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161.
The use of high-throughput techniques allowed the rapid identification of new catalysts for the enantioselective reduction of imines using polymethylhydrosiloxane (PMHS) as a reducing agent. By a simple modification of the chiral ligand structure that came out of the screening, the enantioselectivity of the reduction was increased from 40% ee to 60% ee. 相似文献
162.
We show that every plane graph of diameter 2r in which all inner faces are triangles and all inner vertices have degree larger than 5 can be covered with two balls of radius r. © 2003 Wiley Periodicals, Inc. J Graph Theory 44: 65–80, 2003 相似文献
163.
We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO2/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO2 is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sn, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices. 相似文献
164.
165.
We solve numerically the Monge–Ampère equation with periodic boundary condition using a Newton's algorithm. We prove convergence of the algorithm, and present some numerical examples, for which a good approximation is obtained in 10 iterations. To cite this article: G. Loeper, F. Rapetti, C. R. Acad. Sci. Paris, Ser. I 340 (2005). 相似文献
166.
G. Romero L. Alvarez E. Alanís L. Nallim R. Grossi 《Optics and Lasers in Engineering》2003,40(1-2):81-90
Real-time electronic speckle pattern interferometry (ESPI) was used for tuning and visualization of natural frequencies of a trapezoidal plate. The plate was excited to resonant vibration by a sinusoidal acoustical source, which provided a continuous range of audio frequencies. Fringe patterns produced during the time-average recording of the vibrating plate—corresponding to several resonant frequencies—were registered. From these interferograms, calculations of vibrational amplitudes by means of zero-order Bessel functions were performed in some particular cases. The system was also studied analytically. The analytical approach developed is based on the Rayleigh–Ritz method and on the use of non-orthogonal right triangular co-ordinates. The deflection of the plate is approximated by a set of beam characteristic orthogonal polynomials generated by using the Gram–Schmidt procedure. A high degree of correlation between computational analysis and experimental results was observed. 相似文献
167.
Standard ODE methods such as linear multistep methods encounter difficulties when applied to differential-algebraic equations (DAEs) of index greater than 1. In particular, previous results for index 2 DAEs have practically ruled out the use of all explicit methods and of implicit multistep methods other than backward difference formulas (BDFs) because of stability considerations. In this paper we embed known results for semi-explicit index 1 and 2 DAEs in a more comprehensive theory based on compound multistep and one-leg discretizations. This explains and characterizes the necessary requirements that a method must fulfill in order to be applicable to semi-explicit DAEs. Thus we conclude that the most useful discretizations are those that avoid discretization of the constraint. A freer use of e.g. explicit methods for the non-stiff differential part of the DAE is then possible.Dedicated to Germund Dahlquist on the occasion of his 70th birthdayThis author thanks the Centro de Estadística y Software Matemático de la Universidad Simón Bolivar (CESMa) for permitting her free use of its research facilities.Partial support by the Swedish Research Council for Engineering Sciences TFR under contract no. 222/91-405. 相似文献
168.
A time-dependent model corresponding to an Oldroyd-B viscoelastic fluid is considered, the convective terms being disregarded.
Global existence in time is proved in Banach spaces provided the data are small enough, using the implicit function theorem
and a maximum regularity property for a three fields Stokes problem. A finite element discretization in space is then proposed.
Existence of the numerical solution is proved for small data, so as a priori error estimates, using again an implicit function
theorem.
Supported by the Swiss National Science Foundation. Fellowship PBEL2–114311. 相似文献
169.
René Meziat Diego Patiño Pablo Pedregal 《Computational Optimization and Applications》2007,38(1):147-171
We propose an alternative method for computing effectively the solution of non-linear, fixed-terminal-time, optimal control
problems when they are given in Lagrange, Bolza or Mayer forms. This method works well when the nonlinearities in the control
variable can be expressed as polynomials. The essential of this proposal is the transformation of a non-linear, non-convex
optimal control problem into an equivalent optimal control problem with linear and convex structure. The method is based on
global optimization of polynomials by the method of moments. With this method we can determine either the existence or lacking
of minimizers. In addition, we can calculate generalized solutions when the original problem lacks of minimizers. We also
present the numerical schemes to solve several examples arising in science and technology. 相似文献
170.
Erzs bet Ill s Etelka Tomb cz 《Colloids and surfaces. A, Physicochemical and engineering aspects》2003,230(1-3):99-109
The ionic strength dependence of humic acid (HA) adsorption on magnetite (Fe3O4) was investigated at pH 5, 8 and 9, where variable charged magnetite is positive, neutral and negative, respectively. The adsorption studies revealed that HA has high affinity to magnetite surface especially at lower pH, where interacting partners have opposite charges. However, in spite of electrostatic repulsion at pH 9 notable amounts of humate are adsorbed. Increasing ionic strength enhances HA adsorption at each pH due to charge screening. The dominant interaction is probably a ligand-exchange reaction, nevertheless the Coulombic contribution to the organic matter accumulation on oxide surface is also significant under acidic condition. The results from size exclusion chromatography demonstrate that the smaller size HA fractions enriched with functional groups are adsorbed preferentially on the surface of magnetite at pH 8 in dilute NaCl solution. 相似文献