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Sahra Balilehvand Seyed Majid Hashemianzadeh SeyedehSaleheh Razavi Hedayat Karimi 《Adsorption》2012,18(1):13-22
A combination of ab initio quantum mechanical (QM) calculations and canonical Monte Carlo (CMC) simulations are employed to
investigate possible usage of single-walled silicon nanotubes (SWSiNTs) as a novel media for hydrogen and methane adsorption
as well as their separation from each other. By fitting the force field, a Morse potential model is selected as an efficient
potential to describe the binding energies between both hydrogen-SiNTs and methane-SiNTs obtained from ab initio calculations.
Then CMC simulations are performed to evaluate the adsorption and separation behaviors of H2 and CH4 on the three different sizes of SiNTs including (5, 5), (7, 7), and (9, 9) SiNTs at ambient temperatures and pressures from
1 up to 10 MPa. As a comparison, the adsorption and separation of H2 and CH4 on the (8, 8) CNTs which are isodiameter with (5, 5) SiNTs are also simulated. Results are indicative of remarkable enhancement
of H2 and CH4 adsorption capacity on the SiNTs compared to the CNTs, which arise from stronger van der Waals (VDW) attractions. In the
case of methane adsorption on SiNTs, the stored volumetric energy exceeds the goal of the US Freedom CAR Partnership by 2010,
which can not be achieved by methane compression at such low pressures. Moreover, simulation results indicate that SiNTs preferentially
adsorb methane relative to hydrogen in their equimolar mixture, which results in efficient separation of these gases from
each other at 293 K. 相似文献
2.
Thales R. de Moura Sahra L. Cavalcanti Paulo R. D. V. de Godoy Elza T. Sakamoto-Hojo Fillipe V. Rocha Eduardo T. de Almeida Victor M. Deflon Antonio E. Mauro Adelino V. G. Netto 《Transition Metal Chemistry》2017,42(6):565-574
Complexes of the type cis-[PdX2(imzt)(PPh3)] {imzt = imidazolidine-2-thione; PPh3 = triphenylphosphine; X = Cl (1), Br (2), I (3), SCN (4)} have been synthesized and characterized by elemental analyses, molar conductance, IR and 1H NMR spectroscopies. The complex 1·MeOH was obtained from the reaction of [PdCl2(CH3CN)2], imidazolidine-2-thione and triphenylphosphine in CHCl3/CH3OH. Complexes 2·MeOH, 3 and 4 were prepared by metathesis of the chlorido ligands in 1 with bromide, iodide and thiocyanate, respectively. Elemental analyses showed good agreement with the expected mononuclear compositions, while the molar conductivities of the complexes in DMF were consistent with their nonelectrolytic nature. NMR spectra confirmed coordination of the imidazolidine-2-thione and triphenylphosphine ligands. Single-crystal X-ray diffraction determination of 1·CH3OH showed that the coordination geometry around PdII is nearly square planar, with the chlorido ligands in a cis configuration. All four complexes have been tested in vitro by XTT assay for their cytotoxicity against human glioblastoma cell line (U87MG). The binding of 1 with guanosine was studied by 1H NMR spectroscopy, revealing that the coordination takes place via N7. 相似文献
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Breakdown and pre‐breakdown cause extensive damage in dielectric oils used in power systems subjected to high voltages. Consequently, several research works are devoted to these phenomena. Related investigations are made very difficult by the numerous influencing parameters and the large number of characteristics of these phenomena. The main goal of the present work was to establish a new electrical model that describes the propagation of streamers in liquid dielectrics for a point‐plane configuration subjected to high‐voltage fields. The novelty consists in the presence of an inductance in the equivalent electrical circuit, which represents the dielectric during the partial discharges characterized by fast variations of current. Criticisms were first made concerning previous electrical models that show some disadvantages. The developed model consists of a series RLC circuit whose element values change during propagation. In particular, the value of the resistance decreases in anticipation of breakdown. The simulation of the developed model gave satisfactory results, similar to experimental ones. For instance, the influence of electrical and geometrical parameters on the current pulses amplitude as well as on the streamers propagation velocity and the quantity of charge and the energy injected were studied. Good agreement was also obtained between the obtained results and experimental ones, which reinforces the validity of the model. 相似文献
4.
Sahra C. Lemos Silmar J. S. Franchi Adelino V. G. Netto Antonio E. Mauro Oswaldo Treu-Filho Regina C. G. Frem Eduardo Tonon de Almeida Cláudia Torres 《Journal of Thermal Analysis and Calorimetry》2011,106(2):391-397
This work describes the synthesis, characterization, and the thermal behavior investigation of four palladium(II) complexes
with general formulae [PdX2(mba)2], in which mba = N-methylbenzylamine and X = OAc− (1), Cl− (2), Br− (3) or I− (4). The complexes were characterized by elemental analysis, infrared vibrational spectroscopy, and 1H nuclear magnetic resonance. The stoichiometry of the complexes was established by means of elemental analysis and thermogravimetry
(TG). TG/DTA curves showed that the thermodecomposition of the four complexes occurred in 3–4 steps, leading to metallic palladium
as final residue. The palladium content found in all curves was in agreement with the mass percentages calculated for the
complexes. The following thermal stability sequence was found: 3 > 2 > 4 > 1. The geometry optimization of 1, 2, 3, and 4, calculated using the DFT/B3LYP method, yielded a slightly distorted square planar environment around the Pd(II) ion made
by two anionic groups and two nitrogen atoms from the mba ligand (N1 and N2), in a trans-relationship. 相似文献
5.
Lima LS Weinert PL Lemos SC Sequinel R Pezza HR Pezza L 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2009,71(5):1999-2004
This paper describes an environmentally friendly method for quantitative determination of ranitidine using diffuse reflectance spectroscopy. This method is based on the reflectance measurements of the colored product produced from the spot test reaction between ranitidine and p-dimethylaminocinnamaldehyde (p-DAC), in acid medium, using filter paper as solid support. Experimental design methodologies were used to optimize the optimal conditions. All reflectance measurements were carried out at 590 nm and the linear range was from 1.42x10(-3) to 3.42x10(-2) mol L(-1), with a correlation coefficient of 0.997. The limit of detection was estimated to be 1.09x10(-3) mol L(-1) (R.S.D.=1.9%). The proposed method was successfully applied to the determination of ranitidine in commercial brands of pharmaceuticals and no interferences were observed from the common excipients in formulations. The results obtained by the proposed method were favorably compared with those obtained by an official procedure at 95% confidence level. Additionally, the method was also applied to the determination of ranitidine in human urine showing excellent recoveries (99.6-100.3%). 相似文献
6.
Faramarz Sahra Gard Maria Belén Daizo Diego Maximiliano Santos Emilia Betty Halac Eleonora Freire María Reinoso Patricia Beatriz Bozzano Silvia Adriana Dominguez Ricardo Jesús Montero 《Surface and interface analysis : SIA》2019,51(10):1001-1017
A wide range of analytical techniques has been used to study an Egyptian funerary mask of the Ptolemaic period (305-30 bc ). Secondary electron (SE) and back-scattering (BS) images, recorded by a scanning electron microscope (SEM), provided a detailed representation of the metallurgical techniques used to construct the gilded mask. It is confirmed, that the golden leaf used to cover the mask is the product of an antique refinery practice, so called, cementation process of naturally occurring alloy of gold and silver, namely electrum. Complementary results of SEM-electron dispersion spectroscopy (EDS) and electron probe microanalysis (EPMA)–wavelength dispersion spectroscopy (WDS) provided chemical compositions of the golden leaf as well as in the plaster base of the mask. X-ray photoemission spectroscopy (XPS) revealed the presence of Au, Ag, Si, S, Cl, Ca, and N, in addition to O and C. Relative concentration of Au/Ag at the surface has been measured by XPS to be 70% to 30%. XPS depth profiling verified silver-enrichment at the surface, as ratio of gold to silver is measured to be 80% to 20% at the depth of 15 nm. XPS chemical mapping images of gold and silver confirmed a rather inhomogeneous character of Au/Ag relative concentration at the surface. The main diffraction peaks in the X-ray diffraction (XRD) spectrum coincide with diffraction peaks of pure gold, silver metals, and magnesium calcite Mg0.03Ca0.97CO3. Whereas, Raman spectroscopy results implied the existence of Ag2S, a tarnishing compound, on the golden area of the mask. 相似文献
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Sahra Azma Ghader Rezazadeh Rasoul Shabani Elnaz Alizadeh-Haghighi 《Acta Mechanica Sinica》2016,32(3):397-405
Viscous damping is a dominant source of energy dissipation in laterally oscillating micro-structures. In micro-resonators in which the characteristic dimensions are compa-rable to the dimensions of the fluid molecules, the assumption of the continuum fluid theory is no longer justified and the use of micro-polar fluid theory is indispensable. In this paper a mathematical model was presented in order to predict the viscous fluid damping in a laterally oscillating finger of a micro-resonator considering micro-polar fluid theory. The coupled governing partial differential equations of motion for the vibration of the finger and the micro-polar fluid field have been derived. Considering spin and no-spin boundary conditions, the related shape functions for the fluid field were presented. The obtained governing differential equations with time varying boundary conditions have been trans-formed to an enhanced form with homogenous boundary conditions and have been discretized using a Galerkin-based reduced order model. The effects of physical properties of the micro-polar fluid and geometrical parameters of the oscillat-ing structure on the damping ratio of the system have been investigated. 相似文献
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