Effect of pressure on the vibrational structure of insensitive energetic material 5-nitro-2,4-dihydro-1,2,4-triazole-3-one

The Raman spectra of alpha form 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (alpha-NTO, space group P) were measured in a high-pressure vessel diamond anvil cell (DAC). The pressure was increased to 27.6 GPa. In general, Raman bands show a blue shift because of the nature of the molecule packing as a high-pressure effect, but some particular bands exhibited a red shift, disappearance, split, or slight shifting in our experiments. Those red-shifting bands concerning hydrogen bonds, i.e., carbonyl and amino groups, are likely to work as a stabilizer against stimuli to the molecule or crystal. This stabilizing nature might characterize the insensitivity of NTO. Molecular dynamic (MD) calculations were performed to reveal the high-pressure effect of the alpha-NTO crystal. The coordinates of individual atoms in the crystal structure were obtained using X-ray diffraction analysis. The pressure dependence of the power spectra of the correlation functions of the C=O bond length in NTO was calculated. A unique high-pressure effect of the alpha-NTO crystal was found on the power spectra. The peak frequency in the power spectrum of the C=O stretching vibration exhibited a red shift with an increase in pressure to 10.0 GPa, while the peak intensity considerably decreased under the same pressure process, because this bond length increased with an increase in pressure to 10.0 GPa. At a pressure of >20.0 GPa, a blue shift appeared. These results of the MD calculations are in good agreement with our experimental data.     

Y2O2S∶Er3+，Yb3+的制备及Er3+离子在晶场中的能级分裂

采用沉淀法制备前驱体,通过不同温度合成了上转换发光材料Y2O2S∶Er3+,Yb3+,运用XRD,SEM和上转换发射光谱对其进行表征。结果表明,所合成的Y2O2S∶Er3+Yb3+属于六方晶系晶体,随着合成温度的升高,产物的粒径不断增大,上转换发射光强度逐渐增加。研究Y2O2S∶Er3+Yb3+的上转换发光过程,红光发射和绿光发射分别源于Er3+离子的4F9/2→4I15/2以及2H11/2→4I15/2,4S3/2→4I15/2能级跃迁。利用群论计算了晶场中Er3+离子的能级分裂数目。     

Synthesis and photovoltaic properties of thieno[3,4‐b]pyrazine or dithieno[3′,2′:3,4;2″,3″:5,6]benzo[1,2‐d]imidazole‐containing conjugated polymers

Novel conjugated polymers composed of benzo[1,2‐b:4,5‐b′]dithiophene and thieno[3,4‐b]pyrazine or dithieno[3′,2′:3,4;2″,3″:5,6]benzo[1,2‐d]imidazole units are synthesized by Stille polycondensation. The resulting polymers display a longer wavelength absorption and well‐defined redox activities. The effective intramolecular charge‐transfer and energy levels of all polymers are elucidated by computational calculations. Bulk‐heterojunction solar cells based on these polymers as p‐type semiconductors and [6,6]‐phenyl‐C₆₁‐butyric acid methyl ester (PC₆₁BM) as an n‐type semiconductor are fabricated, and their photovoltaic performances are for the first time evaluated. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 1067–1075     

一类含测度的非强制拟线性椭圆方程解的存在性和不存在性

本文主要研究如下含非线性梯度项的非强制拟线性椭圆方程\begin{equation*}\left \{\begin{array}{rl}-\text{div}(\frac{|\nabla u|^{p-2}\nabla u}{(1+|u|)^{\theta(p-1)}})+\frac{|u|^{p-2}u|\nabla u|^{p}}{(1+|u|)^{\theta p}}=\mu,~&x\in\Omega,\\ u=0,~&x\in\partial\Omega,\end{array}\right.\end{equation*} 弱解的存在性和不存在性, 其中$\Omega\subseteq\mathbb{R}^N(N\geq3)$ 是有界光滑区域, $1相似文献   

Improving continuity of Voronoi-based interpolation over Delaunay spheres

There are two types of the discontinuity of the original Voronoi-based interpolants: one appears on the data sites and the other on the Delaunay spheres. Some techniques are known for reducing the first type of the discontinuity, but not for the second type. This is mainly because the second type of the discontinuity comes from the coordinate systems used for the interpolants. This paper proposes a sequence of new coordinate systems, called the kth-order standard coordinates, for all nonnegative integers k, and shows that the interpolant generated by the kth-order standard coordinates have C^k continuity on the Delaunay spheres. The previously known Voronoi-based interpolants coincide with the cases k=0 and k=1. Hence, the standard coordinate systems constructed in this paper can reduce the second type of the discontinuity as much as we want. In addition, this paper derives a formula for the gradient of the standard coordinates.     

Measurement of the abrasion of radioactive teeth by dentifrices

The purpose of this study is to assess the dentifrice abrasivity of both commercially available products and test products. The assessment of abrasivity was carried out by the measurement of 32P released from tooth by using radioactive dentifrice abrasion (RDA) method. In dentine, RDA values, which show the polishing ability for dentine, were 65-100 with dentifrices with normal cleaning power and 106-182 with those with high cleaning power, respectively. On the other hand, REA values which show the polishing ability for enamel were 12-405 with both market products and test products. The difference of the REA values according to the dentifrices appears to be largely influenced by the difference of polishing agents of each dentifrice. It is concluded that RDA method is usefull for assessing of dentifrice abrasivity. However, particular attention should be given to the abrasion of dentine.     

Amphiphilic Organic–Inorganic Hybrid Zeotype Aluminosilicate like a Nanoporous Crystallized Langmuir–Blodgett Film

A new organic–inorganic hybrid zeotype compound with amphiphilic one‐dimensional nanopore and aluminosilicate composition was developed. The framework structure is composed of double aluminosilicate layers and 12‐ring nanopores; a hydrophilic layer pillared by Q² silicon atom species and a lipophilic layer pillared by phenylene groups are alternately stacked, and 12‐ring nanopores perpendicularly penetrate the layers. The framework topology looks similar to that of an AFI‐type zeolite but possesses a quasi‐multidimensional pore structure consisting of a 12‐ring channel and intersecting small pores equivalent to 8‐rings. The hybrid material with alternately laminated lipophilic and hydrophilic nanospaces can be assumed as a crystallized Langmuir–Blodgett film. It demonstrates microporous adsorption for both hydrophilic and lipophilic adsorptives, and its outer surface tightly adsorbs lysozyme whose molecular size is much larger than its micropore opening. Our results suggest the possibility of designing porous adsorbent with high amphipathicity.     

Reverse enantioselectivity in the lipase-catalyzed desymmetrization of prochiral 2-carbamoylmethyl-1,3-propanediol derivatives

Enantioselective acetylation of 2-carbamoylmethyl-1,3-propanediol derivatives was catalyzed effectively by lipase PS to give monoacetates with high enantioselectivity: The enantioselectivity depended on the 2-carbamoylmethyl groups. The reaction of N-monoalkylcarbamoylmethyl-1,3-propanediol afforded the monoacetate with the (S)-configuration, whereas N,N-dialkylcarbamoylmethyl-1,3-propanediol gave the monoacetate with the (R)-configuration.