The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)

Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene(PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes(e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal.     

锰氧化物中氧空位的构建及其催化氧化苯系物作用机制研究进展

作为一种过渡金属氧化物,锰氧化物以其多晶型、储/释氧能力强、蕴含丰富氧物种、结构缺陷可控等优点被广泛应用于苯系物的热催化氧化。其中,具有众多特性的氧空位能有效促进苯系物的完全催化氧化,因而成为各界研究的焦点。我们综述了常见的氧空位构建方法及表征技术,并总结了在苯系物催化氧化过程中,锰氧化物中氧空位的几种重要作用机制对催化活性和抗水性能的积极影响。最后文章对氧空位构建新方法、形成机理、具体过程及其在锰氧化物热催化氧化苯系物领域中的应用进行了总结和展望。     

Efficient cross polarization with simultaneous adiabatic frequency sweep on the source and target channels

In this work, we propose a new and efficient heteronuclear cross polarization scheme, in which adiabatic frequency sweeps from far off-resonance toward on-resonance are applied simultaneously on both the source and target spins. This technique, which we call as Simultaneous ADIabatic Spin-locking Cross Polarization (SADIS CP), is capable of efficiently locking both the source and target spins with moderate power even in the presence of large spectral distribution and fast relaxation. It is shown that by keeping the time-dependent Hartmann-Hahn mismatch minimal throughout the mixing period, polarization transfer can be accelerated. Experiments are demonstrated in a powder sample of L-alanine.     

双功能改性的T型分子筛膜用于有机溶剂脱水

将3-氨丙基三乙氧基硅烷（APTES）引入到T型分子筛膜表面,用以修饰多晶膜合成过程中产生的缺陷。X射线衍射、场发射扫描电子显微镜、X射线光电子能谱和FT-IR等方法的表征结果显示,APTES通过“键合”的形式被成功地修饰到膜表面上。APTES层起到2个作用：一是提高膜的亲水性;二是减少膜层的缺陷。将修饰后的膜应用在348 K、90%的异丙醇水溶液的脱水时,该膜表现出比较高的分离因子和通量。该方法重复性良好,5个修饰后的膜样品的选择性平均增加了大约8倍（从359±23增加到2 934±183）,而渗透通量仅仅从（3.52±0.10） kg·m^-2·h^-1降低到（3.06±0.14） kg·m^-2·h^-1（减少13.07%）。在363 K下,修饰的膜经过100 h的连续测试,膜渗透测得的水含量均可达到99.50%以上,表明修饰后的膜性能较稳定。     

Effect of nanocrystallinity on lattice dynamics in Bi2Te3 based thermoelectrics

The lattice dynamics in as‐cast and nanocrystalline thermoelectric Bi₂Te₃ based p‐type and n‐type material were investigated using inelastic neutron scattering. Generalized densities of phonon states show substantial agreement between the lattice dynamics in as‐cast samples and previous studies. The lattice dynamics in the nanocrystalline materials differ significantly from its as‐cast counterparts in the acoustic phonon regime. In nanocrystalline p‐type and n‐type compounds, the average acoustic phonon group velocity was found to be reduced to 80(5)% and 95(2)% of the value in as‐cast material. It is argued that point‐defect and strain contrast scattering may play an important role for the understanding of lattice thermal conductivity in (nanocrystalline) Bi₂Te₃ based thermoelectrics beside the observed decrease of sound velocity. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Accelerated formation of the boron–oxygen complex in p‐type Czochralski silicon

This Letter reports on the acceleration of the rate of formation of the boron–oxygen defect in p‐type Czochralski silicon with illumination intensities in excess of 2.1 × 10¹⁷ photons/cm²/s. It is observed that increased light intensities greatly enhance the rate of defect formation, without increasing the saturation concentration of the defect. These results suggest a dependence of the defect formation rate upon the total majority carrier concentration. Finally, a method using temperatures up to 475 K and an illumination intensity of 1.68 × 10¹⁹ photons/cm²/s is shown to result in near‐complete defect formation within seconds. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Role of nickel and manganese in recovery of resistivity in iron-based alloys after low-temperature proton irradiation

This study investigates the recovery of electric resistivity in pure iron, Fe–0.6Ni and Fe–1.5Mn as related to isochronal annealing following 1 MeV proton irradiation at lower temperature than 70 K, focusing on the relationship between solute atoms and irradiation defects. Both nickel and manganese prevent stage I_D recovery, which corresponds to correlated recombination. Stage II recovery is also changed by the addition of a solute, which corresponds to the migration of small interstitial clusters. In both pure iron and Fe–0.6Ni, no evident difference was observed in the stage III region, which corresponds to the migration of vacancies. In contrast, two substages appeared in the Fe–1.5Mn at a higher temperature than stage III_B appeared in pure iron. These substages are considered to represent the release of irradiation-induced defects, which was trapped by manganese.