微量火焰原子吸收法测定水中铅

本文研究了高性能空心阴极灯－高效零化－单缝石英管系统这一微量火焰原子吸收技术在微量Ｐｂ测定方面的应用。在Ｐｂ的最灵敏线２１７．０ｎｍ处和次灵敏线２８３．３ｎｍ处考察了微量火焰原子吸收技术对噪音、灵敏度及检出限的改善程度。分别得到噪音改善２．０８倍、３．８６倍；提高灵敏度３２倍、９．９倍；信噪比改善倍数６７和３８的满意结果。选择Ｐｂ的最灵敏线２１７．０ｎｍ测定自来水及合成样品中的Ｐｂ，特征浓度可达６     

基于GPU的Hartree-Fock与密度泛函算法及程序

基于图形处理单元(GPU)的算法和程序为解决量子化学中的计算瓶颈开辟了道路.作者设计了基于GPU的量子化学算法和程序,实现了Hartree-Fock方法和密度泛函理论中双电子排斥积分计算、Fock矩阵构造以及交换相关泛函的计算.由于计算内核使用OpenCL编程框架,程序可以在多种架构的计算设备上执行.对于不同计算模块和分子自洽场计算的测试表明,基于OpenCL的GPU程序相比CPU上的串行程序实现了最快148倍的加速.     

Spectroscopic analysis of the interaction between chromium (III) and apoovotransferrin

Ovotransferrin (OTf) is a main member of the transferrin family that functions both as an iron transporter and an antibacterial agent. In this study, the thermodynamic property of the interaction between chromium (III) and ovotransferrin was investigated. The conditional binding constants for Cr³⁺ binding to the protein were determined by difference UV spectroscopy and were found to be log K_C=13.08±0.24 and log K_N=5.65±0.12. It was found that Cr³⁺ preferentially binds to the C-terminal site over the N-terminal site under these experimental conditions. The conformational changes in apoovotransferrin (apoOTf) during Cr³⁺ binding were studied by fluorescence spectroscopy using 2-p-toluidinylnaphthalene-6-sulfonate (TNS) as the fluorescence probe and by circular dichroism (CD) spectroscopy. The results show that a large conformational change in apoOTf can be attributed to binding of Cr³⁺ to the N-terminal site, instead of the C-terminal site. In addition, the binding of Cr³⁺ to apoOTf stabilizes the structure of OTf as determined by guanidine hydrochloride denaturation studies. These findings help advance our understanding of the biological effects of Cr³⁺.     

Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot

The SERS-based detection of protein sequences with single-residue sensitivity suffers from signal dominance of aromatic amino acid residues and backbones, impeding detection of non-aromatic amino acid residues. Herein, we trap a gold nanoparticle in a plasmonic nanohole to generate a single SERS hot spot for single-molecule detection of 2 similar polypeptides (vasopressin and oxytocin) and 10 distinct amino acids that constitute the 2 polypeptides. Significantly, both aromatic and non-aromatic amino acids are detected and discriminated at the single-molecule level either at individual amino acid molecules or within the polypeptide chains. Correlated with molecular dynamics simulations, our results suggest that the signal dominance due to large spatial occupancy of aromatic rings of the polypeptide sidechains on gold surfaces can be overcome by the high localization of the single hot spot. The superior spectral and spatial discriminative power of our approach can be applied to single-protein analysis, fingerprinting, and sequencing.     

Synergetic mechanism and enantioseparation of aromatic β‐amino acids by biphasic chiral high‐speed counter‐current chromatography

A biphasic chiral recognition system based on chiral ligand exchange with Cu(II)‐N‐n‐dodecyl‐L‐proline and hydroxypropyl‐β‐cyclodextrin as an additive was developed to enantioseparate aromatic β‐amino acids by high‐speed counter‐current chromatography. The biphasic chiral recognition system was established with an n‐butanol/water (1:1, v/v) solvent system by adding N‐n‐dodecyl‐L‐proline and Cu(II) ions to the organic phase and hydroxypropyl‐β‐cyclodextrin to the aqueous phase. Several separation parameters, such as temperature, pH value, and chiral selector concentration, were systematically investigated by enantioselective liquid–liquid extraction. Under the optimal separation conditions, 54.5 mg of (R,S)‐β‐phenylalanine and 74.3 mg of (R,S)‐β‐3,4‐dimethoxyphenylalanine were baseline enantioseparated. More importantly, the synergistic enantiorecognition mechanism, based on the Cu(II)‐N‐n‐dodecyl‐L‐proline and hydroxypropyl‐β‐cyclodextrin, was discussed for the first time.     

Effect of environmental media on ablation rate of stainless steel under femtosecond laser multiple raster scans

We investigate the influence of environmental media on ablation rate of AISI 443 stainless steel under femtosecond(fs) laser single raster scan and multiple raster scans in air, water, and methanol. Meanwhile, the development of ablation rate with the change of fs laser-induced surface morphology in the three environmental media is comparatively studied. The results show that environmental media as well as fs laser-induced morphology control the ablation rate with the increasing number of raster scans(N). Under single raster scanning(N = 1), the ablation rate is higher in liquid than in air due to the confinement of plasma, laser-induced shockwaves, and bubble-related mechanical forces. However, under multiple raster scans, the variation in ablation rate with the increase in N in these three environmental media is complicated and is largely determined by the surface morphology induced by previous fs laser ablation. When N > 20, the ablation rate is much higher in air than in liquids due to preferential ablation caused by the formation of nanostructures-textured mound-shaped microstructures in air. Besides, the redeposition of ejected ablated materials is also an important factor that affects the ablation depth.     

Transmission through metallic array slits curved with perpendicular waveguides

The transmission of normally incident plane wave through an array of subwavelength metallic slits curved with perpendicular waveguides has been explored. Two-dimensional electromagnetic fields inside and near the metal film are simulated by the finite-difference time-domain (FDTD) method. The perpendicular waveguides in the middle of slits affect the modes of slits in two different manners: commonly, the extended length of the waveguides leads to the increase of the resonant wavelength; shifting the waveguides location along the vertical slits, red or blue shift of resonant wavelengths can be achieved, however to some confirmed length of the perpendicular waveguides, there is the only one resonant wavelength. In addition, a new explanation model is proposed in which the resonance is ascribed to three reasons: the Fabry-Perot cavity theory, the surface current flow, and the surface charges. All the calculated results are well explained by our proposed model.