H2S·HOH or H2O·HSH, which is more stable in the water-hydrogen sulfide complex?

High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) and the other with hydrogen sulfide as the proton donor (B). The results show that structure A is considerably more stable than B at the correlated level, which is in contrast with previous results obtained from Hartree-Fock calculations.     

Normalization and Fermi–Coulomb and Coulomb hole sum rules for approximate wave functions

For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

一个实用、高效网络攻防训练模拟系统的设计与实现

随着信息技术的发展,网络安全问题日益生要,它已经渗透到国家各个领域, 并在未来信息战中扮演不可替代的角色。网络攻防是信息战不可缺少的部分,为了提高安全管理人员的素质,需要构造一个融合安全理论、实践训练于一体的安全体系,因此我们提出了建立网络攻防训练模拟系统,主要由数据库子系统、网上理论学习及考试子系统、网络攻防仿真训练子系统,成果评估子系统组成。这四部分联动融合、形成体系, 构建了以数据库子系统为基础、交互式仿真训练子系统为框架的分市式、全方位、多层次的网上学习、训练、考核体系,可实现网络攻防训练、对抗、理论学习及考核评估等功能。     

Frequency-stabilized semimonolithic frequency doubler with high output power

We present a semimonolithic frequency-doubler from 1080 to 540 nm with 80% doubling efficiency and up to 849-mW output power of green light.     

Separate Polarization Modes Synchronization and Synchronization Switches between Vertical-Cavity Surface-Emitting Lasers

For vertical-cavity surface-emitting lasers (VCSELs) with polarization-rotated feedback, there exist several synchronization types such as synchronizations between total powers and synchronizations between separate polarization modes. Based on the two-mode rate equations, we study and compare numerically the performances of different synchronization types. Our results show that three synchronization types exhibit good performances when their synchronization conditions are satisfied. They are the complete synchronization between total powers, complete synchronization between x-polarized modes, and generalized synchronization between x-polarized and y-polarized modes. The former two types are sensitive to the injection rate and spontaneous emission, while the third type is contrary. Synchronization type with the best performance may switch from one to another, with changing of injection rate and spontaneous emission factor.     

Facile preparation of new unsymmetrical curcumin derivatives by solid-phase synthesis strategy

Seventeen unsymmetrical curcumin derivatives were synthesized in good yield and purity by a facile solid phase synthesis strategy.     

Investigation of laminar plasma remelting/cladding processing

Investigation of remelting and cladding processing with laminar plasma jets on several metals has been conducted looking for possible development of a new surface modification technique. The remelting tests illustrated that the new method could evidently improve the material microstructure and properties of cast iron. The cladding was done with Al₂O₃ ceramic powder on stainless steel. The energy dispersive spectra (EDS) analysis was used to determine the distribution of the major cladding element in the plasma-processed layers, for which the microstructure observations and hardness measurements were also performed.     

Microwave synthesis of magnetic Fe3O4 nanoparticles used as a precursor of nanocomposites and ferrofluids

Methods to synthesize magnetic Fe₃O₄ nanoparticles and to modify the surface of particles are presented in the present investigation. Fe₃O₄ magnetic nanoparticles were prepared by the co-precipitation of Fe³⁺ and Fe²⁺, NH₃·H₂O was used as the precipitating agent to adjust the pH value, and the aging of Fe₃O₄ magnetic nanoparticles was accelerated by microwave (MW) irradiation. The obtained Fe₃O₄ magnetic nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), transmission electron microscopy (TEM), X-ray powder diffraction (XRD) and vibrating sample magnetometer (VSM). The average size of Fe₃O₄ crystallites was found to be around 8–9 nm. Thereafter, the surface of Fe₃O₄ magnetic nanoparticles was modified by stearic acid. The resultant sample was characterized by FT-IR, scanning electron microscopy (SEM), XRD, lipophilic degree (LD) and sedimentation test. The FT-IR results indicated that a covalent bond was formed by chemical reaction between the hydroxyl groups on the surface of Fe₃O₄ nanoparticles and carboxyl groups of stearic acid, which changed the polarity of Fe₃O₄ nanoparticles. The dispersion of Fe₃O₄ in organic solvent was greatly improved. Effects of reaction time, reaction temperature and concentration of stearic acid on particle surface modification were investigated. In addition, Fe₃O₄/polystyrene (PS) nanocomposite was synthesized by adding surface modified Fe₃O₄ magnetic nanoparticles into styrene monomer, followed by the radical polymerization. The obtained nanocomposite was tested by thermogravimetry (TG), differential scanning calorimetry (DSC) and XRD. Results revealed that the thermal stability of PS was not significantly changed after adding Fe₃O₄ nanoparticles. The Fe₃O₄ magnetic fluid was characterized using UV–vis spectrophotometer, Gouy magnetic balance and laser particle-size analyzer. The testing results showed that the magnetic fluid had excellent stability, and had susceptibility of 4.46×10⁻⁸ and saturated magnetization of 6.56 emu/g. In addition, the mean size d (0.99) of magnetic Fe₃O₄ nanoparticles in the fluid was 36.19 nm.     

低温等离子体对塑料表面处理——低温等离子体对高密度聚乙烯表面处理的ESR研究

本文研究了不同处理条件(处理功率、处理时间和处理压力)下等离子体气体(Ar、N₂、O₂和空气等)对高密度聚乙烯表面处理产生的自由基的ESR谱。我们观察到等离子体处理产生的自由基是相当稳定的,它的ESR信号强度随处理功率和处理时间增加而增加。但处理压力对它影响不大。我们证明了紫外线对高密度聚乙烯表面产生自由基作用随处理条件而变化。并初步解释了谱的超精细相互作用。