Crystal structure of a new organic dihydrogenomonophosphate (C6H8N3O)2(H2PO4)2

Chemical preparation, X-ray single-crystal, thermal behavior, and IR spectroscopy investigations are given for a new organic cation dihydrogenomonophosphate (C₆H₈N₃O)₂(H₂PO₄)₂ (denoted IAHP) in the solid state. This compound crystallizes in the orthorhombic space group P2₁2₁2₁. The unit cell dimensions are: a = 7.422(3) Å, b = 12.568(5) Å, c = 20.059(8) Å with V = 1871.1(13) Å³ and Z = 4. The structure has been solved using direct method and refined to a reliability R factor of 0.029. The atomic arrangement can be described as inorganic layers of H₂PO₄⁻ anions between which are located the organic groups (C₆H₈N₃O)⁺ through multiple hydrogen bonds.     

Geometric isomerism of layered complexes of uranyl selenates: Synthesis and structure of (H3O)[C5H14N]2[(UO2)3(SeO4)4(HSeO4)(H2O)] and (H3O)[C5H14N]2[(UO2)3(SeO4)4(HSeO4)(H2O)](H2O)

New uranyl selenates with organic cations (H₃O)[C₅H₁₄N]₂[(UO₂)₃(SeO₄)₄(HSeO₄)(H₂O)] (I) and (H₃O)[C₅H₁₄N]₂[(UO₂)₃(SeO₄)₄(HSeO₄)(H₂O)](H₂O) (II) were synthesized by evaporation of aqueous solutions and studied. Compound I has monoclinic symmetry, space group C2/c, a = 16.7572(13), b = 11.7239(12), c = 19.0490(13) Å, β = 98.875(6)°, V = 3697.6(5) ų, Z = 4. The crystal structure was solved by the direct method and refined to R ₁ = 0.085 for 2868 reflections with |F _hkl | ≥ 4σ|F _hkl |. Compound II has monoclinic symmetry, space group P2₁/n, a = 10.8252(10), b = 19.0007(10), c = 18.6463(15) Å, β = 100.324(7)°, V = 3773.2(5) ų, Z = 4. The crystal structure was solved by the direct method and refined to R ₁ = 0.084 for 5721 reflections with |F _hkl | ≥ 4σ|F _khl |. The structures of I and II are based on layered complexes [(UO₂)₃(SeO₄)₄(HSeO₄)(H₂O)]^3? formed by combination of uranyl pentagonal bipyramids and selenate tetrahedra. H₃O⁺ cations, water molecules, and protonated methylbutylamine cations are located in the interlayer space. Geometric isomerism of two-dimensional complexes [(UO₂)₃(SeO₄)₅(H₂O)] in the structures of uranyl selenates was found and described.     

Synthesis and structural study of new potassium uranyl selenates K2(H5O2)(H3O)[(UO2)2(SeO4)4(H2O)2](H2O)4 and K3(H3O)[(UO2)2(SeO4)4(H2O)2](H2O)5

Single crystals of new uranyl selenates K₂(H₅O₂)(H₃O)[(UO₂)₂(SeO₄)₄(H₂O)₂](H₂O)₄ (1) and K₃(H₃O)[(UO₂)₂(SeO₄)₄(H₂O)₂](H₂O)₅ (2) were prepared by isothermal evaporation at room temperature. The crystal structure of 1 was solved by the direct method [C2/c, a = 17.879(5), b = 8.152(5), c = 17.872(5) Å, β = 96.943(5)°, V = 2585.7(19) ų, Z = 4] and refined to R ₁ = 0.0449 (wR ₂ = 0.0952) for 2600 reflections with |F _o| ≥ 4σ _F . The structure of 2 was solved by the direct method [P2₁/c, a = 17.8377(5), b = 8.1478(5), c = 23.696(1) Å, β = 131.622(2)°, V = 2574.5(2) ų, Z = 4] and refined to R ₁ = 0.0516 (wR ₂ = 0.1233) for 4075 reflections with |F _o| ≥ 4σ _F . The structures of 1 and 2 are based on [(UO₂)₂(SeO₄)₄(H₂O)₂]^4? layers. The charge of the inorganic layer is compensated by potassium and oxonium ions arranged in the interlayer space. Each K ion is surrounded by seven O atoms belonging to uranyl selenate layers and water molecules, so that it binds with each other the adjacent uranyl selenate structural elements.     

Aspects of selecting the mode of mixing in CO2 + N2 + H2O gasdynamic lasers

Recommendations are made with regard to selection and organization of operating modes in gasdynamic lasers, viz., the mixing of excited nitrogen with a CO₂ + H₂O mixture.Notation T₀ stagnation temperature of the main stream - P₀ stagnation pressure of the main stream - weak-signal gain - W/G specific energy output - molar concentration - T_i vibrational temperatures of CO₂ - N_Ma,N₂ Mach number of the main stream at the mixing site - N_Ma,CO₂ Mach number of the injected stream at the mixing site - T₀,CO₂ temperature in the plenum chamber of the injected stream Translated from Inzhenerno-Fizicheskii Zhurnal, Vol. 42, No. 1, pp. 42–46, January, 1982.     

Zn(C7H7N2O4)2制备及其吸附脱硫性能研究

经过酯交换、水解两步反应制备了有机配体1,3-二乙酸咪唑.利用溶剂热法以硝酸锌为金属源制备了金属-有机框架材料Zn(C7H7N2O4)2,并对其进行了温度优化、时间优化以及反应物比例优化,采用了X射线衍射(XRD)对其进行了表征分析.同时采用以苯并噻吩为模型化合物,在相同条件下进行吸附脱硫效果评价.实验结果表明:M-2/T-120/t-72显示出最佳的吸附脱硫性能.     

Study on energy transfer and energy migration of Ca2Gd8(SiO4)6O2:Dy3+ phosphor films

Being a kind of rare-earth-metal silicate with oxidapatite structure, Ca2R8(SiO4)6O2 (R = Y, Gd, La) is a promising material doped with rare earth, and widely used as phosphors. In this thesis, Ca2Gd8(SiO4)6O2:Dy3+ films were prepared by the sol-gel method. X-ray diffraction (XRD), atomic force microscopy (AFM), photoluminescence (PL) spectra, and lifetimes were used to characterize the resulting films. AFM study indicated that the phosphor films consisted of 120 nm homogeneous particles. By combining the model of Burshtein for donor-donor migration and the V-F-B model for donor-acceptor energy transfer, the experimental luminescence decay curve of 6P(J) state of Gd3+ was re-simulated. It is found that concentration quenching of Gd3+ can be due to the result of the joint action of donor-donor (Gd3+-Gd3+) energy migration and donor-acceptor (Gd3+-Dy3+) energy transfer.     

新型荧光材料二水合-[N,N,-双(2-苯胺基)乙二酰胺] 合锌的合成与表征

合成了新型荧光材料二水合-[N,N,-双(2-苯胺基)乙二酰胺]合锌,并用元素分析、红外、紫外、核磁共振等进行了表征,通过对其荧光性能的研究,证明该化合物是一种较好的新型荧光材料。     

Structure of hydrogeno bis (dihydrogeno diphosphonate) trithallium: T13H(H2CH2P2O6)2

T1₃H(H₂CH₂P₂O₆)₂ was found to be monoclinic B2/b, a = 10.736 (6) Å, b = 12.382 (7) Å, c = 11.527 (4) Å, γ = 106.11 (5)°, Z = 4. The structure was solved with MULTAN and refined to R(Fo) = 0.063 for 1500 reflections measured with MoKα radiation. This structure can be described as a succession, parallel to the (100) plane, of diphosphonate groups and thallium ions layers.Hydrogen bondings are found between the diphosphonate groups' layers. This bonding conduct to the formation of anionic group (H₂CH₂P₂O₆HH₂CH₂P₂O₆)³⁻ analogous to the (H₂P₂O₇HH₂P₂O₇)³⁻ complex anion.     

The two-photon excitation of SiO(2)-coated Y(2)O(3):Eu(3+) nanoparticles by a near-infrared femtosecond laser

In order to improve the photoluminescence property of Eu(3+)-doped nanoparticles, Y(2)O(3):Eu(3+) nanoparticles were synthesized using the Pechini-type sol-gel method, then coated with SiO(2) shells by using the St?ber method for different coating times. The SiO(2)-coated nanoparticles were characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy and Raman spectroscopy, and their photoluminescence spectra were recorded under 800?nm femtosecond laser excitation. The results indicate that a two-photon simultaneous absorption upconversion luminescence is obtained, and their upconversion luminescence intensities are further enhanced after the surfaces of the nanoparticles are coated with different thickness SiO(2) shells. Compared to the upconversion luminescence intensity of non-coated nanoparticles at 611?nm, the upconversion luminescence intensities of SiO(2)-coated Y(2)O(3):Eu(3+) nanoparticles with coating times of 60, 90 and 120?min were enhanced by 3.30, 3.96 and 4.13 times, respectively. This can be attributed to the contributions of the increased amounts of Eu(3+) ions populated at the (5)D(0) level on the surfaces of the nanoparticles because the cooperative ligand fields between the Y(2)O(3) core and non-crystalline SiO(2) shell interfaces activate the 'dormant' Eu(3+) ions near or on the surfaces of the nanoparticles. From a Judd-Ofelt (J-O) theory analysis, the coated shell structures can improve the radiative quantum efficiencies of Eu(3+)-doped nanoparticles. It is therefore concluded that more intense red upconversion luminescence with high radiative quantum efficiencies can enable the SiO(2)-coated Y(2)O(3):Eu(3+) nanoparticles to have the great potential to be used as a fine resolution phosphor.     

Parallel O(N) tight-binding molecular dynamics of polyethylene and compressed methane

A molecular dynamics program has been written that is based on a quantum mechanical (tight-binding) treatment of the valence electrons. A new algorithmic approach to the solution of the tight-binding equations has been employed that (i) naturally leads to a very efficient parallel implementation; and (ii) is O(N), where the computational effort scales linearly with respect to the number of atoms N. Both very high single node performance as well as significant parallel speedup are obtained on the Silicon Graphics Origin 2000, IBM RS/6000 SP, and Intel TFLOPS parallel computers. Polymer simulations of size up to C3072H6250 (18 538 valence electrons) were included in the benchmark calculations. A parallel speedup of 400, relative to a single processor, was obtained using 768 processors on the TFLOPS computer. Sustained molecular dynamics simulations of the dissociation of a dense methane fluid and of stress–strain in a large hydrocarbon polymer are presented. The dissociation of methane into elemental carbon and molecular hydrogen is studied for fixed volume and eight different temperatures using a 128-molecule (1024 valence electrons) simulation cell and trajectories of length up to 6.6 ps (13 200 time steps). The nature and structure of the final dissociation products are probed with pair correlation function, cluster, and nearest-neighbor analyses. These results are compared with shock-compression experiments, chemical equilibria calculations, and an ab initio molecular dynamics simulation. In the second application, a calculation of the stress–strain curve for an amorphous simulation cell of polyethylene (single-chain C1000H2002, 6002 valence electrons) is described, where a trajectory of length 12 ps (12 000 timesteps) was generated. This revised version was published online in July 2006 with corrections to the Cover Date.     

a—C：H（N）薄膜的生物相容性

采用射频－直流等离子增强化学气相沉积法用Ｃ２Ｈ２与Ｎ２的混合气体制备了ａ－Ｃ：Ｈ（Ｎ）薄膜,用动物急性实验法和细胞毒性实验法研究了ａ－Ｃ：Ｈ（Ｎ）薄膜的生物相容性。结果表明,ａ－Ｃ：Ｈ（Ｎ）薄膜的生物相容性优于常用生物材料纯Ｔｉ,且能为细胞的生长提供合适的生长表面。     

Crystallization of AlPo4-5 from a system-1.5 (C3H7)3N.1.0Al2O3.1.0 P2O5. 40.0 H2O : Characterization of the products of crystallization

Crystallization of AlPO₄-5 from a gel of composition 1.5 Pr₃N (tripropylamine)· 1.0 Al₂O₃· 1.0 P₂O₅· 40.0 H₂O has been investigated by carrying out the hydrothermal synthesis of the crystalline aluminophosphate in a closed stainless steel pressure bomb at 423 K for different durations of the crystallization (0–48 h). The solid products obtained during the course of crystallization have been characterized thoroughly for their crystallinity (as AlPO₄-5), crystal size and morphology, N₂-sorption capacity (at 78 K and relative pressure of 0.3), thermal analysis, site energy distribution by TPD of pyridine, acidity by chemisorption of pyridine at 673 K and also for their catalytic activity in cumene cracking and o-xylene isomerization reactions at 673 K. The aluminophosphate formed at the different crystallization periods differ from each other largely in these properties. The optimum crystallization period for the synthesis of AlPO₄-5 is about 24 h.     

Dumbbell-like PtPd-Fe(3)O(4) Nanoparticles for Enhanced Electrochemical Detection of H(2)O(2)

Dumbbell-like Pt(x)Pd(100-x)-Fe(3)O(4) nanoparticles (NPs) were synthesized and studied for electrocatalytic reduction and sensing of H(2)O(2). In 0.1 M phosphate buffered saline (PBS) solution, the 4-10 nm Pt(x)Pd(100-x)-Fe(3)O(4) NPs showed the Pt/Pd composition-dependent catalysis with Pt(48)Pd(52)-Fe(3)O(4) NPs having the best activity. The Pt(48)Pd(52)-Fe(3)O(4) NPs were tested for H(2)O(2) detection, and their H(2)O(2) detection limit reached 5 nM, which was suitable for monitoring H(2)O(2) generated from Raw 264.7 cells. These dumbbell-like PtPd-Fe(3)O(4) NPs are the most sensitive probe ever reported and can be used to achieve real-time quantitative detection of H(2)O(2) in biological environment for biological and biomedical applications.     

Nucleation studies in supersaturated aqueous solutions of (NH4)H2PO4 doped with (NH4)2C2O4·H2O

Induction periods were measured for various supersaturated aqueous solutions of ammonium dihydrogen orthophosphate doped with ammounium oxalate monohydrate by the direct vision method. Various critical nucleation parameters were calculated based on classical theory for homogeneous crystal nucleation and the results reported and discussed. The critical nucleation parameters increased with increase in doping concentration.     

Pilot-scale peroxidation (H2O2) of sewage sludge

Municipal and industrial wastewater treatment plants produce large amounts of sludge. This excess sludge is an inevitable drawback inherent to the waste activated sludge process. Both the reduction of the amount of sludge produced and improving its dewaterability are of paramount importance. Novel pre-treatment processes have been developed in order to improve sludge dewatering, handling and disposal. This paper discusses the oxidation process utilising the catalytic activation of H(2)O(2) by iron salts, referred to as Fenton's reagent. In previous work, the authors described the experimental laboratory results of H(2)O(2)-oxidation of thickened sludge. Based upon the optimum conditions obtained in these laboratory tests, pilot-scale experiments are conducted. Peroxidation under its optimum conditions, i.e. (i) through addition of 25 g H(2)O(2) kg(-1) DS (dry solids content), (ii) in the presence of 1.67 g Fe(2+)-ions kg(-1) DS, (iii) at pH 3, and (iv) at ambient temperature and pressure, significantly reduces the amounts of sludge and improves the product quality: the amount DS per equivalent inhabitant per day (DS/IE.d) was reduced from 60 to 33.1 g DS/IE.d and the percentage DS of the sludge cake was 47%, which is high compared with the 20-25% achieved in a traditional sludge dewatering facility. An economic assessment for a wastewater treatment plant of 300,000 IE confirms the benefits. Considering the fixed and variable costs and the savings obtained when the sludge is incinerated after dewatering, a net saving of approx. 950,000 Euro per year or 140 Euro per ton DS can be expected.     

[Cu(1,4-C4H12N2)2(ClO4)2]n(H2O)2n,a novel butane-1,4-diamine-bridged two-dimensional copper(II) square network: Synthesis,structure, and magnetic properties

A novel butane-1,4-diamine-bridged copper(II) compound was synthesized via solvent diffusion route with high yield. Each copper is coordinated by four butane-1,4-diamine ligands, each of which in turn links with two copper atoms to form a two-dimensional (2D) square network. Interestingly, the title compound features a cross-linking rhombic channel (ca. 5.06 × 14.73 Å) parallel to the crystallographic b axis. And magnetic result measured indicates the presence of localized unpaired electrons in the structure and thus the cupric Cu(II) state.     

Electron energy loss spectroscopy of nano-scale CrAlYN/CrN-CrAlY(O)N/Cr(O)N multilayer coatings deposited by unbalanced magnetron sputtering

The nano-scale chemical distribution and microstructure of a nitride based wear and oxidation resistant coating prepared by unbalanced magnetron sputtering was investigated. The coating consisted of multilayers of CrAlYN/CrN with a partially oxidised CrAlY(O)N/Cr(O)N oxy-nitride surface layer. The multilayer period of both the nitride and oxy-nitride layers was 3.8 ± 0.2 nm. Nano-scale chemical analysis and imaging was performed using sub-nanometer resolution electron energy loss spectroscopic profiling in a spherical aberration corrected scanning transmission electron microscope. Experimentally determined fine edge structure in electron energy loss spectra were in good agreement with theoretically determined spectra, calculated using electron density functional theory. This analysis indicated the CrN layers to be near stoichiometric with a relative Cr/N ratio of 1.05 ± 0.1 while for the CrAlYN layers the best match between the direct chemical analysis and the simulated edges was (Cr_0.5Al_0.5)N. A diffuse interface, ∼ 1 nm wide was observed between the CrAlYN and CrN layers. For the outermost oxy-nitride layer, the chromium to nitrogen ratio remains approximately constant though out the layer, while the aluminium decreases as a function of increasing oxygen content.     

Absorption spectroscopy of N(2)O with phase-diffusion-noise sidebands on a lead-salt tunable diode laser

The broad phase-diffusion-noise spectrum of a lead-salt tunable diode laser (TDL) has been exploited for the detection of absorbances produced from low-pressure N(2)O vapor in the 4.47-μm spectral region. This effect has previously been observed in the detection of electronic transitions in rubidium, cesium, and molecular oxygen with anAlGaAs TDL operating in the 0.700-0.800-μm region. For the first time to our knowledge, this paper presents evidence of this phenomenon when a midinfrared rovibrational absorption line is monitored. The technique is also compared with traditional TDL spectroscopic methods for its applicability to trace-vapor monitoring.