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11.
Closely related structures, like esters and lactones, have vastly different physical properties. This is apparently due to differences in the intermolecular interactions. The intermolecular interactions of methyl acetate, β-propiolactone, ethyl acetate, and γ-butyrolactone have been studied using the AM1 semiempirical method. Some of the “arranged clusters” were also compared to possible covalently bound trimers and tetramers of β-propiolactone and γ-butyrolactone. © 1992 John Wiley & Sons, Inc. 相似文献
12.
The theory for the calculation of the frequency-dependent hyperpolarizabilities β(?2ω; 0, ω), β(?ω; 0, ω), and β(0; ω, ?ω) is discussed. New relations between these tensors are derived for those wave functions that obey the time-dependent Hellmann–Feynman theorem (e.g., the self-consistent field [SCF] or the exact wave function). Using second-order Møller–Plesset perturbation theory (MP2), expressions are obtained for the hyperpolarizabilities in terms of derivatives of appropriately defined linear polarizability tensors with respect to a static electric field. Results are presented for ammonia and formaldehyde for the optical Kerr effect and for secondharmonic generation. These results indicate that it is desirable to determine the frequency-dependent contribution to the hyperopolarizability at the MP2 rather than the SCF level of theory, in cases where the static hyperpolarizability has a large contribution from electron correlation and/or where the frequency-dependent contribution may be more significant, such as for secondharmonic generation. 相似文献
13.
14.
Three fixtures for conducting laboratory fretting fatigue tests are described and their respective testing methods and the
results of the analysis are compared. Each of these fixtures has been used to investigate the effects of various parameters
of interest in fretting fatigue. These fixtures include a unique apparatus in which all load applied to the specimen is transferred
to the fretting pads, an apparatus similar to many found in the literature where partial load transfer occurs across the pads,
and a simplified dovetail fixture in which the clamping load, P, and the shear load, Q, are varied in phase. Select test conditions from prior experiments performed on identical material and resulting in similar
lives ranging from one to ten million cycles from these fixtures are identified. The various testing conditions were used
to compute the unique stress field for each case. The resulting contact stresses were used to calculate crack initiation based
criteria, and to calculate stress intensity factors. The three fixtures were shown to be able to accommodate a range of loads,
fretting pad contours, and specimen geometries that produced a variety of stress fields. A crack-initiation-based criterion
was shown to predict the failure lives of thinner specimens accurately. The stress intensity factor calculations showed the
possibility of a crack arresting for a stress field that decays rapidly and the possibility of a local minimum for K as a function of depth. The fixtures are shown to be complementary in generating data for development of robust fretting
fatigue models that use these criteria. 相似文献
15.
Nicholas A. Loehr 《Discrete Mathematics》2004,280(1-3):233-236
This note generalizes André's reflection principle to give a new combinatorial proof of a formula for the number of lattice paths lying within certain trapezoids. 相似文献
16.
Nicholas I. M. Gould Dominique Orban Annick Sartenaer Phillipe L. Toint 《4OR: A Quarterly Journal of Operations Research》2005,3(3):227-241
In this paper, we examine the sensitivity of trust-region algorithms on the parameters related to the step acceptance and
update of the trust region. We show, in the context of unconstrained programming, that the numerical efficiency of these algorithms
can easily be improved by choosing appropriate parameters. Recommended ranges of values for these parameters are exhibited
on the basis of extensive numerical tests.
MSC classification:
65K05, 90C26, 90C30 相似文献
17.
Multi-valued solutions are constructed for 2 × 2 first-order systems using a generalization of the hodograph transformation. The solution is found as a complex analytic function on a complex Riemann surface for which the branch points move as part of the solution. The branch point singularities are envelopes for the characteristics and thus move at the characteristic speeds. We perform an analysis of stability of these singularities with respect to perturbations of the initial data. The generic singularity types are folds, cusps, and nondegenerate umbilic points with non-zero 3-jet. An isolated singularity is generically a square root branch point corresponding to a fold. Two types of collisions between singularities are generic: At a “tangential” collision between two singularities moving at the same characteristic speed, a cube root branch point is formed, corresponding to a cusp. A “non-tangential” collision, between two square root branch points moving at different characteristic speeds, remains a square root branch point at the collision and corresponds to a nondegenerate umbilic point. These results are also valid for a diagonalizable n-th order system for which there are exactly two speeds. © 1993 John Wiley & Sons, Inc. 相似文献
18.
Nicholas J. Curro Charles P. Slichter 《Journal of magnetic resonance (San Diego, Calif. : 1997)》1998,130(2):186-194
Measurement ofT2G, the Gaussian component of the spin-echo envelope of planar Cu nuclei in high-temperature superconductors, gives important information about the real part of the Cu electron spin susceptibility. In the traditional picture of the planar Cu echo decay, the internuclear coupling is assumed to remain static with respect to spin–lattice relaxation and mutual exchange fluctuations. In some circumstances, however, this assumption breaks down. We calculate the internuclear corrections arising from spin–lattice relaxation to the conventional theory ofT2Gand show thatT2Gcan be easily corrected for these effects. We argue that mutual exchanges due to the perpendicular indirect couplings are suppressed in these materials. For YBa2Cu4O8, we find a correction on the order of 10% inT2Gand using the corrected values we find that the isotope ratio63T2G/65T2Gagrees with theory. 相似文献
19.
Nicholas W. DeLuca Yossef A. Elabd 《Journal of Polymer Science.Polymer Physics》2006,44(16):2201-2225
The direct methanol fuel cell (DMFC) has the potential to replace lithium‐ion rechargeable batteries in portable electronic devices, but currently experiences significant power density and efficiency losses due to high methanol crossover through polymer electrolyte membranes (PEMs). Numerous publications document the synthesis and characterization of new PEMs for the DMFC. This article reviews this research, transport phenomena in PEMs, and experimental techniques used to evaluate new PEMs for the DMFC. Although many PEMs do not show significant improvements over Nafion®, the benchmark PEM in DMFCs, experimental results show that several new PEMs exhibit lower methanol crossover at similar proton conductivities and/or higher DMFC power densities. These results and recommendations for future research are discussed. © 2006 Wiley Periodicals, Inc. J Polym Sci Parts B: Polym Phys 44: 2201–2225, 2006 相似文献
20.
Nicholas A. ZainoJr. John D'Errico 《The Journal of the Operational Research Society》1989,40(4):379-388
In decision and risk analysis, it is common to use discrete probability distributions to approximate uncertain events with continuous outcomes. This paper discusses how these approximations may be selected. A class of approximations based on a modification to Taguchi's work on tolerance analysis is shown to be optimal under assumptions of independent uncertainties with normally distributed outcomes. The approximation procedure is shown to be robust in many other situations and is extremely easy to use in practice. We also show how the approximation may be integrated into the process of subjective probability estimation by a ‘subject-matter expert’. 相似文献