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  • 1
    Electronic Resource
    Electronic Resource
    Fourth order gradient symplectic integrator methods for solving the time-dependent Schrödinger equation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7338-7341 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that the method of splitting the operator eε(T+V) to fourth order with purely positive coefficients produces excellent algorithms for solving the time-dependent Schrödinger equation. These algorithms require knowing the potential and the gradient of the potential. One fourth order algorithm only requires four fast Fourier transformations per iteration. In a one dimensional scattering problem, the fourth order error coefficients of these new algorithms are roughly 500 times smaller than fourth order algorithms with negative coefficient, such as those based on the traditional Forest–Ruth symplectic integrator. These algorithms can produce converged results of conventional second or fourth order algorithms using time steps 5 to 10 times as large. Iterating these positive coefficient algorithms to sixth order also produced better converged algorithms than iterating the Forest–Ruth algorithm to sixth order or using Yoshida's sixth order algorithm A directly. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1362288
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  • 2
    Electronic Resource
    Electronic Resource
    Gradient symplectic algorithms for solving the Schrödinger equation with time-dependent potentials (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1409-1415 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that the method of factorizing the evolution operator to fourth order with purely positive coefficients, in conjunction with Suzuki's method of implementing time-ordering of operators, produces a new class of powerful algorithms for solving the Schrödinger equation with time-dependent potentials. When applied to the Walker–Preston model of a diatomic molecule in a strong laser field, these algorithms can have fourth order error coefficients that are three orders of magnitude smaller than the Forest–Ruth algorithm using the same number of fast Fourier transforms. Compared to the second order split-operator method, some of these algorithms can achieve comparable convergent accuracy at step sizes 50 times as large. Morever, we show that these algorithms belong to a one-parameter family of algorithms, and that the parameter can be further optimized for specific applications. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1485725
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  • 3
    Electronic Resource
    Electronic Resource
    DYNAMIC MODELING OF RETORT PROCESSING USING NEURAL NETWORKS (2002)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of food processing and preservation 26 (2002), S. 0 
    Details
    ISSN: 1745-4549
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Two neural network approaches — a moving-window and hybrid neural network — which combine neural network with polynomial regression models, were used for modeling F(t) and Qv(t) dynamic functions under constant retort temperature processing. The dynamic functions involved six variables: retort temperature (116–132C), thermal diffusivity (1.5–2.3 × 10−7m2/s), can radius (40–61 mm), can height (40–61 mm), and quality kinetic parameters z (15–39C) and D (150–250 min). A computer simulation designed for process calculations of food thermal processing systems was used to provide the fundamental data for training and generalization of ANN models. Training data and testing data were constructed by both second order central composite design and orthogonal array, respectively. The optimal configurations of ANN models were obtained by varying the number of hidden layers, number of neurons in hidden layer and learning runs, and a combination of learning rules and transfer function. Results demonstrated that both neural network models well described the F(t) and Qv(t) dynamic functions, but moving-window network had better modeling performance than the hybrid ANN models. By comparison of the configuration parameters, moving-window ANN models required more neurons in the hidden layer and more learning runs for training than the hybrid ANN models.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1745-4549.2002.tb00855.x
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  • 4
    Electronic Resource
    Electronic Resource
    One-pot selective deuteriation of 5'-dimethoxytritylated deoxynucleotide derivatives.
    Amsterdam : Elsevier
    Bioorganic & Medicinal Chemistry Letters 4 (1994), S. 789-794 
    Details
    ISSN: 0960-894X
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Medicine
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/S0960-894X(01)80849-0
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  • 5
    Electronic Resource
    Electronic Resource
    Morphological evolution of the low-temperature oxidation of silicon with a gold overlayer (1995)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 78 (1995), S. 919-925 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Low-temperature oxidation of silicon with a gold overlayer has been studied by in situ reflected high-energy electron diffraction, Auger electron spectroscopy, and transmission electron microscopy. In nonultrahigh vacuum (non-UHV) deposited (001) samples, wet oxidation was found to proceed more rapidly than that of UHV deposited (001) samples. In samples annealed at 220 °C, an oxide layer was found to rapidly develop between a two-layer structure of Au films. Au globules were observed to disperse in the oxide layer after an extended period of oxidation. The difference in the oxidation behavior between UHV and non-UHV samples is attributed to the absence and presence of empty channels between the Au grains. In UHV deposited (111) samples wet oxidized at 220–250 °C for various periods of time, the oxide was found to grow initially on top of the Au layer. Both the thickness of the oxide layer and the unevenness of the Au layer were found to increase with annealing time. The presence of highly textured Au/Si interface in (111) samples led to the retardation of oxidation process. The morphological evolution observed in the present study is used to explain the dependence of maximum oxide thickness on starting Au layer as well as the termination of oxide growth. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.360283
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  • 6
    Electronic Resource
    Electronic Resource
    Dislocation generation mechanisms of InxGa1−xAs (0≤x≤1) epilayers grown on (100) InP substrates by molecular beam epitaxy (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 1511-1516 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The mechanisms of strain relaxation and dislocation generation for the 2-μm-thick InxGa1−xAs epilayers grown on (100) InP substrates with 0≤x≤1 were investigated. It was found that the growth mode and dislocation density of the InxGa1−xAs epilayers are not only dependent on the lattice mismatch with respect to InP substrates, but the abundance of Ga atoms and the degree of cation disorder in the alloy composition also play important roles. In the negative mismatched range even with a medium lattice mismatch (e.g., ε=−1.1%), InGaAs alloys with a high degree of cation disorder and containing more Ga atoms (x=0.32–0.37) trigger island growth and introduce high-density V-shaped dislocations. In the positive mismatched range, island growth occurs at x≈0.82 (ε=2%) and few V-shaped dislocations are generated. The difference between these two ranges is due to their different Ga concentrations which introduce different island nucleation centers in the initial growth stage.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.356386
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  • 7
    Electronic Resource
    Electronic Resource
    Effects of afforestation on phosphorus dynamics and biological properties in a New Zealand grassland soil (2000)
    Springer
    Plant and soil 220 (2000), S. 151-163 
    Details
    ISSN: 1573-5036
    Keywords: afforestation ; soil phosphorus ; soil microbial biomass
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract Selected chemical, biochemical and biological properties of mineral soil (0–30 cm) were measured under a 19 year old forest stand (mixture of Pinus ponderosa and Pinus nigra) and adjacent unimproved grassland at a site in South Island, New Zealand. The effects of afforestation on soil properties were confined to the 0–10 cm layer, which reflected the distribution of fine roots (〈 2 mm) in the soil profile. Concentrations of organic C, total N and P and all organic forms of P were lower under the forest stand, while concentrations of inorganic P were higher under forest compared with grassland, supporting the previously described suggestion that afforestation may promote mineralisation of soil organic matter and organic P. On the other hand, microbial biomass C and P, soil respiration and phosphatase enzyme activity were currently all lower and the metabolic quotient was higher in soil under forest compared with grassland, which is inconsistent with increased mineralisation in the forest soil. Reduced biological fertility by afforestation may be mainly attributed to changes in the quantity, quality and distribution of organic matter, and reduction in pH of the forest soil compared with the grassland soil. We hypothesize that the lower levels of C, N and organic P found in soil under forest are due to enhanced microbial and phosphatase activity during the earlier stages of forest development. Forest floor material (L and F layer) contained large amounts of C, N and P, together with high levels of microbial and phosphatase enzyme activity. Thus, the forest floor may be an important source of nutrients for plant growth and balance the apparent reduction in C, N and P in mineral soil through mineralisation and plant uptake.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1004712401721
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  • 8
    Electronic Resource
    Electronic Resource
    Finite element analysis of characteristics of residual strains in cross-sectional specimens of strained-layer materials (2000)
    Springer
    Journal of materials science 35 (2000), S. 1145-1152 
    Details
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract A procedure for modeling effects of surface stress relaxation in specimens processed from materials with residual strains was described at first, then the anisotropic finite element analysis was performed to study characteristics of strain relaxation in the cross-sectional specimens of strained-layer materials. By using the “element death” technique, the finite element model of the specimen was separated from the finite element model of the bulk material, and a free surface was created. As a result, effects of surface stress relaxation during processing specimens were conveniently modeled. The finite element results about strain relaxation in the cross-sectional specimens of GexSi1− x/Si superlattice were presented. Characteristics about the shear strain near the interface, the strain normal to the surface, and the strain normal to the interface were studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1004720000076
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  • 9
    Electronic Resource
    Electronic Resource
    Temperature dependence of ESR spectra of methyl methacrylate radicals from 77 K to 300 K (1987)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 25 (1987), S. 127-136 
    Details
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The radicals formed in poly(methyl methacrylate) (PMMA) under vacuum by UV irradiation at room temperature were carefully examined from 77 K to 300 K by electron spin resonance (ESR). The conventional nine-line spectrum was observed with significant overall intensity changes in contrast to previous reports. The intensity decreases greatly as the temperature increases from 77 K to 100 K. The intensity of the ESR spectrum increases as the temperature increases gradually from 100 K to 260 K. The spectral changes were reversible at all temperatures. Three different models are considered to interpret the temperature dependence of the intensity of the ESR spectrum. The results indicate that the ESR spectrum depends on (1) the steady-state concentration of the propagating radical in the polymer, (2) the conformational distributions of the radicals, and (3) the environmental structures of the polymer matrix.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1987.080250111
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