Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters

The geometrical structures, relative stabilities, and electronic properties of bimetallic Au_nMg (n=1-8) clusters have been systematically investigated by means of first-principle density functional theory. The results show that the ground-state isomers have planar structures for n=1-7. Here, the calculated fragmentation energies, the second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps, and the hardness exhibit a pronounced odd-even alternation, manifesting that the clusters, especially Au₂Mg, with even-number gold atoms have a higher relative stability. On the basis of natural population analysis, the charge transfer and magnetic moment are also discussed.     

Cross sections for (d–t) neutron interaction with germanium isotopes

The cross sections for (n,x)$(n,x)$ reactions with Ge isotopes were measured at (d–t) neutron energies around 14 MeV with the activation technique using metal discs of natural composition. Calculations of detector efficiency, incident neutron spectrum and correction factors were performed with the Monte Carlo technique (MCNP4C code). Cross sections data are presented for ⁷⁰Ge(n,2n$n,2n$)⁶⁹Ge, ⁷⁴Ge(n,α$n,\alpha$)^71mZn, ⁷⁶Ge(n,2n$n,2n$)^75(m + g)Ge, ⁷⁰Ge(n,p$n,p$)⁷⁰Ga and ⁷²Ge(n,2n$n,2n$)^71gGe reactions. The cross section results for ⁷²Ge(n,2n$n,2n$)^71gGe reaction were reported for the first time. Some other cross sections were obtained with higher precision, including the ⁷⁰Ge(n,p$n,p$)⁷⁰Ga reaction. Theoretical calculations of excitation functions were performed with the TALYS-1.0 code and compared with the experimental cross section values. Data were included in the EXFOR database.     

氟代吡啶阳离子的理论研究

利用量子化学密度泛函理论B3LYP方法及 6 31G(d ,p)、6 311G(d ,p)、6 31+G(d ,p)和 6 311+G(d ,p)基组对五氟代吡啶、2 ,6 二氟代吡啶和 2 氟代吡啶分子的阳离子进行了计算研究 .B3LYP构型优化和频率分析计算结果表明这三种氟代吡啶阳离子的结构分别具有C2v、C2v和Cs 对称性 ,电子基态分别为2 A2 、2 A2 和2 A″ .对离子和分子的计算构型做了比较 .利用B3LYP方法和不同的基组对这三种阳离子及其分子进行了自然布居分析计算 .用B3LYP方法对这三种阳离子 (自由基 )中的超精细结构进行了计算 ,对五氟代吡啶、2 ,6 二氟代吡啶和2 氟代吡啶分子的垂直电离势和绝热电离势进行了计算 ,与实验值符合得很好     

Upward and downward heat and mass transfer with miniature periodically operating loop thermosyphons

Upward and downward two-phase heat and mass transfer has been considered in the present paper. The heat and mass transfer with the condenser located below the evaporator has been obtained by inserting an accumulator tank in the liquid line of a loop thermosyphon and enforcing a pressure pulsation. In previous papers these heat transfer devices have been called pulsated two phase thermosyphons (PTPT). A mini PTPT has been experimentally investigated. It has shown a stable periodic heat transfer regime weakly influenced by the position of the condenser with respect to the evaporator. In contrast a classical loop mini thermosyphon (diameter of connecting pipes 4 mm) did not achieve a stable functioning for the investigated level differences between evaporator and condenser lower than 0.37 m. The present study shows that the functioning of a PTPT device does not directly depend on the level difference or the presence of noncondensable gas. In order to obtain a natural circulation in mini or micro loops, a periodically operating heat transfer regime should therefore be considered.     

可变增益放大器在脉冲振幅调制式藻类光合活性荧光测量中的应用

微弱信号探测中信号幅度很宽会导致幅度小的信号分辨率低,结合脉冲振幅调制叶绿素光合活性荧光仪中不同强度光源激发下光电倍增管光电流响应,采用多路选择开关D5201G芯片选择I/V转换电路中不同阻值的反馈电阻实现了对输入信号可变增益放大.0～118mV以下输入信号的理论增益值最高可达28.25 dB,同时输入信号的电压幅值最...     

天然竹红菌素粗品的光物理特性及机理分析

用SP-2558型光谱实验系统测得了天然竹红菌素粗品的三维荧光光谱,给出其随样品浓度变化的规律,进而利用软件和理论分析提出,天然竹红菌素粗品荧光光谱主要是竹红菌甲素（HA）和竹红菌乙素（HB）荧光光谱的贡献,HA的荧光光谱受其他成分影响较大,造成了短波峰的蓝移和长波峰的红移;HA与HB之间的辐射能量转移导致其荧光光谱中长波成分增加,从而形成较宽的谱段;由分子间氢键形成的多聚体会导致天然竹红菌素粗品溶液的发射峰随浓度的增加而红移,因而通过对天然竹红菌素粗品的浓度调控,可以在一定的范围内实现对发射光波段的调控,这对指导临床上的应用具有较高的参考价值。     

柱壳和锥壳结构自由振动特征的数值计算与校验

为了评估柱壳和锥壳结构自由振动特征数值计算的精度,分析不同边界条件、环肋、纵肋以及流体载荷对自由振动特征的影响,计算并校验了典型壳体结构在空气中、浸没以及浸没并充满水情况下的自由振动特征。结果表明,空气中干模态分析在2 kHz内、单面及双面接触水情况下的流固耦合湿模态分析在500 Hz内的计算精度能够控制在10%以内。壳体流固耦合自由振动分析时可以采用实体单元离散也可以采用壳单元离散的方法,前者精度略高,能够有效保证求解收敛的频带范围更宽,但工作量更大。径长比大于0.2时,浸没于水中的自由振动分析可以转换为内部填充水时的自由振动分析,转换时应保证两者流固耦合湿表面积相等,如半浸水和半充满水,能够有效减小计算量;环肋和流体载荷对壳体自由振动特征的影响明显,环肋使柱壳同阶自振频率增加,流体载荷使柱壳同阶自振频率减小且影响幅度更大,两者均会使得柱壳模态振型呈现错序排列;流固耦合效应对无肋柱壳和环肋柱壳自振频率的影响效果相当;柱壳内外有水相对于单面接触水而言,同阶自振频率进一步减小,模态振型基本不变;流体载荷对环肋锥壳的自振频率和模态振型的影响幅度较对环肋柱壳小。     

Effect of low frequency ultrasound on the surface properties of natural aluminosilicates

Structural and surface properties of different natural aluminosilicates (layered, chain and framework structural types) exposed of 20 kHz ultrasound irradiation (0–120 min) in aqueous and 35 wt%. aqueous H₂O₂ dispersions were studied by X-ray diffraction (XRD), dynamic light scattering (DLS), nitrogen adsorption–desorption, thermal analysis, and Fourier transform infrared spectroscopy (FTIR) techniques. It was confirmed that sonication caused slight changes in the structure of investigated minerals whereas their textural properties were significantly affected. The aqueous dispersions of montmorillonite (Mt), clinoptilolite (Zlt), glauconite (Glt) and palygorskite (Pal) were represented by several particles size fractions according to DLS-study. Ultrasound irradiation produced a decrease of the average particle diameter by 4–6 times in water and by 1.3–5 times in H₂O₂ dispersions except for Pal, which underwent strong agglomeration. A significant increase of total pore volume and pore diameter was observed for Glt sonicated in H₂O₂ dispersions whereas for Pal mainly micropore volume sharply increased in both aqueous and H₂O₂ dispersions.     

Khillah extract as inhibitor for acid corrosion of SX 316 steel

The inhibitive effect of the extract of khillah (Ammi visnaga) seeds, on the corrosion of SX 316 steel in HCl solution was determined using weight loss measurements as well as potentiostatic technique. It was found that the presence of the extract reduces markedly the corrosion rate of steel in the acid solution. The inhibition efficiency increases as the extract concentration is increased. The inhibitive effect of khillah extract was discussed on the basis of adsorption of its components on the metal surface. Negative values were calculated for the energy of adsorption indicating the spontaneity of the adsorption process. The formation of insoluble complexes as a result of interaction between iron cations and khellin, which present in the extract, was also discussed.     

槲皮素作为荧光探针对氟离子的识别作用

槲皮素为天然黄酮类化合物,广泛存在于植物的根、茎、叶、花和果实中。槲皮素作为荧光探针检测氟离子不仅具有较好的选择性和灵敏度,而且与合成的荧光探针比,还具有来源广、环保、无毒等优点。实验将不同阴离子(F-,Cl-,Br-,I-,ClO-₄,H₂PO-₄)分别加入到槲皮素的二甲基亚砜(DMSO)溶液中,考查槲皮素溶液的荧光强度变化。实验发现当加入氟离子后,槲皮素在500 nm处的荧光发射峰的强度降低,发生荧光猝灭,且其猝灭程度随着氟离子浓度的增大而改变,即荧光强度随着氟离子浓度的增大而减小,并呈线性变化。而其他阴离子的加入对槲皮素和槲皮素-氟离子体系的荧光发射强度影响不大,说明其他阴离子不影响槲皮素对氟离子的识别,显示了槲皮素对氟离子具有较好的选择性。由荧光滴定光谱和荧光滴定曲线得到槲皮素对氟离子的滴定方程为：y=-13.36x+173.4,线性关系为R2=0.991,线性范围为1.0×10-6～8.0×10-6 mol·L-1,最低检测限为1.0×10-7 mol·L-1,表明槲皮素对氟离子的识别具有较高的灵敏度。进一步实验表明槲皮素识别氟离子的机理可能是氟离子的加入破坏了溶液体系的氢键,改变了槲皮素分子的共轭状态,发生分子内电荷转移,促使槲皮素荧光猝灭。用该法成功检测了样品中微量氟离子,回收率为100.67%～102.44%,精确度较好,测定结果稳定。