Infrared spectroscopy of N-methylacetamide in water from high-level QM/MM calculations简

The infrared(IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-level QM/MM corrections. The B3LYP and MP2 levels with 6-311++G** basis set are used for the QM region, respectively. Our results show all IR spectra at the B3LYP level are well consistent with the corresponding MP2 results. A dynamical charge fluctuation is observed for each atom along the simulation trajectories due to the electrostatic polarization(EP) effects from surrounding solvent environment. We find that the QM/MM corrected IR spectra satisfactorily reproduce the experimental vibrational features of amide I–III modes.     

Observation of radially polarized terahertz radiation generated by a sub-picosecond electron beam

The fundamental property of radially polarized terahertz radiation, which is axial symmetry of the polarization state in the radial direction, was measured with a Schottky diode detector and with a terahertz camera and wire-grid linear polarizer. Radially polarized terahertz radiation was generated from coherent transition radiation using a 30-MeV sub-picosecond electron beam. Bow-tie intensity distributions, aligned along the polarization direction, were clearly observed with the terahertz camera and could be rotated by changing the direction of the linear polarizer. The measured intensity distribution agreed with the calculated value. A video of the data can be found online.     

Development of an energy-based approach for optimized frequency selection for fatigue testing on polymers – Exemplified on polyamide 6

Polymers and composite materials show temperature-dependent material properties. Therefore, the frequency resembles a critical part in fatigue testing, due to its influence on the self-heating of the polymeric material and thereby on the number of cycles to failure. The aim of this paper is the development of a testing method, which allows comparable results with varying frequencies. To minimize the self-heating effect on the fatigue behavior, a model was established for selecting optimized frequencies regarding the load-specific temperature increase of the specimen. A new energy-parameter, the induced energy-rate, was introduced and correlated to the load-specific increase in temperature in multiple and constant amplitude tests at ambient conditions. With this approach, it was possible to determine a threshold value for the newly defined induced energy-rate. A stress-specific model was developed and a limit frequency was calculated. The results were verified in multiple and constant amplitude tests and S/N-curves.     

自支撑NH2-MIL-125/聚噁二唑复合正渗透膜的制备及性能

合成了高强度亲水性含羧基聚噁二唑材料(POD-COOH)和含氨基金属有机框架材料(NH₂-MIL-125), 以NH₂-MIL-125为填料, 与POD-COOH基体材料进行溶液共混, 并通过溶液浇铸法制备系列新型自支撑复合正渗透膜, 研究NH₂-MIL-125的引入对复合正渗透膜结构和性能的影响. 研究结果表明, 所制备的系列复合正渗透膜均呈致密结构, 且随着NH₂-MIL-125含量的增加, 复合膜的表面亲水性增加、 电负性增强, 并保持良好的机械性能. 以去离子水为进料液, 1.5 mol/L硫酸钠溶液为汲取液, 对上述自支撑复合膜进行正渗透性能测试, 发现由于消除了传统正渗透膜支撑层的内浓差极化现象, 该新型复合正渗透膜在分离过程中具有优异的正渗透性能.     

高碳铬铁在氢氧化钠水溶液中电化学氧化过程

铬铁电化学氧化法是一种新的制备铬酸钠的方法,然而高碳铬铁在NaOH水溶液中的电化学氧化过程尚不明确。 采用循环伏安法(CV)、稳态极化法(LSV)等电化学测试方法对金属铬、高碳铬铁在NaOH水溶液中的电化学氧化过程进行研究,通过扫描电子显微镜(SEM)、能量散射谱(EDS)和X射线光电子能谱(XPS)对高碳铬铁电解后固相产物表征,判断固相产物的组成。 结果表明,高碳铬铁不同于金属铬的电氧化过程,它在NaOH溶液中通过Cr(0)→Cr(Ⅵ)的电氧化方式生成铬酸钠,中间产物Cr(OH)₃和Fe(0)发生电化学反应生成稳定的FeCr₂O₄。 随着NaOH浓度的增加,电势较低时,受高碳铬铁中Fe(0)的影响,高碳铬铁容易在NaOH水溶液中发生钝化;当电势足够正时,钝化膜溶解,生成铬酸钠、氢氧化铁和亚铬酸亚铁,同时,阳极表面有氧气析出。 高碳铬铁电化学氧化制备铬酸钠的适宜条件:碱浓度≥2 mol/L,阳极电势≥1.6 V(vs.SCE)。     

Induced Fitting and Polarization of a Bromine Molecule in an Electrophilic Inorganic Molecular Cavity and Its Bromination Reactivity

Dodecavanadate, [V₁₂O₃₂]^4? (V12), possesses a 4.4 Å cavity entrance, and the cavity shows unique electrophilicity. Owing to the high polarizability, Br₂ was inserted into V12, inducing the inversion of one of the VO₅ square pyramids to form [V₁₂O₃₂(Br₂)]^4? (V12(Br2)). The inserted Br₂ molecule was polarized and showed a peak at 185 cm^?1 in the IR spectrum. The reaction of V12(Br2) and toluene yielded bromination of toluene at the ring, showing the electrophilicity of the inserted Br₂ molecule. Compound V12(Br2) also reacted with propane, n‐butane, and n‐pentane to give brominated alkanes. Bromination with V12(Br2) showed high selectivity for 3‐bromopentane (64 %) among the monobromopentane products and preferred threo isomer among 2‐,3‐dibromobutane and 2,3‐dibromopenane. The unique inorganic cavity traps Br₂ leading the polarization of the diatomic molecule. Owing to its new reaction field, the trapped Br₂ shows selective functionalization of alkanes.     

High‐Tc Enantiomeric Ferroelectrics Based on Homochiral Dabco‐derivatives (Dabco=1,4‐Diazabicyclo[2.2.2]octane)

1,4‐Diazabicyclo[2.2.2]octane (dabco) and its derivatives have been extensively utilized as building units of excellent molecular ferroelectrics for decades. However, the homochiral dabco‐based ferroelectric remains a blank. Herein, by adding a methyl (Me) group accompanied by the introduction of homochirality to the [H₂dabco]²⁺ in the non‐ferroelectric [H₂dabco][TFSA]₂ (TFSA=bis(trifluoromethylsulfonyl)ammonium), we successfully designed enantiomeric ferroelectrics [R and S‐2‐Me‐H₂dabco][TFSA]₂. The two enantiomers show two sequential phase transitions with transition temperature (T_c) as high as 405.8 K and 415.8 K, which is outstanding in both dabco‐based ferroelectrics and homochiral ferroelectrics. To our knowledge, [R and S‐2‐Me‐H₂dabco][TFSA]₂ are the first examples of dabco‐based homochiral ferroelectrics. This finding opens an avenue to construct dabco‐based homochiral ferroelectrics and will inspire the exploration of more eminent enantiomeric molecular ferroelectrics.     

室内信道中多极化MIMO系统的容量

针对室内多径信道,提出一种研究系统信道容量的方法,利用结合信道特征设计的三维多极化测量系统测量信道中多径入射信号的三维空间分布,代入天线方向图与入射信号进行空间积分计算出系统容量。利用该方法和系统对典型室内环境进行了测量,研究了真实的三极化天线组成的MIMO(multiple-input-multiple-output)系统的容量和摆放方向对多极化天线系统容量的影响。结果表明:三极化系统具有比单极化系统更优越的性能,可以利用该特性对室内环境中多极化MIMO系统的设计和布局进行优化以实现更高的系统容量。     

前馈PMD补偿实验中从偏振度椭球获得差分群时延的研究

运用偏振度(DOP)椭球法从实验的有限样点数据中获得了差分群时延和偏振主态方向,这为前馈补偿实验提供了最关键的技术因素.在实验中获得了偏振主态方向和DGD,而且当DGD较小时,从实验所获得的DGD值与理论模拟的变化趋势基本一致.结果表明当DGD较小时,可以用偏振度椭球法从实验上得到正确的DGD和偏振主态方向.