Theory of modified thermally stimulated current and direct determination of trap level distribution

In order to investigate the trap level distribution in polymer films, a new method is proposed based on modified thermally stimulated current (TSC) theory and numerical calculation of the TSC measurement. In this method, a new function is defined to weight the contribution of every trap level to the external current. The demarcation energy is used to study the trap emptying process. The modified TSC theory shows that only the electrons with trap levels very close to the demarcation energy can significantly contribute to the external circuit at any instant temperature. Based on this method, the trap level distribution of the DuPont original polyimide film 100HN and nanocomposite polyimide film 100CR are investigated as an application example. The effectiveness of the method is confirmed by the experiments. The experimental results show that the trap level density in the 100CR PI films is about six times larger than that in the 100HN PI films through the investigated trap level ranges 06–1.3 eV. The increased traps in 100CR should be introduced by nanofillers, probably come from the interfaces formed between nanofillers and the polymer matrix.     

Status of uncertainty assessment in k 0-NAA measurement: anything still missing?

Several approaches to quantifying measurement uncertainty in k ₀-based neutron activation analysis (k ₀-NAA) are reviewed, comprising the original approach, the spreadsheet approach, the dedicated computer program involving analytical calculations and the two k ₀-NAA programs available on the market. Two imperfectness in the dedicated programs are identified, their impact assessed and possible improvements presented for a concrete experimental situation. The status of uncertainty assessment in k ₀-NAA is discussed and steps for improvement are recommended. It is concluded that the present magnitude of measurement uncertainty should further be improved by making additional efforts in reducing uncertainties of the relevant nuclear constants used.     

1,5-二取代六氢三嗪-2-N-硝基亚胺的合成和杀虫活性的测定

以S-甲基-N-硝基异硫脲、取代苄胺为原料,依次经过亲核取代反应,Mannich反应合成了12个未见文献报道的1,5-二取代六氢三嗪-2-N-硝基亚胺(2a～21),结构经1H NMR,IR和元素分析确证.初步的杀虫活性测试表明,该类化合物在500mg/L时对稻飞虱具有较好的杀虫活性.     

一种薄板弯曲问题的四边形位移单元

本文基于修正势能泛函,引入广义协调的概念,导出了一种具有12个自由度的薄板弯曲四边形位移单元LGC—Q12,这种单元协调性好,列式简单,计算精度高。并且能近似地通过分片检验。     

Coupled Groundwater Flow and Transport in Porous Media. A Conservative or Non-conservative Form?

A new formulation for the modeling of density coupled flow and transport in porous media is presented. This formulation is based on the development of the mass balance equation by using the conservative form. The system of equations obtained by coupling the flow and transport equations using a state equation is solved by a combination of the mixed hybrid finite element method (MHFEM) and the discontinuous finite element method (DFEM). The former is applied in order to solve the flow equation and the dispersive part of the transport equation, whilst the latter is used to solve the advective part of the transport equation. Although the advantages of the MHFEM are known (efficiency calculation of velocity field and continuity of fluxes from one element to an adjacent one), its application in a classical development form (volumetric fluxes as unknowns) leads to the non-conservative version of the mass balance equation. The associated matrix of the system of equations obtained by hybridization is positive definite but non-symmetrical. By using a new approach (mass fluxes as unknowns) the conservative form of the continuity equation is preserved and the associated matrix of the system of equations obtained by hybridization becomes symmetrical. When applied to Elder's problem involving a strong density contrast, this new approach, with a lower calculation cost, leads to similar or identical results to those found in the specialized literature. The comparison between the conservative and non-conservative formulations solved with the same MHFEM and DFEM combination emphasizes the rigor and the pertinence of this new approach. Furthermore, we show the existence of a limit refinement defining the stability of the numerical solution for Elder's problem.     

Transport with a Very Low Density Contrast in Hele–Shaw Cell and Porous Medium: Evolution of the Mixing Zone

The optimal concentration of a blue dye solution with 'tracer' properties, enabling a pollutant to be marked was determined by the use of numerical, theoretical and experimental approaches. Experimental investigations were performed on a transparent Hele–Shaw cell and the concentration distribution was analyzed using an optical technique based on dye light absorption properties. The injected optimal concentration was established thanks to a theoretical and experimental study carried out on the output signal dynamics. Using the same experimental conditions, numerical simulations were performed. The very good agreement between the data (experimental and numerical) clarified that: (i) the choice of the blue dye optimal concentration was valid and (ii) the concentration-dependent density should not be neglected in flow and transport equations even if it concerns a so-called 'tracer'. Following this remark, a theoretical aspect was developed in order to determine the analogous conditions between a Hele–Shaw cell and a porous medium for the variable density transport phenomenon. The structure of the concentration-dependent dispersion tensor used in the numerical code was obtained by homogenizing the Stokes flow of a bi-component mixture. The numerical results show that, as long as the tracer density does not exceed a certain value, it is not necessary to take into account a density contrast in terms of the dispersion tensor. The classical form of the Taylor dispersion tensor can be used successfully.     

石墨烯纳米带电极区N掺杂电子输运性质研究

运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义.     

Syntheses, structures and magnetic properties of three Co(II) coordination architectures based on a flexible multidentate carboxylate ligand and different N-donor ligands

Three new cobalt complexes, {[Co₅(tci)₂(bimb)₃(µ₃-O)₂(H₂O)₂]·3DMF·4H₂O} _n (1), {[Co₃(tci)₂(bib)]·2DMF·2H₂O} _n (2) and {[Co(Htci)(bpea)_0.5]·H₂O} _n (3) (H₃tci = tris(2-carboxyethyl)isocyanurate, bimb = 4,4′-bis(imidazol-1-yl)biphenyl, bib = 1,4-bis(imidazol-1-yl)benzene, bpea = 1,2-bis(4-pyridyl)ethane, DMF = N,N′-dimethylformamide), have been successfully synthesized through the assembly of Co(II) ions, H₃tci and different N-donor ligands, respectively. All complexes were structurally characterized by single crystal X-ray diffraction, elemental analyses, IR spectra, thermogravimetric (TG) analyses and X-ray powder diffraction (XRPD). Complex 1 exhibits a 3D three-fold parallel interpenetrated 3D → 3D structure with (6⁵·8) CdSO₄ topology. Complex 2 is built from [Co₃(µ₂-O_carboxyl)₂(CO₂)₄] clusters and linear bib ligands, displaying a two-fold parallel interpenetrated (3,8)-connected (4³)₂(4⁶·6¹⁸·8⁴) topology, while complex 3 is a 3D pillar-layered structure involving an infinite -Co-(µ₂-Ocarboxyl)(CO₂)-Co-chain. The diverse structures of the three complexes indicate that the skeletons of different N-donor ligands play an important role in the assembly of such different frameworks. In addition, magnetic investigation indicates that besides spin-orbit coupling of Co(II) ions, there exist antiferromagnetic exchange interactions in Co₅ and Co₃ clusters of 1 and 2, respectively.     

Chemomics and drug innovation

Chemomics is an interdisciplinary study using approaches from chemoinformatics,bioinformatics,synthetic chemistry,and other related disciplines.Biological systems make natural products from endogenous small molecules (natural product building blocks) through a sequence of enzyme catalytic reactions.For each reaction,the natural product building blocks may contribute a group of atoms to the target natural product.We describe this group of atoms as a chemoyl.A chemome is the complete set of chemoyls in an organism.Chemomics studies chemomes and the principles of natural product syntheses and evolutions.Driven by survival and reproductive demands,biological systems have developed effective protocols to synthesize natural products in order to respond to environmental changes;this results in biological and chemical diversity.In recent years,it has been realized that one of the bottlenecks in drug discovery is the lack of chemical resources for drug screening.Chemomics may solve this problem by revealing the rules governing the creation of chemical diversity in biological systems,and by developing biomimetic synthesis approaches to make quasi natural product libraries for drug screening.This treatise introduces chemomics and outlines its contents and potential applications in the fields of drug innovation.