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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 269-285 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We exploit the unitary group formalism in formulating a multiconfigurational single-reference coupled cluster method for cases involving one or two electrons in open shells. The linear version of CCSD theory for the simple open shell case and for low lying singlet states of closed shell systems are considered in detail. The entire formalism is related to the unitary group based CISD method, and explicit expressions for size-extensivity corrections, leading to the L-CCSD formalism, are given. An illustrative example of the minimum basis set model of the BeH radical is also presented. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 21 (1994), S. 184-191 
    ISSN: 0142-2421
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: In this study we have analysed coupons cut from one of the internal components of the TdeV tokamak, the stainless-steel side sheeting of a guard limiter, which was removed when the tokamak was modified at the end of 1988. Depth profiles of the accumulated layer of contaminants have been compiled by a variety of surface analytical techniques, including Auger electron spectroscopy, elastic recoil detection and scanning electron microscopy.Melting, arcing, bubbles and large exfoliated layers of coating are observed on the surface of the guard limiter. The damage becomes less severe with increasing distance from the plasma and disappears near the wall. The deposits consist of a mixture of carbon, oxygen, stainless steel and Inconel. Most of the deposited impurity is carbon. Of the deposited metal mixture, only about 6% is Inconel, implying that metal impurities originated mainly from the stainless-steel foils that form a frame around the guard limiter, whereas the Inconel bars were relatively untouched. The metal concentration is a maximum at the surface, coinciding with the maximum concentration of oxygen. Metal carbide appears to be formed with the metal deposits near the surface and at the interface with the substrate, whereas the middle layer consists mainly of ‘amorphous’ carbon.
    Additional Material: 6 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 37 (1994), S. 3585-3603 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper we present a postprocessed type of a posteriori error estimate and a h-version adaptive procedure for the semidiscrete finite element method in dynamic analysis. In space the super-convergent patch recovery technique is used for determining higher-order accurate stresses and, thus, a spatial error estimate. In time a postprocessing technique is developed for obtaining a local error estimate for one step time integration schemes (the HHT-α method). Coupling the error estimate with a mesh generator, a h-version adaptive finite element procedure is presented for two-dimensional dynamic analysis. It updates the spatial mesh and time step automatically so that the discretization errors are controlled within specified tolerances. Numerical studies on different problems are presented for demonstrating the performances of the proposed adaptive procedure.
    Additional Material: 19 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Molecular Reproduction and Development 37 (1994), S. 272-275 
    ISSN: 1040-452X
    Keywords: Bovine ; Embryo ; Freezing ; Inner cell mass ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The morphology of the inner cell mass (ICM) cells and the proportion of dead ICM cells in frozen-thawed bovine preimplantation embryos were investigated by differential fluorochrome staining. Embryos at the blastocyst stage of development were frozen and thawed by two different techniques (three-step and one-step) in two different basic salt solutions (PBS and TCM 199) containing 1.36M glycerol. After thawing and glycerol removal, embryos were co-cultured in a cumulus cells monolayer in TCM 199 for 48 hr (morula) or 24 hr (blastocysts). Differential cell counts of the ICM and trophectoderm were then done using differential fluorochrome staining. Overall, there was no significant difference in the viability of embryos frozen in the two basic salt solutions. Low proportions of dead ICM cells were observed in embryos frozen at the morula stage in both PBS (19.1%) or TCM 199 (18.0%). However, blastocyst stage embryos frozen by the three-step technique had a higher (P 〈 0.05) proportion of dead ICM cells in TCM 199 (37.7%) than in PBS (18.2%). Blastocysts frozen by the one-step technique had a higher (P 〈 0.05) proportion of dead ICM cells (42.2%) than those frozen by the three-step technique (18.2%), regardless of basic salt solutions. Results indicate that freezing and thawing damages ICM cells in morphologically normal embryos and that the degree of damage depended on the basic salt solution and the freezing method. © 1994 Wiley-Liss, Inc.
    Additional Material: 2 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 9 (1993), S. 273-292 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A simple a posteriori local error estimator for time discretization in structural dynamic analysis is presented. It is derived from the difference of the solutions between an ordinary integration method (the Newmark scheme) and another higher-order one which assumes that the derivatives of accelerations vary linearly within each time step. It may be obtained directly without resolving new equations, so the additional computational cost is small and the implementation is convenient. Furthermore, it is shown that this error estimator may also be obtained by Taylor expansion or by a post-processing technique. Accordingly, an adaptive time-stepping procedure, which automatically adjusts the time-step size so that the local error at each time step is within a prescribed accuracy, is described. Numerical examples, including two single-DOF problems, a two-DOF problem and a multi-DOF model, are presented. The results show that the presented local error estimator is simple, reliable and accurate.
    Additional Material: 9 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 10 (1994), S. 313-320 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper we present a superconvergent patch recovery technique for obtaining higher-order-accurate finite-element solutions and thus a postprocessed type of L2 norm error estimate. Two modifications make our procedure different from the one proposed by Zienkiewicz and Zhu (1992), in which higher-order-accurate derivatives of the finite-element solution at nodes are determined. Firstly, the recovery process is made for element, not for nodes. An ‘element patch’, which represents the union of an element under consideration and the surrounding elements, is introduced. Secondly, the local error estimate is calculated directly from the improved solution for this element. Numerical tests on both 1D and 2D model problems show that this method can provide an asymptotically exact a posteriori L2 norm error estimate if the used element possesses superconvergent points for the solutions.
    Additional Material: 7 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 31 (1993), S. 185-197 
    ISSN: 0887-6266
    Keywords: Poly(methyl methacrylate), mechanical deformation and positron annihilation study of ; aging of PMMA, structural and mechanical changes in ; glassy polymers, structural changes on aging of ; positron annihilation spectroscopy of PMMA ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The mechanical behavior of glassy polymers is time and temperature dependent as evidenced by their viscoelastic and viscoplastic response to loading. The behavior is also known to depend strongly on the prior history of the material, changing with time and temperature without chemical intervention. In this investigation, we examine the effects of this process of physical aging on the yield and postyield behavior and corresponding evolution in the structural state of glassy polymers. This has been achieved through a systematic program of uniaxial, isothermal, constant strain-rate tests on poly(methyl methacrylate) (PMMA) specimens of different thermal histories and by performing positron annihilation lifetime spectroscopy (PALS) measurements prior to and after mechanical deformation. PALS is an indicator of the free volume content, probing size and density of free volume sites and can be considered to be a measurement of structural state. The results of the mechanical tests show that aging acts to increase both the initial yield stress and the amount of strain softening which occurs subsequent to yield. Moreover, the amount of strain softening was found to be independent of strain rate indicating that softening is related to an evolution in structure as opposed to deformation kinetics. Furthermore, after sufficient inelastic straining, the initial thermal history is completely erased as evidenced by identical values of flow stress following strain softening, for both annealed and quenched polymer. Strong confirmation of the structural state or free volume related nature of the strain softening process is obtained by our companion PALS measurements. PALS detects an increase in the size of free volume sites following inelastic deformation and finds the initially annealed and quenched specimens to posses the same post-deformation distribution. The size of sites is found to evolve steadily with inelastic strain until it attains a steady-state value. This evolution of free volume with strain follows the observed softening of the flow stress to a steady-state value. These results provide experimental evidence that an increase in free volume with inelastic straining accompanies the strain softening phenomenon in glassy polymers and that strain softening is indeed a de-aging process. Based on our experimental results a mechanistically based constitutive model has been formulated to describe the effects of thermal history on the yield and postyield deformation behavior of glassy polymers up to moderate strains. The model is found to successfully capture the effects of physical aging, strain softening, strain rate, and temperature on the inelastic behavior of glassy polymers when compared with experimental results. © 1993 John Wiley & Sons, Inc.
    Additional Material: 16 Ill.
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