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1.
Dr. Antonio M. Rodríguez Dr. Pilar Prieto Prof. Antonio de la Hoz Prof. Ángel Díaz-Ortiz D. Raúl Martín Prof. José I. García 《ChemistryOpen》2015,4(3):308-317
The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol−1 and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation. 相似文献
2.
An efficient way of obtaining travelling waves in a periodic fluid system is described and tested. We search for steady states in a reference frame travelling at the wave phase velocity using a first‐order pseudospectral semi‐implicit time scheme adapted to carry out the Newton's iterations. The method is compared to a standard Newton–Raphson solver and is shown to be highly efficient in performing this task, even when high‐resolution grids are used. This method is well suited to three‐dimensional calculations in cylindrical or spherical geometries. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
3.
Neutral Community Theory: How Stochasticity and Dispersal-Limitation Can Explain Species Coexistence
Neutral community theory explains biodiversity, i.e. the coexistence of several species, as the result of a stochastic balance
between immigration and extinction on a local level, and between speciation and extinction on a regional level. The most popular
model, presented by Hubbell in 2001, has seen many analytical developments in recent years, which can be used in model analysis,
model testing and model comparison. We review these developments here, and present alternative derivations and shine previously
unnoticed lights on them. 相似文献
4.
B. G. Konopelchenko L. Martínez Alonso E. Medina 《Theoretical and Mathematical Physics》2007,151(3):820-830
Based on the Lenard relations, we completely classify integrable deformations of general algebraic curves. We construct the
general solution of the Lenard relation from the invariance condition with respect to an element of the Galois group of the
curve. We give some examples and also some associated conservation laws.
__________
Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 151, No. 3, pp. 458–469, June, 2007. 相似文献
5.
Joaquin Barbera Anne-Marie Levelut Mercedes Marcos Pilar Romero Jose Luis Serrano 《Liquid crystals》1991,10(1):119-126
We present a comparative study of various metallomesogenic complexes, using X-ray diffraction methods. For a given ligand linked to different metal atoms (Cu, Ni, VO), the nature of this central atom influences mainly the magnetic susceptibilities of the mesophases. With different ligands, which keep the close neighbourhood of the metal atom unchanged, the apparent length of the mesogenic unit is longer for short ligands than for longer ones. This unexpected behaviour is qualitatively well explained by taking into account the global shape of the different complexes. 相似文献
6.
Flow injection methodology based on sample insertion between two different standard solutions used as carrier streams is described. This approach provides a simple system for continuous recalibration in process control; spectrophotometric and ion-selective electrode procedures are outlined. 相似文献
7.
Automatic detection and identification of shocks in Gaussian state‐space models: a Bayesian approach
An automatic monitoring and intervention algorithm that permits the supervision of very general aspects in an univariate linear Gaussian state–space model is proposed. The algorithm makes use of a model comparison and selection approach within a Bayesian framework. In addition, this algorithm incorporates the possibility of eliminating earlier interventions when subsequent evidence against them comes to light. Finally, the procedure is illustrated with two empirical examples taken from the literature. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
8.
The Aurivillius type oxide Bi1.9Te0.1SrNb1.9Hf0.1O9 has been studied by Perturbed Angular Correlations spectroscopy using 181Ta probes. The spin precession curves were measured from room temperature up to 873 K. Two sites are occupied by probes and the temperature dependence of both indicates a continuous phase transition at about 625 K. One site is ordered while the other is disordered. This situation is analyzed in terms of simple models already applied to perovskites. The transition temperature of the solid solution Bi2−xTexSrNb2−xHfxO9 (with 0≤x≤0.5) shows a strong dependence on composition. 相似文献
9.
A new concept of orthogonality in real normed linear spaces is introduced. Typical properties of orthogonality (homogeneity, symmetry, additivity, ...) and relations between this orthogonality and other known orthogonalities (Birkhoff, Boussouis, Unitary-Boussouis and Diminnie) are studied. In particular, some characterizations of inner product spaces are obtained. 相似文献
10.
Juan F García-Reyes Pilar Ortega-Barrales Antonio Molina-Díaz 《Analytical sciences》2007,23(4):423-428
A combined approach based on solid-phase optosensing and multicommutation principles has been applied to develop a method for the simultaneous analysis of two pharmaceuticals (naproxen and salicylic acid) in biological fluids. The multicommuted flow-through optosensor was based on direct native fluorescence measurements of both analgesics using a non-polar sorbent (C18 silica gel) as a solid sensing zone. The flow system was controlled by Java-written home-made software and designed using three-way solenoid valves for an independent automated manipulation of sample and carrier solutions. Using an optimized sampling time, the method was calibrated in the range of 1 - 25 and 5 - 200 ng mL(-1). The obtained detection limits were 0.3 and 1.3 ng mL(-1) for naproxen and salicylic acid, respectively, with RSD (%) values of better than 2% for both analytes. The proposed methodology was successfully applied to urine, serum and pharmaceutical preparations. Recovery percentages ranging from 96.1 to 104% were obtained for both analytes. 相似文献