Controllable preparation and fluorescence properties of Y and Eu co-doped mesoporous silica

The controllable preparation and forming mechanism of rare-earth Y³⁺ and Eu³⁺ chemically co-doped fluorescent mesoporous silica were studied in detail. Their structures, morphologies, chemical compositions and emission properties were characterized and evaluated by small angle X-ray scattering, nitrogen adsorption/desorption measurements, high resolution transmission electron microscopy, inductive coupled plasma-atomic emission, X-ray photoelectron spectra and fluorescent spectroscopy. The results show that chemical composition of the resultant mesoporous materials were significantly affected by solution acidity condition, and can be effectively adjusted by varying the feed ratio of raw materials at a suitable solution acidity condition. These materials with a well-ordered two-dimensional hexagonal mesoporous structure and high specific surface area exhibit significantly broadened emission band from 526 to 682 nm and the fluorescent emission mechanism and influence of materials structure on optical properties were investigated.     

注聚过程中预交联部分水解聚丙烯酰胺凝胶颗粒的防窜性能

针对地层非均质性所造成的注聚过程中聚合物的窜流,研究了东营预交联凝胶颗粒(DY)和辽河预交联凝胶颗粒(LH)的膨胀性能和封窜性能.结果表明,与LH相比,膨胀倍数合适并具有一定强度和黏弹性的DY具有更好的防窜性能,其突破压力为0.18 MPa/0.09m;二者使得高渗透层和低渗透层的采收率分别提高至20.26%和53.75%.     

Solvothermal Transformation of a Calcium Oleate Precursor into Large‐Sized Highly Ordered Arrays of Ultralong Hydroxyapatite Microtubes

Hydroxyapatite (HAP), a well‐known member of the calcium phosphate family, is the major inorganic component of bones and teeth in vertebrates. The highly ordered arrays of HAP structures are of great significance for hard tissue repair and for understanding the formation mechanisms of bones and teeth. However, the synthesis of highly ordered HAP structure arrays remains a great challenge. In this work, inspired by the ordered structure of tooth enamel, we have successfully synthesized three‐dimensional bulk materials with large sizes (millimeter scale) that are made of highly ordered arrays of ultralong HAP microtubes (HOAUHMs) by solvothermal transformation of calcium oleate precursor. The core–shell‐structured oblate sphere consists of a core that is composed of HAP nanorods and a shell that consists of highly ordered HAP microtube arrays. The prepared HOAUHMs are large: 6.0 mm in diameter and up to 1.4 mm in thickness. With increasing solvothermal reaction time, the HOAUHMs grow larger; the microtubes become more uniform and more ordered. This work provides a new synthetic method for synthesizing highly ordered arrays of uniform HAP ultralong microtubes that are promising for biomedical applications.     

Ab initio investigation of ground‐state properties of group‐12 fluorides

The performance of wavefunction‐based correlation methods in theoretical solid‐state chemistry depends on reliable Hartree–Fock (HF) results for infinitly extended systems. Therefore, we optimized basis sets of valence‐triple‐ζ quality based on HF calculations for the periodic system of group‐12‐metal difluorides. Scalar‐relativistic effects were included in the case of the metal‐ions by applying small‐core pseudopotentials. To assess the quality of the proposed basis sets, the structural parameters, bulk moduli as well as cohesive and lattice energies of the systems were evaluated at the HF and the density functional theory levels. In addition to these two mean‐field approaches and to assess further employment of our basis sets to wavefunction‐based correlation methods we performed periodic local MP2 computations. Finally, the possibilities of pressure induced structural phase transitions occurring in the ZnF₂, CdF₂, and HgF₂ were investigated. © 2014 Wiley Periodicals, Inc.     

Photo-induced Synthesis and Characterization of Poly（methyl methacrylate） Grafted Sodium Salt of Partially Carboxymethylated Guar Gum

Photo-induced graft copolymerization of methyl methacrylate（MMA） onto sodium salt of partially carboxymethylated guar gum（Na-PCMGG, DS = 0.291） was carried out in an aqueous medium using ceric ammonium nitrate（CAN） as photoinitiator to synthesize a novel graft copolymer, Na-PCMGG-g-PMMA, which may find its potential application as a metal adsorbent. The influences of synthesis variables such as concentrations of photoinitiator（CAN）, nitric acid and monomer（MMA） as well as reaction time, temperature and amount of substrate on the grafting yields were studied and the reaction conditions for optimum photo-grafting were evaluated. At optimum concentration, the maximum values of the grafting yields achieved were G = 271.61% and GE = 63.89%. The experimental results were found to be in very good agreement with the proposed kinetic scheme. The photo-graft copolymerization of MMA onto Na-PCMGG（ DS = 0.291） was also carried out in the presence and absence of ultraviolet radiation for studying the efficiency of the photoinitiator. The influence of carboxymethyl groups introduced onto the guar gum molecules with regard to its behavior towards ultra-violet radiation induced grafting with MMA was also investigated. Photo-grafting process was confirmed and the products were characterized with the help of the spectroscopic（1H-NMR and FTIR） and SEM techniques.     

Sulfur/carbon composites prepared with ordered porous carbon for Li-S battery cathode

Ordered porous cabon with a 2-D hexagonal structure,high specific surface area and large pore volume was synthesized through a twostep heating method using tri-block copolymer as template and phenolic resin as carbon precursor.The results indicated the electrochemical performance of the sulfur/carbon composites prepared with the ordered porous carbon was significantly affected by the pore structure of the carbon.Both the specific capacity and cycling stability of the sulfur/carbon composites were improved using the bimodal micro/meso-porous carbon frameworks with high surface area.Its initial discharge capacity can be as high as 1200 mAh·g~(-1) at a current density of 167.5 mA·g~(-1)The improved capacity retention was obtained during the cell cycling as well.     

基于有序介孔碳的氯离子选择性电极的制备及其在手持传感系统中的应用

以有序介孔碳(OMC)球为离子-电子转换层,制备了固态氯离子选择性电极,构建了基于离子敏感的场效应晶体管(ISFET)的手持式传感系统,用于检测人体血清中的氯离子.优化了OMC前驱体的碳化温度,探究了OMC形貌结构对电极传感性能的影响;电极柔性化制备后考察了其在手持系统中对氯离子的检测效果.结果 表明,最优条件下,电极...     

Gaussian basis sets for calculation of spin densities in first-row atoms

Summary The suitability of Gaussian basis sets for ab initio calculation of Fermi contact spin densities is established by application to the prototype first-row atoms B-F having open shell p electrons. Small multiconfiguration self-consistent-field wave functions are used to describe relevant spin and orbital polarization effects. Basis sets are evaluated by comparing the results to highly precise numerical grid calculations previously carried out with the same wave function models. It is found that modest contracted Gaussian basis sets developed primarily for Hartree-Fock calculations can give semiquantitative results if augmented by diffuse functions and if further uncontracted in the outer core-inner valence region.     

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH₃ (–0.499 a.u.), PoH₂ (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system.