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Hernando Quevedo Alberto Sánchez Safia Taj Alejandro Vázquez 《General Relativity and Gravitation》2011,43(4):1153-1165
Using the formalism of geometrothermodynamics, we investigate the geometric properties of the equilibrium manifold for diverse
thermodynamic systems. Starting from Legendre invariant metrics of the phase manifold, we derive thermodynamic metrics for
the equilibrium manifold whose curvature becomes singular at those points where phase transitions of first and second order
occur. We conclude that the thermodynamic curvature of the equilibrium manifold, as defined in geometrothermodynamics, can
be used as a measure of thermodynamic interaction in diverse systems with two and three thermodynamic degrees of freedom. 相似文献
43.
A novel design of Multiplexer–Demultiplexer (MUX–DEMUX) based on index guiding soft glass nematic liquid crystal (NLC) based
photonic crystal fiber coupler is proposed and analyzed. The simulation results are obtained using the full vectorial finite
difference method as well as the full vectorial finite difference beam propagation method. The numerical results reveal that
the proposed MUX–DEMUX of length 3.265 mm can provide low crosstalk better than −20dB with great bandwidths of 40 and 24 nm
around the wavelengths of 1.3 and 1.55 μm, respectively. In addition, the reported MUX–DEMUX has a tolerance of ±3% in its
length which makes the design more robust to the perturbation introduced during the fabrication process. 相似文献
44.
B3LYP and MP2 calculations with the commonly-used 6-31+G(d) basis set predict qualitatively different structures for the Tyr–Gly conformer book1, which is the most stable conformer identified in a previous study. The structures differ mainly in the ψtyr Ramachandran angle (138° in the B3LYP structure and 120° in the MP2 structure). The causes for the discrepant structures are attributed to missing dispersion in the B3LYP calculations and large intramolecular BSSE in the MP2 calculations. The correct ψtyr value is estimated to be 130°. The MP2/6-31+G(d) profile identified an additional conformer, not present on the B3LYP surface, with a ψtyr value of 96° and a more folded structure. This minimum is, however, likely an artefact of large intramolecular BSSE values. We recommend the use of basis sets of at least quadruple-zeta quality in density functional theory (DFT), DFTaugmented with an empirical dispersion term (DFT-D) and second-order Møller-Plesset perturbation theory (MP2 ) calculations in cases where intramolecular BSSE is expected to be large. 相似文献
45.
Abdul Karim‐Talaq Mohammad Abdullah Thamer Hameed Mohammed Affan Alhamdany Khaldun Mohammad Al Azzam Gaidaa Abd Alkareem Talk 《Biomedical chromatography : BMC》2019,33(4)
A method for digestion of light and medium Iraqi crude oils (Basrah and Khanaken oils) using microwave‐induced combustion (MIC) in closed vessels is described for the determination of Hg, Au, Cu, Al, Ca, Co, K, Mg, Si and Sr by inductively coupled plasma optical emission spectrometry (ICP–OES) and Mo, Ti, Mn, Li, Se?1, Rb, Ag, Ba, Pb, As, Cd, Cr, Fe, Ni, V and Zn by inductively coupled plasma mass spectrometry (ICP–MS). Upon using MIC it was possible to obtain lower limits of detection by ICP–MS and also by ICP–OES compared with those obtained by microwave‐assisted digestion. The MIC was the best choice with regard to the possibility of using dilute nitric acid as an absorbing solution, which is important to minimize the interference encountered by ICP–MS and ICP–OES.The physicochemical parameters and some contaminants of crude oil samples were analyzed to classify and assess the quality of the crude oils. This study determines the viability of the use of Fourier transform infrared spectroscopy as an alternativee to traditional petroleum geochemical methods for crude oil characterization. The infrared fingerprints agree with the results obtained from GC–MS analysis. 相似文献
46.
Mohamed M. Elnagar Safia Samir Yasser M. Shaker Ayman A. Abdel‐Shafi Walid Sharmoukh Mohamed S. Abdel‐Aziz Khaled S. Abou‐El‐Sherbini 《应用有机金属化学》2021,35(1)
The synthesis and characterization of Ru (II) terpyridine complexes derived from 4′ functionalized 2,2′:6′,2″‐terpyridine (tpy) ligands are reported. The heteroleptic complexes comprise the synthesized ligands 4′‐(2‐thienyl)‐ 2,2′:6′,2″‐terpyridine) or (4′‐(3,4‐dimethoxyphenyl)‐2,2′:6′,2″‐terpyridine and (dimethyl 5‐(pyrimidin‐5‐yl)isophthalate). The new complexes [Ru(4′‐(2‐thienyl)‐2,2′:6′,2″‐terpyridine)(5‐(pyrimidin‐5‐yl)‐isophthalic acid)Cl2] ( 9 ), [Ru(4′‐(3,4‐dimethoxyphenyl)‐2,2′:6′,2″‐terpyridine)(5‐(pyrimidin‐5‐yl)‐isophthalic acid)Cl2] ( 10 ), and [Ru(4′‐(2‐thienyl)‐2,2′:6′,2″‐terpyridine)(5‐(pyrimidin‐5‐yl)‐isophthalic acid)(NCS)2] ( 11 ) were characterized by 1H‐ and 13C‐NMR spectroscopy, C, H, N, and S elemental analysis, UPLC‐ESI‐MS, TGA, FT‐IR, and UV‐Vis spectroscopy. The biological activities of the synthesized ligands and their Ru (II) complexes as anti‐inflammatory, antimicrobial, and anticancer agents were evaluated. Furthermore, the toxicity of the synthesized compounds was studied and compared with the standard drugs, namely, diclofenac potassium and ibuprofen, using hemolysis assay. The results indicated that the ligands and the complex 9 possess superior anti‐inflammatory activities inhibiting albumin denaturation (89.88–100%) compared with the standard drugs (51.5–88.37%) at a concentration of 500 μg g?1. These activities were related to the presence of the chelating N‐atoms in the ligands and the exchangeable chloro‐ groups in the complex. Moreover, the chloro‐ and thiophene groups in complex 9 produce a higher anticancer activity compared with its isothiocyanate derivative in the complex 11 and the 3,4‐dimethoxyphenyl moiety in complex 10 . Considering the toxicity results, the synthesized ligands are nontoxic or far less toxic compared with the standard drugs and the metal complexes. Therefore, these newly synthesized compounds are promising anti‐inflammatory agents in addition to their moderate unique broad antimicrobial activity. 相似文献
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49.
Nabil Absi Stéphane Dauzère-Pérès Safia Kedad-Sidhoum Bernard Penz Christophe Rapine 《European Journal of Operational Research》2013
This paper introduces new environmental constraints, namely carbon emission constraints, in multi-sourcing lot-sizing problems. These constraints aim at limiting the carbon emission per unit of product supplied with different modes. A mode corresponds to the combination of a production facility and a transportation mode and is characterized by its economical costs and its unitary carbon emission. Four types of constraints are proposed and analyzed in the single-item uncapacitated lot-sizing problem. The periodic case is shown to be polynomially solvable, while the cumulative, global and rolling cases are NP-hard. Perspectives to extend this work are discussed. 相似文献
50.