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31.
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Shayani Rad M. Kompany A. Khorsand Zak A. Javidi M. Mortazavi S. M. 《Journal of nanoparticle research》2013,15(9):1-8
A novel method, recently proved useful for the synthesis of nanoparticles, has been now used for the preparation of very stable silver iodide–trihexyl(tetradecyl)phosphonium chloride ionanofluids. Only the ionic liquid and the AgI bulk powder were needed. Synthesized nanofluids are much more stable than those obtained by simple dispersion of the nanoparticles in the base fluid. The ionanofluids were synthesized at different concentrations (up to 50 % w/w) and characterized in terms of physical, electrical, and thermal properties (density, viscosity, refractive index, electric conductivity, and specific heat capacity). A very high increase in the electric conductivity of the base ionic liquid was expected due to the high concentration of nanoparticles achieved. Nonetheless, it was not found, probably due to the reduction of ions mobility caused by the increase of the viscosity in ionanofluids with concentrations over 20 % w/w. An appropriate characterization of nanoparticles composing the nanofluids was carried out (UV–Vis absorbance, shape and size distribution). The diameter of the particles was measured and calculated by different techniques and approximations, obtaining a value of 2–4 nm. They were spherical, well-defined, and not agglomerated, with a narrow size distribution. The X-ray powder diffraction confirmed that no structural change took place in the transformation of the bulk solid to nanoparticles. 相似文献
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Regioselectivity of nucleophilic aromatic photosubstitution has been shown experimentally to depend upon activation energies of the competing transition states. Computational means of determining relative activation energies were sought, therefore, in order to predict regioselectivity. Optimization of the three triplet transition states of 2-chloro-4-nitroanisole with hydroxide ion gave energies of insufficient accuracy to predict regioselectivity. Computed enthalpy changes from the first triplet transition state to the triplet σ-complexes correlated precisely with the experimental activation energies. This exemplifies the Bell–Evans–Polanyi Principle, and it provides an accurate means of assessing regioselectivity. 相似文献
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Gene Senges Dr. Lin Li Dr. Artur Wodyński Dr. Helmut Beckers Dr. Robert Müller Prof. Dr. Martin Kaupp Prof. Dr. Sebastian Riedel 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(54):13642-13650
Molecular platinum fluorides PtFn, n=1–6, are prepared by two different routes, photo-initiated fluorine elimination from PtF6 embedded in solid noble-gas matrices, and the reaction of elemental fluorine with laser-ablated platinum atoms. IR spectra of the reaction products isolated in rare-gas matrices under cryogenic conditions provide, for the first time, experimental vibrational frequencies of molecular PtF3, PtF4 and PtF5. Photolysis of PtF6 enabled a highly efficient and almost quantitative formation of molecular PtF4, whereas both PtF5 and PtF3 were formed simultaneously by subsequent UV irradiation of PtF4. The vibrational spectra of these molecular platinum fluorides were assigned with the help of one- and two-component quasirelativistic DFT computation to account for scalar relativistic and spin–orbit coupling effects. Competing Jahn-Teller and spin–orbit coupling effects result in a magnetic bistability of PtF4, for which a spin-triplet (3B2g, D2h) coexists with an electronic singlet state (1A1g, D4h) in solid neon matrices. 相似文献
36.
A procedure for determining a few of the largest singular values and corresponding singular vectors of large sparse matrices is presented. Equivalent eigensystems are solved using a technique originally proposed by Golub and Kent based on the computation of modified moments. The asynchronicity in the computations of moments and eigenvalues makes this method attractive for parallel implementations on a network of workstations. Although no obvious relationship between modified moments and the corresponding eigenvectors is known to exist, a scheme to approximate both eigenvalues and eigenvectors (and subsequently singular values and singular vectors) has been produced. This scheme exploits both modified moments in conjunction with the Chebyshev semi-iterative method and deflation techniques to produce approximate eigenpairs of the equivalent sparse eigensystems. The performance of an ANSI-C implementation of this scheme on a network of UNIX workstations and a 256-processor Cray T3D is presented.This research was supported in part by the National Science Foundation under grant numbers NSF-ASC-92-03004 and NSF-ASC-94-11394. 相似文献
37.
Gene H. Golub 《BIT Numerical Mathematics》1962,2(4):212-223
The application of the Richardson second order iterative method to positive definite, symmetric linear equations is investigated. Absolute and statistical bounds for the round-off error are derived. The statistical theory agrees well with numerical experiments, until the accumulated round-off error becomes of the order of magnitude of the error in the computed solution. After this point the statistical dependence between the local round-off errors makes the observed variances larger than the theoretical variances.This paper (and the Appendix) describe research carried out while both authors were employed by Space Technology Laboratories, Inc., Los Angeles, California.Presented at the IFIP Congress, 1962, under a National Science Foundation travel grant. 相似文献
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Michail Zak 《Journal of Elasticity》1982,12(2):167-175
This paper presents analytical investigations of non-linear effects caused by wrinkling of films in the course of contraction and shearing. As shown, such non-linearities are important even for very small amplitudes of vibrations. Approximate analytical solutions for inplane vibrations are derived. 相似文献