硫化锂分子的分析势能函数和光谱

应用密度泛函理论的B3LYP方法和6-311++g（d,p）基组,研究Li₂、LiS和Li₂S分子的基态构型.结果表明它们的基电子态分别为X¹Σ_g⁺、X²Π和X¹Σ_g⁺.通过非线性曲线拟合,得到基态LiS和Li₂分子的4参数Murrell-Sorbie分析势能函数,计算它们的光谱参数和力常数.基于多体项展式理论得到了基态Li₂S分子的单重态势能面的分析函数.利用得到的分析势能函数重构基态单重Li₂S分子的旋转图、伸缩图和旋转伸缩图,准确地再现了Li₂S分子的静态特征,如平衡结构,最低能量,合理反应通道.从等值势能面图看出,反应Li+S+Li→Li₂S是一个无阈值反应.S原子攻击Li₂分子的反应通道上,有一个过渡态.Li原子攻击LiS分子通道上也有一个过渡态.     

图像光谱技术实现精确测温

建立了一种以灰体辐射为基础测量温度的新方法,它不仅可以测定辐射体的实时温度,而且可以实现无接触和高精度测量。首先,利用多通道CCD图像光谱仪精确测量辐射体在较宽波段内的辐射光谱,作为该辐射体的指纹光谱,将其定义为一个等效的灰体;其次,通过对所测光谱的拟合确定该辐射体的灰体辐射模型的系数,从而确定待测辐射体的灰体辐射模型;最后,通过光谱技术与灰体辐射模型的结合确定给定辐射体的任意温度。通过对无火焰和有火焰这两类热辐射体的实验检验,表明该测温方法具有实时、准确和无接触等优点。     

基于Lagrange及SPH算法的花岗岩侵彻数值模拟

为研究不同算法对弹体侵彻花岗岩模拟的影响,基于仿真分析软件LS-DYNA中的Lagrange算法及SPH(Smooth particle hydrodynamics)算法,采用Lagrange、SPH-Lagrange耦合及SPH算法分别对弹体侵彻、贯穿花岗岩靶体进行数值模拟,并从计算效率、侵彻深度、速度衰减、靶体损伤、Mises应力分布多方面对比模拟结果,分析3种算法用于研究岩石侵彻问题的优势和不足。研究表明:Lagrange算法的计算效率最高,计算精度高,但存在单元畸变、无撞击溅射、无后坑区等问题;SPH算法的计算效率最低,但模拟效果良好;SPH-Lagrange耦合算法兼具二者优势,但会导致应力滞后和应力波不稳定衰减。在大型模拟中应优先选用Lagrange算法和SPH-Lagrange耦合算法。     

硅胶负载手性氨基醇聚合物的合成及其应用

以L-亮氨酸(L-Leu)为手性源,经酯化、格氏化、酰胺化等步骤制备手性单体(L-NALAA),以该单体为手性识别基团,在引发剂偶氮二异丁腈和交联剂乙二醇二甲基丙烯酸酯(EDMA)的作用下,与烯化功能硅胶发生自由基共聚反应,制备了新型键合硅胶手性固定相,其结构经FT-IR、TGA、EA表征。以4种对映异构体为模型药物对手性材料手性固定相的手性拆分性能进行研究,结果表明,手性材料手性固定相对奥美拉唑和兰索拉唑的拆分效果较好。     

UPLC-MS法同时测定牛奶中磺胺类、喹诺酮类、甾体激素类及四环素类兽药残留

建立并优化了同时测定牛奶中10种磺胺类、6种喹诺酮类、8种甾体激素类以及1种四环素类药物共25种兽药残留的超高效液相色谱-串联质谱检测方法。样品中目标药物经5%乙酸乙腈提取,HLB固相萃取小柱净化后,通过UPLC-MS测定,外标法定量。25种兽药在不同加标浓度下的回收率为61.6%~119.2%,组内相对标准偏差(RSD)为2.5%~13.4%,组间RSD为5.8%~14.2%,方法检出限为0.5~2.0μg/kg。     

聚合诱导自组装(PISA)技术的应用研究进展

聚合诱导自组装(PISA)技术是制备嵌段共聚物纳米自组装体的一种新技术.相较于传统的嵌段共聚物自组装技术,该技术具有边聚合、边组装的操作简便性特点,同时还具有纳米自组装体形态可控、固含量高(高达50％)等优点,使得聚合物纳米自组装体的规模化生产和应用成为可能.经过十多年的发展,基于各种"活性"/可控聚合机理和各种配方组...     

Collective composite-rotating consensus of multi-agent systems

This paper investigates a distributed composite-rotating consensus problem of second-order multi-agent systems, where all agents move in a nested circular orbit. A distributed control law is proposed which contains two parts： the local state feedback that guarantees the circular motion and the distributed relative state feedback that guarantees the consensus of all agents. A sufficient condition is derived to drive all agents as well as ensure their circle centers make circular motion in a distributed manner. Finally, a numerical simulation is included to demonstrate our theoretical results.     

Ferromagnetic-insulators-modulated transport properties on the surface of a topological insulator

Transport properties on the surface of a topological insulator （TI） under the modulation of a two-dimensional （2D） ferromagnet/ferromagnet junction are investigated by the method of wave function matching. The single ferromagnetic barrier modulated transmission probability is expected to be a periodic function of the polarization angle and the planar rotation angle, that decreases with the strength of the magnetic proximity exchange increasing. However, the transmission probability for the double ferromagnetic insulators modulated n-n junction and n-p junction is not a periodic function of polarization angle nor planar rotation angle, owing to the combined effects of the double ferromagnetic insulators and the barrier potential. Since the energy gap between the conduction band and the valence band is narrowed and widened respectively in ranges of 0 ≤ 0 〈π/2 and r/2 〈 0 ≤ π, the transmission probability of the n-n junction first increases rapidly and then decreases slowly with the increase of the magnetic proximity exchange strength. While the transmission probability for the n-p junction demonstrates an opposite trend on the strength of the magnetic proximity exchange because the band gaps contrarily vary. The obtained results may lead to the possible realization of a magnetic/electric switch based on TIs and be useful in further understanding the surface states of TIs.     

Sputtering pressure influence on growth morphology,surface roughness,and electrical resistivity for strong anisotropy beryllium film

The strong anisotropy beryllium （Be） films are fabricated at different sputtering pressures by direct current magnetron sputtering. With the increase of pressure, the deposition rate of Be film first increases, and when the pressure exceeds 0.8 Pa, it gradually descends. The X-ray diffraction analysis indicates that Be film is of α-Be phase, its surface always reveals the （101） crystal plane possessing the low surface energy. As for the growth morphology of Be film, the surface is mainly characterized by the fibrous grains, while the cross section shows a transition from a columnar grain to a mixed grain consisting of a cone-shaped grain and a columnar grain as the sputtering pressure increases. The large grain fraction decays exponentially from 75.0% to 59.3% with the increase of sputtering pressure p, which can improve the grain size uniformity. The surface roughness increases due to the insufficient atom diffusion, which is comparable to its decrease due to the etching effect at p 〈 0.8 Pa, while it increases drastically at p 〉 0.8 Pa, and this increase is dominated by the atom diffusion. The electrical resistivity values of Be films range from 1.7 μΩ m to 2.7 μΩ m in the range 0.4 Pa-1.2 Pa, which is 50 times larger than the bulk resistivity.     

Microwave-promoted pure host phase for red emission CaS：Eu2＋ phosphor from single CaSO4 precursor and the photoluminescence property

We report a novel approach to obtaining a classical blue-green excitable CaS：Eu2＋ phosphor with desired red emission by microwave （MW） firing procedure in the absence of adding elemental sulphur. The disturbing effect of MW electro- magnetic field on decomposition of CaSO4 into CaS activated by europium is distinctly observed to give pure host phase without adding any elemental sulphur and carbon. The host phase evolution is observed to be highly dependent on the variation of applied MW power from X-ray diffraction （XRD） patterns and the corresponding photoluminescence （PL）, and a maximum PL intensity at 1100 W of MW power is acquired for the obtained purer host phase. The non-thermal and non-equilibrium effects by MW are revealed to correlate with the interaction between polar structure of the host and applied electromagnetic field. The results demonstrate an optional procedure to prepare this red-emitting phosphor in an effective, environment-friendly and scalable approach for phosphor production in the application of bio-illumination for plant cultivation and artificial photosynthesis.