Correlated n1,3S states for coulomb three‐body systems

n^1,3S (n = 1 ? 4) states for atomic three‐body systems are studied with the Angular Correlated Configuration Interaction method. A recently proposed angularly correlated basis set is used to construct, simultaneously and with a single diagonalization, ground and excited states wave functions which: (i) satisfy exactly Kato cusp conditions at the two‐body coalescence points; (ii) involve only linear parameters; (iii) show a fast convergency rate for the energy; and (iv) form an orthogonal set. The efficiency of the method is illustrated by the study a variety of three‐body atomic systems [m m m] with two negatively charged light particles, with diverse masses m and m, and a heavy positively charged nucleus m. The calculated ground 1¹S and excited n^1,3S (n = 2 ? 4) state energies are compared with those given in the literature, when available. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Electron affinity of exotic systems under Debye plasma

Electron affinity of plasma embedded muonium (μ⁺e^?) and pionium (π⁺e^?) has been estimated using a general three‐body formalism within variational framework. Electron correlation is taken care of using extended Hylleraas basis sets. The stability of the three‐body systems have been studied under the Debye screening model of the plasma, which changes the Coulombic potential to the screened Coulomb one. The electron affinity of the muonium and pionium is maximum for free systems, and it decreases gradually toward zero with increase of the plasma strength, which tends to push the three‐body system toward gradual instability. The electron correlation contribution to the affinity has been analyzed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

Electrical Properties of HeLa Cells Based on Scalable 3D Interdigital Electrode Array

This study analyzed the electrical properties of a multiple‐cells using the electric cell‐substrate impedance sensing, a scalable three‐dimensional electrode array and an equivalent circuit model (ECM). The experimental results validated the accuracy and validity of the extraction method for the ECM. The ECM simulation results using the electrical properties extracted by measuring 52 HeLa cells successfully forecasted the impedance magnitudes and phases for 15, 29, 78, and 98 HeLa cells. Comparing the ECM simulations and measurements, the maximum average errors in magnitude and phase were 3.06 % and 4.67 %, suggesting the number of HeLa cells can be classified by their electrical properties.     

Capillary electrophoresis coupled with in‐column fiber‐optic laser‐induced fluorescence detection for the rapid separation of neodymium

In this study, in‐column fiber‐optic (ICFO) laser‐induced fluorescence (LIF) detection technique is coupled with capillary electrophoresis (CE) for the rapid separation of neodymium for the first time. The effects of buffer concentration, buffer pH, and separation voltage on the CE behaviors, including electrophoretic efficiency and detection sensitivity, are investigated in detail. Under the optimal condition determined in this study (15 mM borate buffer, pH 10.50, separation voltage 24 kV), neodymium could be separated effectively from the neighboring lanthanides (praseodymium and samarium) within several minutes, and the limit of detection for neodymium is estimated to be at the ppt level. The ICFO‐LIF‐CE system assembled in this study exhibits unique performance characteristics such as low cost and flexibility. Meanwhile, the separation efficiency and detection sensitivity of the assembled CE system are comparable to or somewhat better than those obtained in the previous traditional CE systems, indicating the potential of the assembled CE system for practical applications in the fields of spent nuclear fuel analysis, nuclear waste disposal/treatment, and nuclear forensics.     

Raman spectroscopic study of the molecular structure of the uranyl mineral zippeite from Jáchymov (Joachimsthal), Czech Republic

Raman spectra at 298 and 77K and infrared spectra of the uranyl sulfate mineral zippeite from Jáchymov (Joachimsthal), Czech Republic, K(0.6)(H(3)O)0.4[(UO(2))6(SO(4))3(OH)7].8H2O, were studied. Observed bands were tentatively attributed to the (UO(2))2+ and (SO(4))2- stretching and bending vibrations, the OH stretching vibrations of water molecules, hydroxyls and oxonium ions, and H(2)O, oxonium, and delta U-OH bending vibrations. Empirical relations were used for the calculation of U-O bond lengths in uranyl R (A)=f(nu(3) or nu(1)(UO(2))2+). Calculated U-O bond lengths are in agreement with U-O bond lengths from the single crystal structure analysis and those inferred for uranyl anion sheet topology of uranyl pentagonal dipyramidal coordination polyhedra. The number of observed bands supports the conclusion from single crystal structure analysis that at least two symmetrically distinct U6+ (in uranyls) and S6+ (in sulfates), water molecules and hydroxyls may be present in the crystal structure of the zippeite studied. Strong to very weak hydrogen bonds present in the crystal structure of zippeite studied were inferred from the IR spectra.     

现代测试技术在地球化学勘查中的应用

上世纪80年代以后进行的1∶20万水系沉积物扫面,个别元素分析质量不稳定,达不到设计要求,如镉、钴、铜、镧.利用大型分析仪器为手段,建立了稀有、稀散、稀土和铂族元素的测试方法,分析数据符合地球化学填图的要求,为地质找矿工作新的突破做出贡献.     

Cobalt‐based metal coordination polymers with 4,4′‐bipyridinyl groups: highly efficient catalysis for one‐pot synthesis of 3,4‐dihydropyrimidin‐2(1H)‐ones under solvent‐free conditions

Three new metal coordination complexes, namely [Co(BPY)₂(H₂O)₂](BPY)(BS)₂(H₂O)₄ ( 1 ), [Co(BPY)₂(H₂O)₄](ABS)₂(H₂O)₂ ( 2 ) and [Co(BPY)(H₂O)₄](MBS)₂ ( 3 ) (BPY = 4,4′‐bipyridine, BS = phenylsulfonic acid, ABS = p‐aminobenzenesulfonic acid, MBS = p‐methylbenzenesulfonic acid), were obtained under hydrothermal conditions. Complexes 1 , 2 , 3 were structurally characterized using single‐crystal X‐ray diffraction and infrared spectroscopy. All of them display low‐dimensional motifs: complex 1 displays a two‐dimensional structure; and complexes 2 and 3 exhibit a one‐dimensional tape structure. Through strong intermolecular hydrogen bonding interactions and weak packing interactions, all of them further stack to generate a three‐dimensional supramolecular architecture. Catalysts 1 , 2 , 3 were involved in the green synthesis of a variety of 3,4‐dihydropyrimidin‐2(1H)‐ones under solvent‐free conditions through Biginelli reactions. The corresponding catalytic product was obtained in quantitative yields (99%) under eco‐friendly synthesis conditions for the variety of reactions. Catalysts 1 , 2 , 3 exhibit excellent efficiency for the desired product, and their catalytic performance shows the following order: 2  >  1  ≈  3 , which can be ascribed to the hydrophobic interactions of different phenylsulfonate groups. The catalytic performance for the Biginelli reaction is not only dependent on the selected solvents, but also inversely proportional to the polarities of the solvents. Copyright © 2016 John Wiley & Sons, Ltd.     

Use of NIRS technology with a remote reflectance fibre-optic probe for predicting major components in bee pollen

In the present work, we study the use of near infra-red spectroscopy (NIRS) technology together with a remote reflectance fibre-optic probe for determination of the major components in bee pollen. The method allows immediate control of the bee pollen without prior sample treatment or destruction through direct application of the fibre-optic probe to the sample.The regression method employed was modified partial least squares (MPLS). The calibration results obtained using 45 samples of bee pollen allowed the measurement of protein, moisture, ash, reducing sugars, and pH with multiple correlation coefficients (RSQ) and prediction corrected standard errors (SEPC) of 0.91, 0.56% for protein, of 0.78 and 0.49% for moisture; 0.92 and 0.049% for ash; 0.81 and 1.32 g of glucose/100 g of bee pollen; 0.84 and 0.15 for pH, respectively.The prediction capacity of the pattern was checked by applying it to samples of unknown pollen in external validation.     

Extraordinary transport behavior of gases in isothermally annealed poly(4‐methyl‐1‐pentene) membranes

Poly(4‐methyl‐1‐pentene) (PMP) membranes were modified through isothermal annealing to investigate the change of their crystalline structure and rigid and mobile amorphous fractions (RAF and MAF), assuming a three‐phase model, affected the gas transport behavior. The crystalline structure was characterized by wide‐angle X‐ray diffraction (WAXD) and small‐angle X‐ray scattering (SAXS) techniques, and the free volume properties were analyzed by positron annihilation lifetime spectroscopy. Compared with the pristine membrane, the annealed membranes show higher crystallinity; the crystals undergo partial structural change from form III to form I. The lamellar crystal thickness, rigid amorphous fraction thickness, and long period in the lamellar stacks increase with crystallinity. The annealed PMP membranes exhibit higher permeability due to the increase in larger size free volumes in MAF and higher selectivity due to the increase in smaller size free volumes in RAF, respectively. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2368–2376     

A three‐dimensional mixed‐valence CuII/CuI coordination polymer constructed from biphenyl‐3,4′,5‐tricarboxylate and 1,4‐bis(1H‐imidazol‐1‐yl)benzene ligands

Coordination polymers (CPs) built by coordination bonds between metal ions/clusters and multidentate organic ligands exhibit fascinating structural topologies and potential applications as functional solid materials. The title coordination polymer, poly[diaquabis(μ₄‐biphenyl‐3,4′,5‐tricarboxylato‐κ⁴O³:O^3′:O^4′:O⁵)tris[μ₂‐1,4‐bis(1H‐imidazol‐1‐yl)benzene‐κ²N³:N^3′]dicopper(II)dicopper(I)], [Cu^II₂Cu^I₂(C₁₅H₇O₆)₂(C₁₂H₁₀N₄)₃(H₂O)₂]_n, was crystallized from a mixture of biphenyl‐3,4′,5‐tricarboxylic acid (H₃bpt), 1,4‐bis(1H‐imidazol‐1‐yl)benzene (1,4‐bib) and copper(II) chloride in a water–CH₃CN mixture under solvothermal reaction conditions. The asymmetric unit consists of two crystallographically independent Cu atoms, one of which is Cu^II, while the other has been reduced to the Cu^I ion. The Cu^II centre is pentacoordinated by three O atoms from three bpt³⁻ ligands, one N atom from a 1,4‐bib ligand and one O atom from a coordinated water molecule, and the coordination geometry can be described as distorted trigonal bipyramidal. The Cu^I atom exhibits a T‐shaped geometry (CuN₂O) coordinated by one O atom from a bpt³⁻ ligand and two N atoms from two 1,4‐bib ligands. The Cu^II atoms are extended by bpt³⁻ and 1,4‐bib linkers to generate a two‐dimensional network, while the Cu^I atoms are linked by 1,4‐bib ligands, forming one‐dimensional chains along the [20] direction. In addition, the completely deprotonated μ₄‐η¹:η¹:η¹:η¹ bpt³⁻ ligands bridge one Cu^I and three Cu^II cations along the a (or [100]) direction to form a three‐dimensional framework with a (10³)₂(10)₂(4².6.10².12)₂(4².6.8².10)₂(8) topology via a 2,2,3,4,4‐connected net. An investigation of the magnetic properties indicated a very weak ferromagnetic behaviour.