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1.
Y. Benmimoun A. Bouhemadou R. Khenata A. H. Reshak B. Amrani M. Ameri H. Baltache 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):165-171
The results of first-principles theoretical study of the structural,
electronic and optical properties of SrCl2 in its cubic structure, have
been performed using the full-potential linear augmented plane-wave method
plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this
approach both the local density approximation (LDA) and the generalized
gradient approximation (GGA) are used for the exchange-correlation (XC)
potential. Also we have used the Engel-Vosko GGA formalism, which optimizes
the corresponding potential for band structure calculations. We performed
these calculations with and without spin-orbit interactions. Including
spin-orbit coupling cause to lifts the triple degeneracy at Γ point
and a double degeneracy at X point. Results are given for structural
properties. The pressure dependence of elastic constants and band gaps are
investigated. The dielectric function, reflectivity spectra and refractive
index are calculated up to 30 eV. Also we calculated the pressure and volume
dependence of the static optical dielectric constant. 相似文献
2.
Trichloroethylene (TCE) is a toxic, recalcitrant groundwater pollutant. TCE-degrading microorganisms were isolated from various environments. The aerobic bacteria isolated from toluene- and tryptophan-containing media were Pseudomonas sp. strain ASA86 and Burkholderia sp. strain TAM17, respectively; these are necessary for inducing TCE biodegradation in a selective medium. The half-degradation time of TCE to a concentration of 1 mg/L was 18 h for strain ASA86 and 7 days for strain TAM17. While identifying toluene/TCE degradation genes, we found that in strain ASA86, the gene was the same as the todC1 gene product encoding toluene dioxygenase identified in Pseudomonas putida F1, and that in strain TAM17, the gene was similar to the tecA1 gene product encoding chlorobenzene dioxygenase identified in Burkholderia sp. PS12. A novel TCE biosensor was developed using strain ASA86 as the inducer of toluene under aerobic conditions. The TCE biosensor exhibited a linear relationship below 3 ppm TCE. Detection limit of the biosensor was 0.05 ppm TCE. The response time of the biosensor was less than 10 min. The biosensor response displayed a constant level during a 2 day period. The TCE biosensor displayed sufficient sensitivity for monitoring TCE in environmental systems. 相似文献
3.
Laurence Leherte 《Journal of mathematical chemistry》2001,29(1):47-83
Three different methods are applied to generate low resolution molecular electron density (ED) distribution functions: a crystallography-based formalism, an analytical approach which allows the calculation of a promolecular ED distribution in terms of a weighted summation over atomic ED distributions, and a wavelet-based multiresolution analysis approach. Critical point graph representations of the molecular ED distributions are then generated by locating points where the gradient of the density is equal to zero, and further considered for pairwise molecular superpositions of thrombin inhibitors using a Monte Carlo/Simulated Annealing technique. 相似文献
4.
E. Api naniz F. Plazaola J.S. Garitaonandia 《The European Physical Journal B - Condensed Matter and Complex Systems》2003,31(2):167-177
Tight Binding Linear Muffin-Tin Orbital (TB-LMTO) electronic calculations are presented for the magnetic and structural properties
of ordered and disordered FeAl alloys. The total energy, bulk modulus, lattice parameter and magnetic moments of B2, D03 and
B32 ordered structures and A2 disordered structure were calculated for different compositions. The different structures are
obtained by varying the position of Fe and Al atoms in a BCC superstructure. In this way, we examine the order-disorder transition
that takes place in these alloys. Disordered alloys present both larger Fe magnetic moment and lattice parameter than ordered
ones. In this work comparison of the calculated quantities with available experimental results is provided and it can be concluded
that the results are in quantitative agreement with the experimental trends.
Received 7 May 2002 / Received in final form 20 September 2002 Published online 4 February 2003
RID="a"
ID="a"e-mail: eaf@we.lc.ehu.es 相似文献
5.
C. Hébert M. Willinger D.S. Su P. Pongratz P. Schattschneider R. Schlögl 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,28(4):407-414
Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97
were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine
structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss
spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides
mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.
Received 17 December 2001 / Received in final form 19 June 2002 Published online 13 August 2002 相似文献
6.
7.
《Analytical letters》2012,45(3):573-583
Abstract A procedure based on a spot test for salicylate is presented. The method is simple, rugged and is based on the salycilate native fluorescence measurement on the surface of a filter paper by using optical fibers for light conduction. The fluorescence was linear at concentration range of 0.01–0.4 mmol l?1. The relative standard deviation of 5% (n=10) was observed. Detection and quantification limits were 4 and 14 µmol l?1, respectively. The results obtained in pharmaceutical salicylate determinations showed that practically no statistical difference existed with the pharmacopeical method (95% confidence level). The recovery studies in biological samples spiked with salicylic acid at overdose concentration levels showed that the matrix sample did not interfere in the method. 相似文献
8.
A new short synthesis of 5,6-dimethylxanthenone-4-acetic acid (ASA404) is developed. The key steps of the synthesis are dibromination of 3,4-dimethylbenzoic acid, followed by regioselective coupling with 2-hydroxyphenylacetic acid and subsequent cyclodehydration. 相似文献
9.
The effect of chlorinated polyethylene (CPE) on the properties of poly (acrylonitrile-styrene-acrylic) (ASA) was investigated. As an impact modifier, CPE effectively toughened ASA. With the addition of 15 phr CPE, the impact strength increased from 25.1 kJ/m2 to 41.7 kJ/m2. The morphology of the blends exhibited heterogeneous structure and correlated well with the results of impact strength. The glass transition temperature corresponding with ASA remained constant, indicating that CPE did not change the dual-phase structure of ASA. In rheological tests, the enhancement of storage modulus and complex viscosity of ASA, together with Cole-Cole plots, indicated that certain changes in phase structure existed after CPE content exceeded 8 phr. Thermogravimetric analysis results suggested that CPE slightly decreased the onset degradation temperature. Our study showed that CPE, as an impact modifier, can effectively improve the toughness of ASA. 相似文献
10.
采用原位包覆技术制备了无定形硅铝(ASA)包覆Y型分子筛的Y/ASA复合材料。分别以Y/ASA复合材料和工业Y分子筛与ASA的机械混合材料Y-ASA为载体,Ni-W为活性组分,制备了两种负载型催化剂,并考察了两种催化剂的加氢裂化性能,通过XRD、SEM、吸附吡啶的原位红外光谱和N2吸附-脱附对载体和催化剂进行了表征。结果表明,Y/ASA载体和Ni-W/Y/ASA的总酸量较低,但强酸量和强弱酸比例均高于Y-ASA和Ni-W/Y-ASA,Y/ASA载体和Ni-W/Y/ASA催化剂拥有更大的介孔比表面积、孔容及平均孔径。正癸烷的加氢裂化反应结果表明,Ni-W/Y/ASA催化剂上正癸烷的转化率和中间组分(C5~9)收率比Ni-W/Y-ASA催化剂分别高7.6 %和12.4 %。 相似文献