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211.
Marcus V. P. dos Santos Eduardo C. Aguiar João Bosco P. da Silva Ricardo L. Longo 《Journal of computational chemistry》2013,34(8):611-621
A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm–1) and systems: XH3 (D3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH4 (D4h) with Y = C, Si, and Ge, conformers of RDX, SN2 and E2 reactions, [W(dppe)2(NNC5H10)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc. 相似文献
212.
The adsorption isotherms of H2S in selected adsorbents were determined at 298 K, at relative pressures up to about 0.005, aiming the use of these materials
in the removal of that pollutant from the museums atmosphere. The Dubinin-Astakhov equation adjusts very well the experimental
results, although one cannot interpret the pre-exponential factor w0 as the limiting adsorbed amount. The parameter E, related with the adsorption energy, and the parameter n, that can be associated with the surface heterogeneity of the adsorbents, are correlated and the first is also correlated
with the adsorbed amounts. It was not found any expectable relationship between the adsorbed amounts and textural parameters
of the adsorbents such as the specific surface area or the microporous volume. This points out that the adsorption of H2S is highly specific. In general, 13X and Y sodium zeolites seem to be the most effective adsorbents, but at lowest tested
pressures, near the concentrations found at museums, a pillared clay prepared from a Wyoming montmorillonite seems to be more
efficient. 相似文献
213.
Pereira CF Pimentel MF Galvão RK Honorato FA Stragevitch L Martins MN 《Analytica chimica acta》2008,611(1):41-47
This work presents a comparative study of calibration transfer among three near infrared spectrometers for determination of naphthenes and RON (Research Octane Number) in gasoline. Seven transfer methods are compared: direct standardization (DS), piecewise direct standardization (PDS), orthogonal signal correction (OSC), reverse standardization (RS), piecewise reverse standardization (PRS), slope and bias correction (SBC) and model updating (MU). Two pre-treatment procedures, namely standard normal variate (SNV) and multiplicative scatter correction (MSC), are also investigated. The choice of an appropriate number of transfer samples for each technique, as well as the effect of window size in PDS/PRS and OSC components, are discussed. A broad set of gasoline samples representative of the Northeastern states of Brazil is employed in the investigation. The results show that the use of calibration transfer yields prediction errors comparable to those obtained with complete recalibration of the secondary instrument. Overall, the results point to RS as the best method for the analytical problem under consideration. When storage and/or physical transportation of transfer samples are impractical, MU is more appropriate. The comprehensive investigation carried out in the present work will be of value for practitioners involved in networks of fuel monitoring. 相似文献
214.
Maria Catarina Coutinho Varela da Silva João Luís Maia Figueirinhas 《Liquid crystals》2016,43(1):124-130
A number of polymer dispersed liquid crystal (PDLC) films based on dimethacrylate monomers were synthesised by polymer-induced phase separation (PIPS) using polyethylene glycol p-(1,1,3,3-tetramethylbutyl)-phenyl ether (TX-100) as an additive up to total solution weight of 10% aiming to modify the initial anchorage force of the liquid crystal (LC) molecules to the polymeric matrix. The effects of the addition of this additive to the PDLC films were studied resorting to electro-optical studies. Using a fitting model, several parameters were correlated such as the permanent memory effect (PME), the voltage required to achieve 90% of maximum transmittance (E90), the average elastic constant (K) and the rotational viscosity of the director (γ). The use of TX-100 results on an increase on the PME and γ, and decrease on the E90 and K. 相似文献
215.
216.
Christina C. Roggatz Mercedes González-Wangüemert Hugo Pereira Maria João Rodrigues Manuela Moreira da Silva Luísa Barreira 《Natural product research》2016,30(18):2034-2040
This work reports for the first time the nutritional profile and antioxidant potential of the edible sea cucumber Holothuria arguinensis from the North-eastern Atlantic. H. arguinensis has high levels of protein, with the amino acids profile dominated by alanine, glycine and proline and low lysine/arginine ratios. Its carbohydrate and energetic contents are also low as well as the total lipid levels, although its lipid profile is rich in polyunsaturated fatty acids (PUFA), especially arachidonic, eicosapentaenoic and docosahexaenoic acids. In addition, H. arguinensis has high levels of calcium. The water and ethanol extracts show ability to scavenge free radicals and to chelate copper and iron ions. Our results indicate that H. arguinensis has a balanced nutritional quality suitable for human consumption. In addition, it contains compounds with antioxidant potential; thus its intake can contribute for a healthy and well-balanced diet. 相似文献
217.
218.
A new method for the spectrofluorimetric determination of indium by formation of a fluorescent 1:1 complex with 1,2,4-trihydroxyanthraquinone is proposed. The complex is formed in a mixed, 60:40 v/v acetone-water medium at pH 3.8 provided by an acetic acid-sodium acetate buffer. The calibration graph is linear between 10 and 600 ng/ml. The effect of potential interferents on the determination was assessed and the proposed method was applied to the determination of indium in synthetic samples. 相似文献
219.
We model a feasible experiment involving two interacting microwave cavities with very different quality factors. An excitation is initially present in the high Q cavity. Modeling the environment as linearly coupled oscillators, we find a Zeno-like behavior which should occur when the dissipation constant is large enough as compared to the unitary coupling. 相似文献
220.
da Silva Jussara Vieira Madurro Ana Graci Brito Madurro João Marcos 《Journal of Solid State Electrochemistry》2017,21(7):2129-2139
Journal of Solid State Electrochemistry - This paper reports a new platform for oligonucleotide hybridization, prepared by electropolymerization of 3-hydroxyphenylacetic acid onto gold electrode... 相似文献