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排序方式: 共有118条查询结果,搜索用时 15 毫秒
1.
Ahmed Waqar Chowdhury Z. Z. Kazi S. N. Johan MR. Akram Naveed Oon C. S. Abdelrazek Ali H. 《Journal of Thermal Analysis and Calorimetry》2021,144(4):1517-1534
Journal of Thermal Analysis and Calorimetry - In recent decades, the growth of heat transfer using nanomaterials in the conventional base fluid has caught the attention of researchers... 相似文献
2.
In quasi-steady operation, convection currents in a Bridgmandevice, used for producing a semi-conductor crystal, createinhomogeneities that may make the crystal unusable. It has oftenbeen suggested that additional forces due to rotation or magnetismmight be efficacious in reducing the segregation of the elementsof the alloy. It has been found that, over a wide range of rotationrates, there is no improvement in performance due to rotationabout the vertical axis. However, numerical results that havebeen obtained previously (Lee & Pearlstein, J. Crys. Growth240, 2002) indicate that, when effects of centrifugal buoyancyare introduced, a substantial reduction in segregation is achieved.In the work reported here, by contrast, in which we extend previouslarge-Rayleigh-number asymptotic analysis to include centrifugalbuoyancy, we find no improvement in radial segregation, butrather increasing segregation with increasing rotation rate. 相似文献
3.
Gavernet Luciana Saraví Cisneros Hebe Saraví Bruno-Blanch Luis E. Estiú Gguillerminal L. 《Theoretical chemistry accounts》2003,110(6):434-440
A theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.From the Proceedings of the 28th Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2002) 相似文献
4.
The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in gas phase, the iterative quantum mechanical/molecular mechanical (QM/MM) optimization method developed earlier in our laboratory and the introduction of a new metric defining the distance between different structures in the configuration space. In this method we represent the reaction path by a discrete set of structures. For each structure we partition the atoms into a core set that usually includes the QM subsystem and an environment set that usually includes the MM subsystem. These two sets are optimized iteratively: the core set is optimized to approximate the reaction path while the environment set is optimized to the corresponding energy minimum. In the optimization of the core set of atoms for the reaction path, we introduce a new metric to define the distances between the points on the reaction path, which excludes the soft degrees of freedom from the environment set and includes extra weights on coordinates describing chemical changes. Because the reaction path is represented by discrete structures and the optimization for each can be performed individually with very limited coupling, our method can be executed in a natural and efficient parallelization, with each processor handling one of the structures. We demonstrate the applicability and efficiency of our method by testing it on two systems previously studied by our group, triosephosphate isomerase and 4-oxalocrotonate tautomerase. In both cases the minimum energy paths for both enzymes agree with the previously reported paths. 相似文献
5.
J. M. Berg D. K. Veirs R. B. Vaughn M. A. Cisneros C. A. Smith 《Journal of Radioanalytical and Nuclear Chemistry》1998,235(1-2):25-29
Titrations of Pu(IV) with HNO3 in a series of aqueous HClO4 solutions ranging in ionic strength from 2 to 19 molal were followed using visible and near-infrared absorption spectrophotometry.
The Pu 5f-5f spectra in the visible and near IR range change with complex formation. At each ionic strength, a series of spectra
were obtained by varying nitrate concentration. Each series was deconvoluted into spectra of Pu4+ (aq), Pu(NO3)3− and Pu(NO3)2
2+ complexes, and simultaneously their formation constants were determined. When corrected for the incomplete dissociation of
nitric acid, the ionic strength dependence of each formation constant can be described by two parameters, β0 and Δε using the formulae of specific ion interaction theory. 相似文献
6.
Dolores Bellido-Milla Laura Ma Cubillana-Aguilera Mohammed El Kaoutit Ma Purificación Hernández-Artiga José Luis Hidalgo-Hidalgo de Cisneros Ignacio Naranjo-Rodríguez José Ma Palacios-Santander 《Analytical and bioanalytical chemistry》2013,405(11):3525-3539
Graphite powder-based electrodes have the electrochemical performance of quasi-noble metal electrodes with intrinsic advantages related to the possibility of modification to enhance selectivity and their easily renewable surface, with no need for hazardous acids or bases for their cleaning. In contrast with commercial electrodes, for example screen-printed or sputtered-chip electrodes, graphite powder-based electrodes can also be fabricated in any laboratory with the form and characteristics desired. They are also readily modified with advanced materials, with relatively high reproducibility. All these characteristics make them a very interesting option for obtaining a large variety of electrodes to resolve different kinds of analytical problems. This review summarizes the state-of-the-art, advantages, and disadvantages of graphite powder-based electrodes in electrochemical analysis in the 21st century. It includes recent trends in carbon paste electrodes, devoting special attention to the use of emergent materials as new binders and to the development of other composite electrodes. The most recent advances in the use of graphite powder-modified sol–gel electrodes are also described. The development of sonogel–carbon electrodes and their use in electrochemical sensors and biosensors is included. These materials extend the possibilities of applications, especially for industrial technology-transfer purposes, and their development could affect not only electroanalytical green chemistry but other interesting areas also, for example catalysis and energy conversion and storage. 相似文献
7.
María Yolanda Ríos M. Ángeles Ramírez‐Cisneros Ismael León‐Rivera Samuel Estrada‐Soto Gabriel Navarrete‐Vázquez A. Berenice Aguilar‐Guadarrama 《Magnetic resonance in chemistry : MRC》2012,50(4):329-331
Complete 1H and 13C NMR chemical shift assignments for 3,4‐seco‐lup‐20(29)‐en‐3‐oic acid ( 1 ) have been established by means of two‐dimensional COSY, HSQC, HMBC and NOESY spectroscopic experiments as well as by analysis of MS data. Compound 1 was isolated from Decatropis bicolor (Zucc.) Radlk. (Rutaceae) in addition to six coumarins and one alkaloid of known structure. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
8.
采用TiO2上高度分散的金纳米粒子做催化剂,从脂肪族硝基化合物、醛和氢气可高选择性合成硝酮。与碳负载Pt催化剂相比,该催化体系上硝酮的选择性从50%增加到90%。其催化性能可有活性位结构、载体特性和反应条件精确调节。 相似文献
9.
G. García E. Mejía-Ospino A. Guerrero I. Álvarez C. Cisneros 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,42(3):393-396
The kinetic energy release distributions (KERDs) of
C+ and O+ fragments arising from 5 keV collision-induced
dissociation (CID) of CO+ ions with helium have been measured. The
KERDs of C+ and O+ exhibit different features corresponding to the
states that participate in CID processes. We have identified groups of
dissociative and predissociative states, and compare them with theoretical
and experimental values. 相似文献
10.
Joseph Senan O'Brien Matthew J. Allen Gerardo Andrés Cisneros 《International journal of quantum chemistry》2017,117(17)
Lanthanide complexes have found extensive use as luminescent probes for biological and medical investigations. Recently, a di‐europium complex that exhibits pH‐dependent luminescence‐decay was reported, and the ligand in that complex includes a large number of ionizable sites. To better understand the pH‐dependence of luminescence‐decay of this complex, the pK a's of all tautomers of the di‐Lu3+ version of this complex were calculated computationally. The calculated Boltzmann‐averaged pK a's of the complex are 5.85, ?0.21, and ?1.47 for the di‐Lu3+ complex in its first, second, and third protonation states, respectively. These pK a values across protonation states indicate that changes in luminescence‐decay rate at physiologically relevant pH may be related to first protonation event of the complex exclusively. 相似文献