强磁场中氢原子自离化态的能级及宽度

使用Ｂｓｐｌｉｎｅｓ与复坐标旋转相结合的方法计算了均匀外磁场（２．３５×１０＾６≤Ｂ≤１．１７５×１０＾８Ｔ中氢原子｜ｍ｜＝０－５，偶宇称和奇宇称自离化态的能级和宽度。并与已有的结果作了比较。分析了共振态能级位置和宽度和态的宇称、磁量子数｜ｍ｜及磁场强度的关系。

高Z等离子体中的双电子复合与电子碰撞激发

采用准相对论性Hartree-Fock-Relativistic方法与不可分辨跃迁组模型相结合,对Au和Ta元素的类Ni离子的双电子复合速率,以及Au元素类Cu离子的电子碰撞激发速率进行了计算。计算结果表明,对于Au类Ni离子的3d10-3d94l5f-3d104l双电子复合过程以及类Cu离子的3d104l-3d94l5f电子碰撞激发过程,当电子温度高于1.0 keV时,电子离子碰撞激发速率随电子温度增加而增加,双电子复合速率随电子温度增加而减小,并且电子碰撞激发对谱线辐射的贡献要比双电子复合大得多。

Adsorption and activation of copper ions on chalcopyrite surfaces:A new viewpoint of self-activation

The adsorption behaviors of copper ions on chalcopyrite surfaces were investigated based on zeta potential measurements, X-ray photoelectron spectroscopy, copper ion adsorption experiments, first-principles calculations, and Hallimond tube cell flotation experiments. The results show that copper ions activate the chalcopyrite as a result of the interactions between copper ions and sulfur on the chalcopyrite surface. This adsorption increases the flotation rate under certain conditions, and this is beneficial for the flotation of chalcopyrite. The copper ions in the flotation pulp are mainly derived from surface oxidation dissolution and the release of fluid inclusions, and these effects enable chalcopyrite to be activated.

Proton-gradient-transfer acid complexes and their catalytic performance for the synthesis of geranyl acetate

Special proton-gradient-transfer acid complexes （PGTACs） in which the bonded protons are not equivalent and have gradients in transfer ability, acidity, and reactivity were reported. The acidity gradient of the protons gave the PGTACs excellent catalytic activity and selectivity in the esterifica- tion of terpenols. These PGTACs are ＂reaction-induced self-separation catalysts＂ and can be easily reused. The kinetics with PGTACs as catalyst in the esterification of geraniol were also studied for use in engineering design.

Feature Selection for SVM Classifiers Based on Discretization

The rough sets and Boolean reasoning based discretization approach (RSBRA) is no t suitable for feature selection for machine learning algorithms such as neural network or SVM because the information loss due to discretization is large. A mo dified RSBRA for feature selection was proposed and evaluated with SVM classifie rs. In the presented algorithm, the level of consistency, coined from the rough sets theory, is introduced to substitute the stop criterion of circulation of th e RSBRA, which maintains the fidelity of the training set after discretization. The experimental results show the modified algorithm has better predictive accur acy and less training time than the original RSBRA.

Mechanism analysis of ions interaction in MgCl_2/LiCl solution and effect of lithium on ammonia precipitation products

Producing magnesium hydroxide is the basic way to utilize magnesium resources of natural brines. However, the effect of lithium on properties of product is always neglected. The interaction between ions in magnesium chloride solution containing lithium was illustrated based on the experimental results, and the effect of lithium on the crystallization of magnesium was clarified. The results of X-ray diffraction（XRD）, scanning election microscope（SEM）, Fourier transform infrared spectroscopy（FTIR）, thermogravimetry analysis（TGA） and laser particle size analysis indicate that the effect of lithium is not obvious on the crystal phase and morphology of the products. But the XRD relative intensity of（001） surface of magnesium hydroxide declines, the specific surface area reduces apparently and the additive mass of lithium affects the heat loss rates of precipitations obviously. Quantum chemical calculations on the interactional systems of Mg（H2O）2＋6 and Li（H2O）＋4 were performed using B3LYP/6-311 G basis set. The results show that when the distance of Mg2＋ and Li＋ is 7-10 , the interaction energy is high and the trend of solvation is strong, which would make hydroxide ions easier to combine with hydrogen ions in ammonia precipitation process. And the absolute value of solvation free energy reduces significantly in MgCl2 solution（1 mol/L） containing lithium ion.

Studies on Biologically Active Principles of Huangqi,Root of Astragalus membranaceous,Isolation and Detection of Constituents Scavenging Superoxide Anion

本文使用黄嘌呤-黄嘌呤氧化酶—鲁米诺化学发光体系和化学发光检测法研究了黄芪中各成分的清除超氧阴离子自由基的能力,以药物抑制发光强度50%的浓度(IC_(50))为指标。经研究证明,黄芪总皂甙部分(N)具有较强的活性,IC_(50)为185μg/ml,再经进一步导向分离并鉴定证明,黄芪甙Ⅲ,Ⅳ和Ⅵ的 IC)_(50)分别为80、50和11μg/ml,从而证明黄芪的抗心力衰竭的有效成分可能为黄芪总皂甙部分。

Temperature-responsive self-separation ionic liquid system of zwitterionic-type quaternary ammonium-KI for CO_2 fixation

A series of zwitterionic‐type quaternary ammoniums(ZTQAs)with varying lengths of alkyl chains combined with KI were synthesized and considered as catalysts for the coupling reaction of CO2 and various terminal epoxides.The prolonged alkyl chain of ZTQAs exhibited temperature‐responsive self‐separation in propylene carbonate(PC).The interaction between ZTQAs and KI was confirmed by X‐ray photoelectron spectroscopy and quantum chemical calculations.This interaction strengthened the nucleophilicity of the I?ion,favoring the catalytic reaction.The 3‐(dimethyltetradecylammonium)propane sulfonate(DTPS)/KI showed an excellent yield of PC(95.1%)at 125°C,1.5 MPa,and 1 mol%loading of catalyst.The precipitate formed spontaneously from the catalytic system,providing high catalytic activity of the homogeneous catalyst,as well as easy recovery of the heterogeneous catalyst.

EPR and DFT Study of the Polycyclic Aromatic Radical Cations from Friedel-Crafts Alkylation Reactions

Electron paramagnetic resonance and electron-nuclear double resonance methods were used to study the polycyclic aromatic radical cations produced in a Friedel-Crafts alkylating sys- tem, with m-xylene, or p-xylene and alkyl chloride. The results indicate that the observed electron paramagnetic resonance spectra are due to polycyclic aromatic radicals formed from the parent hydrocarbons. It is suggested that benzyl halides produced in the Friedel-Crafts alkylation reactions undergo Scholl self-condensation to give polycyclic aromatic hydrocar- bons, which are converted into corresponding polycyclic aromatic radical cations in the presence of AlCl3. The identification of observed two radicals 2,6-dimethylanthracene and 1,4,5,8-tetramethylanthraeene were supported by density functional theory calculations using the B3LYP/6-31G（d,p）//B3LYP/6-31G（d） approach. The theoretical coupling constants support the experimental assignment of the observed radicals.

Kinetic Energy Driven Superconductivity in the Electron Doped CobaltateNa_xCoO_2 · gH_2O

Within the charge-spin separation fermion-spin theory, we show that themechanism of superconductivity in the electron doped cobaltate Na_x CoO_2 · gH_2O is ascribed toits kinetic energy. The dressed fermions interact occurring directly through the kinetic energy byexchanging magnetic excitations. This interaction leads to a net attractive force between dressedfermions, then the electron Cooper pairs originating from the dressed fermion pairing state are dueto the charge-spin recombination, and their condensation reveals the superconducting ground state.The superconducting transition temperature is identical to the dressed fermion pair transitiontemperature, and is suppressed to a lower temperature due to the strong magnetic frustration. Theoptimal superconducting transition temperature occurs in the electron doping concentration δ ≈0.29, and then decreases for both underdoped and overdoped regimes, in qualitative agreement withthe experimental results.

Strategies for h-Adaptive Refinement for a Finite Element Treatment of Harmonic Oscillator Schrodinger Eigenproblem

A Schrodinger eigenvalue problem is solved for the 219 quantum simple harmonic oscillator using a finite element discretization of real space within which elements are adaptively spatially refined. We compare two competing methods of adaptively discretizing the real-space grid on which computations are performed without modifying the standard polynomial basis-set traditionally used in finite element interpolations; namely, （i） an application of the Kelly error estimator, and （ii） a refinement based on the local potential level. When the performance of these methods are compared to standard uniform global refinement, we find that they significantly improve the total time spent in the eigensolver.

Realization of Spin Switch in a Triple-Terminal Double-Quantum-Dot Structure

Electron transport through a triple-terminal double-quantum-dot structure is theoretically studied. By adjusting the chemical potential in leads, two channels in this system are created, and in the presence of magnetic flux the conductances for the two channels present remarkable difference from each other. When the quantum dots are made of ferromagnetic materials, the levels of quantum dots are spin dependent, then spin polarization comes about in the two channels. Furthermore, in some regions spin polarization in the different channels are opposite. We consider that this model can be a device prototype for spin filtering and spin separation.

An experimental study of pyrite bio-leaching as a way to control spontaneous combustion

Bio-leaching of pyrite by native strains of acidophilic bacteria was examined by laboratory scale tests. Three groups of batch trials in agitated flasks and three continuous column leaching tests were performed. The leaching ability and efficiency of native bacteria was greatly improved by adaptation of the bacteria to the test conditions. These cultivated bacteria were then used for the leaching process. The changes in solution pH, Eh, Fe2~ concentration, and sulfate ion concentration were monitored throughout the tests. A portion of the pyritic sulfur is transformed into soluble sulfate ion. The desulfur- ization ratio of＇42.6g was obtained in a flask shaking test and a ratio of 39.4g was obtained during column leaching. A weight gain test was performed on leached and unleached samples by exposing the samples to humid air for several days. A smaller weight gain of the bio-leached samples indicates that removing sulfur from the sulphide ore helps reduce its oxidation rate and the potential for spontaneous combustion.

Effects of Spin Quantum Force in Magnetized Quantum Plasma

Starting from the governing equations for a quantum magnetoplasma including the electron spin -1/2 effects and quantum Bohm potential, we derive Korteweg-de Vries （KdV） equation of the system of quantum magneto- hydrodynamics （QMHD）. The amplitude and width of magnetosonic soliton with different parameters in the system are studied. It is found that the normalized Zeeman energy E plays a crucial role, for E ≥ 1 the amplitude τmξ and the width we of solitary wave all decrease as E increases. That is, the introduction of spin quantum force modifies the shape of solitary magnetosonic waves and makes them more narrower and shallower.

Automatic Control System for Magnetic Separators Based on PLC

To make magnetic separator more excellent in beneficiation, an advanced automatic control system for magnetic separator was designed. This paper designs automatic control system for magnetic separators, combination with PLC and technology of vary frequency. This system can wholly supervise and control the parameters of work course of magnetic separators.

Antioxidative capacity and enzyme activity in Haematococcus pluvialis cells exposed to superoxide free radicals

The antioxidative capacity of astaxanthin and enzyme activity of reactive oxygen eliminating enzymes such as superoxide dismutase (SOD),peroxidase (POD),catalase (CAT) and ascorbate peroxidase (APX) were studied in three cell types of Haematococcus pluvialis exposed to high concentrations of a superoxide anion radical (O2ˉ).The results show that defensive enzymes and astaxanthin-related mechanisms were both active in H.pluvialis during exposure to reactive oxygen species (ROS) such as Oˉ2.Astaxanthin reacted with ROS much faster than did the protective enzymes,and had the strongest antioxidative capacity to protect against lipid peroxidation.The defensive mechanisms varied significantly between the three cell types and were related to the level of astaxanthin that had accumulated in those cells.Astaxanthin-enriched red cells had the strongest antioxidative capacity,followed by brown cells,and astaxanthin-deficient green cells.Although there was no significant increase in expression of protective enzymes,the malondialdehyde (MDA) content in red cells was sustained at a low level because of the antioxidative effect of astaxanthin,which quenched Oˉ2 before the protective enzymes could act.In green cells,astaxanthin is very low or absent;therefore,scavenging of ROS is inevitably reliant on antioxidative enzymes.Accordingly,in green cells,these enzymes play the leading role in scavenging ROS,and the expression of these enzymes is rapidly increased to reduce excessive ROS.However,because ROS were constantly increased in this study,the enhance enzyme activity in the green cells was not able to repair the ROS damage,leading to elevated MDA content.Of the four defensive enzymes measured in astaxanthin-deficient green cells,SOD eliminates Oˉ2,POD eliminates H2O2,which is a by-product of SOD activity,and APX and CAT are then initiated to scavenge excessive ROS.

Automation System for Quality Control in Manufacture of Iodine-125 Sealed Sources Used in Brachytherapy

The objective of this work is to develop an automation system for quality control （QC） in the production of Iodine-125 sealed sources, after undergoing the process of laser beam welding （LBW）. These sources, also known as Iodine-125 seeds are used, successfully, in the treatment of cancer by brachytherapy, with low-dose rates. Each small seed is composed of a welded titanium capsule with 0.8 mm diameter and 4.5 mm in length, containing Iodine-125 adsorbed on an internal silver wire. The seeds are implanted in the human prostate to irradiate the tumor and treat the cancerous cells. The technology to automate the quality control system in the manufacture of lodine-125 seeds consists in developing and associate mechanical parts, electronic components and pneumatic circuits to control machines and processes. The automation technology for Iodine-125 seed production developed in this work employs programmable logic controller （PLC）, step motors, drivers of control, electrical-electronic interfaces, photoelectric sensors, interfaces of communication and software development. Industrial automation plays an important role in the production of Iodine-125 seeds, with higher productivity and high standard of quality, facilitating the implementation and operation of processes with good manufacturing practices （GMP）. Nowadays, the Radiation Technology Centre at IPEN-CNEN/SP imports and distributes 36,000 lodine-125 seeds per year for clinics and hospitals in the whole country. However, the Brazilian potential market is of 8,000 lodine-125 seeds per month. Therefore, the local production of these radioactive seeds has become a priority for the Institute, aiming to reduce the price and increase the supply to the population in Brazil.

Visible-Light-Induced Selective Hydrocarboxylation of Alkynes with Formate

An efficient and sustainable protocol for regioselective hydrocarboxylation of alkynes to construct diverse propionic acid derivatives is disclosed.Under photoinduced conditions,the anti-Markovnikov hydrocarboxylation of alkynes was realized with CO_(2) radical anion in-situ generated from formate as both a carbonyl source and a reductant.The collaboration between photosensitizer and hydrogen atom transfer catalyst promoted the catalytic cycle to work smoothly,giving a broad substrate scope including terminal and internal alkynes.The Giese radical addition of CO_(2) radical anion to the C—C triple bond is the key step to initiate the reaction.

A new approach for recycling arsenic and tin from low-grade tin middlings using a self-sulfurization roasting

Massive amounts of low-grade tin middlings have been produced from tin tailings,in which arsenic and tin are worthy to be recycled.Owing to high sulfur content in these tin middlings,a novel self-sulfurization roasting was proposed to transform,separate and recover arsenic and tin in this research.There was no extra curing agent to be added,which decreased the formation of pollutant S-containing gas.The self-sulfurization process involved a two-stage roasting of reduction followed by sulfurization.First in reduction roasting,FeAsS decomposed to FeS and As and the As then transformed to As_(4)(g)and As_(4)S_(4)(g),via which the arsenic was separated and recovered.The arsenic content in the first residue could be decreased to 0.72 wt.%.Accompanied with it,the FeS was firstly oxidized to Fe_(1−x)S and then to SO_(2)(g)by the coexisted Fe_(2)O_(3),and finally reduced and combined with the independent Fe_(2)O_(3)to form Fe_(1−x)S.In the followed sulfurization roasting,the Fe_(1−x)S sulfurized SnO_(2)to SnS(g),due to which tin could be recovered and its content in the second residue decreased to 0.01 wt.%.This study provided an efficient method to separate and recover arsenic and tin from low-grade tin middlings.

Pulse radiolysis study on gatifloxacin——A fluoroquinolone antibiotic

The reactions between gatifloxacin(GFX) and various one-electron oxidants,such as ˙OH,N3˙,Br2˙ˉ,and SO4˙ˉ,have been studied by pulse radiolysis techniques.The GFX radical anion formed in the reaction of GFX with eaqˉ could either be protonated or deprotonated,and the absorption of GFX radical anion was located at 390 nm.The transient species produced by the reaction of GFX with ˙OH radical shows a broad band in the 380?600 nm region with a shoulder,while the oxidation by N3˙,SO4˙ˉ,and Br2˙ˉ results in an absorption band with λmax = 370 nm.At neutral condition(pH 7),the rate constants of GFX reacting with ˙OH,N3˙,Br2˙ˉ,SO4˙ˉ and eaqˉ are estimated to be 1.0 × 1010,3.1 × 109,2.8 × 109,3.0 × 109,and 1.8 × 1010 dm3 mol?1 s?1,respectively.From the pH dependence on the formation of electron adducts and on the rate constant of GFX with eaqˉ,the pKa of GFX radical anion is estimated to be 5.5 and 9.3.