirable. A particularly interesting direction is to compress the data while keeping the “structural information” only and ignoring the concrete labelings. Under this direction, Choi and Szpankowski introduced the structures (unlabeled graphs) which allowed them to compute the structural entropy of the Erdős–Rényi random graph model. Moreover, they also provided an asymptotically optimal compression algorithm that (asymptotically) achieves this entropy limit and runs in expectation in linear time. In this paper, we consider the stochastic block models with an arbitrary number of parts. Indeed, we define a partitioned structural entropy for stochastic block models, which generalizes the structural entropy for unlabeled graphs and encodes the partition information as well. We then compute the partitioned structural entropy of the stochastic block models, and provide a compression scheme that asymptotically achieves this entropy limit.     

钙钛矿组分和结构设计及其发光二极管器件性能研究进展

有机-无机杂化钙钛矿发光二极管(LED)的性能在短短几年时间内飞速提升,近红外光器件的效率己达21.6％,绿光器件效率也达到20.3％,达到可以和商业化的有机发光二极管媲美的水平;即使是稍有逊色的稳定性方面也有很大进展,报道的最长器件半衰期已达到250 h.器件性能的飞速提升得益于钙钛矿本身优异的光电性质,而且通过丰富...     

Authorware在有机化学实验教学中的应用

探讨了以Authorware为开发平台进行有机化学实验教学课件开发的可行性和优势。综合运用ChemSketch、Flash MX等多种开发制作工具,配合动画、数字视频、语音等多种媒体形式,制作了有机化学实验基本操作的教学课件,并对其特点进行了论述。     

正整数的一类三分拆的应用

利用正整数n的一类特殊的3分拆n=n1+n2+n3,n1>n2>n3≥1,且n2+n3>n1的Ferrers图将不定方程4x1+3x2+2x3=n(n≥9)的正整数解与这种分拆联系起来,从而得到了该不定方程的正整数解数公式;同时也给出了正整数n的一类4分拆的计数公式.此外,还给出了周长为n的整边三角形的计数公式的一个简单证明.     

Polymyxin B Combined with Minocycline: A Potentially Effective Combination against blaOXA-23-harboring CRAB in In Vitro PK/PD Model

Polymyxin-based combination therapy is commonly used to treat carbapenem-resistant Acinetobacter baumannii (CRAB) infections. In the present study, the bactericidal effect of polymyxin B and minocycline combination was tested in three CRAB strains containing bla_OXA-23 by the checkerboard assay and in vitro dynamic pharmacokinetics/pharmacodynamics (PK/PD) model. The combination showed synergistic or partial synergistic effect (fractional inhibitory concentration index ≤0.56) on the tested strains in checkboard assays. The antibacterial activity was enhanced in the combination group compared with either monotherapy in in vitro PK/PD model. The combination regimen (simultaneous infusion of 0.75 mg/kg polymyxin B and 100 mg minocycline via 2 h infusion) reduced bacterial colony counts by 0.9–3.5 log₁₀ colony forming units per milliliter (CFU/mL) compared with either drug alone at 24 h. In conclusion, 0.75 mg/kg polymyxin B combined with 100 mg minocycline via 2 h infusion could be a promising treatment option for CRAB bloodstream infections.     

Dimerization of Acetylene to Monovinylacetylene (MVA) by Bimetallic Zr/Cu Catalyst in Nieuwland Catalytic System

Nieuwland catalyst is a key step in the dimerization of acetylene. Various zirconium metal additives incorporating Nieuwland catalysts were prepared, and their catalytic performances were assessed in acetylene dimerization. Different characterization techniques (i.e., thermogravimetric analysis, temperature-programmed reduction, X-ray diffraction, X-ray photoelectron spectroscopy, hydrogen ion concentration measurement and transmission electron microscopy) were employed in this study. The best catalytic performance was obtained over zirconium-acetylacetonate-incorporated Nieuwland catalysts, with an acetylene conversion of 53.3% and a monovinylacetylene selectivity of 87.4%. Based on these results, the zirconium acetylacetonate additive could reduce the types of transition state complexes, and it could also change the morphology of the catalyst. In addition, the additives could significantly inhibit the occurrence of trimerization products and polymers. Hence, the conversion of acetylene, monovinylacetylene selectivity, and stability of the Nieuwland catalysts were enhanced.     

Unraveling the reactivity of a cationic iminoborane: avenues to unusual boron cations

A cationic terminal iminoborane [Mes*N B ← IPr₂Me₂][AlBr₄] (3⁺[AlBr₄]⁻) (Mes* = 2,4,6-tri-tert-butylphenyl and IPr₂Me₂ = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) has been synthesized and characterized. The employment of an aryl group and N-heterocyclic carbene (NHC) ligand enables 3⁺[AlBr₄]⁻ to exhibit both B-centered Lewis acidity and BN multiple bond reactivities, thus allowing for the construction of tri-coordinate boron cations 5⁺–12⁺. More importantly, initial reactions involving coordination, addition, and [2 + 3] cycloadditions have been observed for the cationic iminoborane, demonstrating the potential to build numerous organoboron species via several synthetic routes.

An NHC-stabilized aryliminoboryl cation exhibits both boron-centered Lewis acidity and multiple bond reactivity and could be utilized as an effective synthon for unusual cationic boron species.     

p型G aSb窗口层在热光伏电池中的应用研究

为了提高GaSb热光伏电池的转换效率,在电池结构中引入p+-GaSb窗口层,研究了生长基底、衬底温度和反应物源温度对p+-GaSb薄膜性能的影响,并优化了电池结构中p+-GaSb窗口层的厚度和掺杂浓度.实验结果表明,生长基底和温度等制备参数影响着p+-GaSb薄膜的结构特性和电学特性,而且,较薄的高掺杂p+-GaSb层有利于提高电池性能.通过测试和仿真,热光伏电池的转换效率达到9.49;(AM1.5测试)和20.34;(AFORS-HET仿真).     

Controllable soliton transition and interaction in nonlocal nonlinear media

Nonlinear Dynamics - Two kinds of controllable evolutions of optical solitons are predicted in nonlocal nonlinear media by gradually tuning the characteristic length of response function. On the...