First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

The high pressure behaviors of Th_4H_(15) and ThH_2 are investigated by using the first-principles calculations based on the density functional theory(DFT). From the energy–volume relations, the bct phase of ThH_2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH_2 and bcc Th_4H(15) phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH_2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th_4H(15) and bct ThH_2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH_2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th_4H_(15) and ThH_2.     

High temperature characteristics of bilayer epitaxial graphene field-effect transistors on SiC Substrate

In this paper,high temperature direct current(DC) performance of bilayer epitaxial graphene device on SiC substrate is studied in a temperature range from 25℃ to 200℃.At a gate voltage of-8 V(far from Dirac point),the drainsource current decreases obviously with increasing temperature,but it has little change at a gate bias of +8 V(near Dirac point).The competing interactions between scattering and thermal activation are responsible for the different reduction tendencies.Four different kinds of scatterings are taken into account to qualitatively analyze the carrier mobility under different temperatures.The devices exhibit almost unchanged DC performances after high temperature measurements at 200℃ for 5 hours in air ambience,demonstrating the high thermal stabilities of the bilayer epitaxial graphene devices.     

毛秔子梢中天然高活性的神经氨酸酶抑制成分的研究

从天然产物中筛选高效低毒的神经氨酸酶抑制剂(NAI), 以期发现可抗流感病毒(H1N1)的化合物. 方法: 采用经典的NA活性检测实验(FL-MH-NANA method), 对从豆科植物毛秔子梢中分离得到10个化合物进行筛选, 检测这些化合物对NA的抑制活性. 结论: 化合物1, 2, 3, 5对流感病毒株的神经氨酸酶(NA)均具有抑制作用, 其中化合物1的抑制活性最强, 其IC₅₀值为16.76 μmol/L. 化合物1～4为新化合物, 化合物5～10为该植物中首次分得.     

2,5-二氯苯甲酸与5,5′-二甲基-2,2′-联吡啶稀土钬配合物的晶体结构、热分解反应动力学及热力学

本文通过常规溶剂挥发法,合成了钬的三元配合物:[Ho(2,5-DClBA)_3(5,5′-DM-2,2′-bipy)]2(2,5-DClBA=2,5-二氯苯甲酸根; 5,5′-DM-2,2′-bipy=5,5′-二甲基-2,2′-联吡啶).通过EDTA络合滴定分析、元素分析、红外光谱以及X射线粉末衍射等手段对配合物进行了表征,利用X射线单晶衍射仪测定了钬配合物的单晶结构.晶体结构分析表明,该晶体是一个双核分子,属于三斜晶系, Pī空间群.每个双核分子包含两个Ho(Ⅲ)离子、6个2,5-二氯苯甲酸根配体和两个5,5′-二甲基-2,2′-联吡啶配体.相邻的双核单元通过C–H···Cl氢键以及Cl-π作用组装成一维和二维超分子结构.利用TG-DTG/FTIR技术研究了钬配合物的热分解机理.用非线性等转化率法得到钬配合物第二步分解反应的活化能E随转化率a的变化关系,结果表明该步是一个简单反应,因此,进一步采用改进的双等双步法来确定钬配合物第二步分解反应的机理函数.通过计算得到了钬配合物的动力学参数(活化能E和指前因子A)和热力学参数(ΔH~≠、ΔG~≠和ΔS~≠).利用差示扫描量热(DSC)技术对钬配合物的摩尔热容值进行了测定.将所得的平均摩尔热容值与折合温度利用最小二乘法进行拟合得到了多项式方程.将多项式方程结合热力学方程进行计算得到了配合物的舒平摩尔热容值以及焓变、熵变等热力学函数值.     

Fibre Optical Parametric Amplification in Defect Bragg Fibres with Zero Dispersion Slow Light Effect

Nonlinearity enhancement by slow light effect and strong light confinement in defect Bragg fibres is demonstrated and anMysed in applications of fibre optical parametric amplifiers. Broadband low group velocity and zero dispersion as well as the strong light confinement by band gap enhances the nonlinear coefficient up to more than one order than the conventional high nonlinear fibres. Moreover, the zero dispersion wavelength of coupled core mode can be designed arbitrarily, under which the phase-matching bandwidth of the nonlinear process can be extended.     

萘酰亚胺-卟啉星型电子受体分子的构筑及其在非富勒烯太阳能电池中的应用

非富勒烯太阳能电池目前已经成为有机太阳能电池的研究热点,大量的共轭电子受体分子被开发,并成功应用到高性能光伏器件中。共轭分子作为非富勒烯电子受体,需要综合考虑吸收、能级、电子传输以及结晶性等,其中宽吸收光谱可以提高对太阳光谱的利用,是分子设计中重要因素之一。本工作中,我们设计一种新型电子受体分子,以卟啉为核、萘酰亚胺为端基以及炔为桥连基团。这种新型分子具有近红外的吸收光谱以及合适的能级。将一种具有吸收互补的共轭聚合物为电子给体,星型分子为电子受体应用到电池的活性层中,我们获得了1.8%的能量转换效率,电池的光谱响应为300–900 nm。实验结果证明了这种以卟啉为核的分子设计在实现近红外吸收的电子受体方面具有重要应用前景。     

微通道背板热管系统最佳充液率实验研究

为研究不同工况和工质对微通道背板热管系统最佳充液率的影响,设计系统充液率实验,通过分析充液率对换热量、背板竖向出风温度分布、蒸发器及冷凝器进出口工质温度及压力的影响,确定不同条件下的系统最佳充液率。结果表明:1)标准工况下,采用R22工质的系统最佳充液率为65%~75%,背板竖向各位置出风温度最低,蒸发器进出口工质温差达到最小;2)系统最佳充液率随着背板进风温度的上升而增大,进风温度超过40℃后,最佳充液率保持不变;3)系统最佳充液率随冷凝器进水温度的降低而增大;4)R134a系统和R22系统最佳充液率基本一致,最大换热量不同。     

Regulation of Zn/Sn ratio in kesterite absorbers to boost 10% efficiency of Cu_2ZnSn(S,Se)_4 solar cells

The Zn/Sn ratio in Cu_2ZnSn(S,Se)_4(CZTSSe)films has been regulated to control the composition-related phase,defect,and photoelectric properties for high performance kesterite solar cells.It is found that the increase in the Zn/Sn ratio can slightly narrow the energy band gap to extend the light absorption range and improve the photocurrent.Optimal Zn/Sn ratio of 1.39 in CZTSSe film is obtained with the least secondary phase,the lowest defect density,and the longest charge recombination lifetime.Up to 10.1%photoelectric conversion efficiency has been achieved by this composition regulation.     

基于线粒体COI基因鉴定蚌类的寄生钩介幼虫

淡水蚌类发育过程中的钩介幼虫需要寄生在鱼鳃或鳍上,由于幼虫体型微小,依据其形态鉴定蚌种较困难,因此难以准确确定蚌类寄主鱼种类。通过提取寄生在黄颡鱼鳃上的已知蚌种三角帆蚌钩介幼虫DNA,扩增线粒体COI基因并测序,构建系统发育树,并计算种内、种间遗传距离。结果表明:寄生的三角帆蚌钩介幼虫和三角帆蚌聚为一支,置信度为100%,且种内分支明显小于种间分支长度。种内遗传距离为0.003,种间平均遗传距离为0.238,种间遗传距离为种内遗传距离的79.3倍。说明基于线粒体COI基因的分子标记,能够正确鉴定寄生钩介幼虫蚌种,为确定淡水蚌类寄主鱼提供了一种有效的方法。 更多还原     

基于FTIR的芝麻油真伪鉴别和掺伪定量分析模型

把低价油掺入到高价油是食用油脂中的常见掺伪现象,芝麻油由于品质好价格高,市场上时有假冒伪劣产品,因此应用FTIR并结合化学计量学,建立了芝麻油的真伪和掺伪的快速分析方法。首先分析了芝麻油与大豆油、葵花籽油在4 000～650 cm-1范围的FTIR谱图,由于食用植物油都是不同脂肪酸甘油三酯的混合物,其谱图极为相似,很难发现芝麻油与其他油脂的明显差异。但是不同食用油的脂肪酸组成不同,其1 800～650 cm-1红外指纹特征区也有所不同,因此可以选择该区域,对红外光谱数据用化学计量学方法进行分类识别。通过建立主成分分析(PCA)和簇类独立软模式识别(SIMCA)模型,进行了芝麻油的真伪鉴别,该模型聚类效果较为理想,识别正确率达到了100％;采用标准正态化校正(SNV)和偏最小二乘法(PLS),经过PCA分析计算,芝麻油中掺入大豆油、葵花籽油的掺伪检测限均为10%;利用FTIR和PLS,建立了芝麻油掺的定量分析模型,该模型预测值与实际值有着良好的对应关系,预测相对误差为-6.87％～8.07％之间,说明定量模型可行。本方法能够实现芝麻油的快速真伪鉴别和掺伪定量分析,其优点是模型一旦建立,分析简便、快速,可以满足大量样品的日常监测。