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  • 1
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8043-8052 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The valence electronic structure and momentum-space electron density distributions of n-butane have been studied by means of high-resolution (e,2e) electron momentum spectroscopy based on noncoplanar symmetric kinematics. Ionization spectra for the range of binding energies 6 to 32 eV and momenta described by azimuthal angles φ=0°, 2°, 4°, 6°, 8°, and 10° have been recorded and compared to the results of one-particle Green's function calculations, performed using the third-order algebraic–diagrammatic construction [ADC(3)] approximation and series of basis sets of improving quality. Experimental electron momentum profiles have been determined from a set of 11 measurements and compared to theoretical results. It has been shown that despite the complex structure of the spectral bands and the conformational versatility of n-butane, the experimental electron momentum distributions are accurately described by the momentum-space form of orbital densities obtained from Becke three-parameter Lee–Yang–Parr (B3LYP) density functional calculations. Significant broadening of the spectral lines and the s-type angular dependence of their intensities above 24 eV have been explained by the breakdown of the one-electron picture of ionization for the 3ag molecular orbital. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    ISSN: 1089-7550
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: The Jiles–Atherton theory is based on considerations of the dependence of energy dissipation within a magnetic material resulting from changes in its magnetization. The algorithm based on the theory yields five computed model parameters, MS, a, α, k, and c, which represent the saturation magnetization, the effective domain density, the mean exchange coupling between the effective domains, the flexibility of domain walls and energy-dissipative features in the microstructure, respectively. Model parameters were calculated from the algorithm and linked with the physical attributes of a set of three related melt-quenched permanent magnets based on the Nd2Fe14B composition. Measured magnetic parameters were used as inputs into the model to reproduce the experimental hysteresis curves. The results show that two of the calculated parameters, the saturation magnetization MS and the effective coercivity k, agree well with their directly determined analogs. The calculated a and α parameters provide support for the concept of increased intergranular exchange coupling upon die upsetting, and decreased intergranular exchange coupling with the addition of gallium. © 1996 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 1614-1620 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The computer simulation of stress relaxation in a model polymer melt is performed with a nonequilibrium molecular dynamics algorithm. The chains are freely jointed with N=30, 100, and 200 bonds and with both intra- and interchain excluded volume interactions. For N=200, the model exhibits incipient plateau behavior as evidenced by an inflection point in the stress relaxation history. Comparison is made between the stress history as computed on the atomic level by the virial stress formula and on the molecular level using the entropic spring formulation. The two histories are in agreement only for the case of N=200, with entanglement length Ne=40, and only for the time period following the inflection point. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 1621-1626 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Simulations, described in the previous paper, by nonequilibrium molecular dynamics of stress relaxation in a model polymer melt of freely jointed chains with N=200 bonds exhibited an incipient plateau, followed by a period in which the relaxing stress corresponded to the entropic stress with an entanglement length of Ne=40 bonds. This paper describes two types of diagnostic subroutines used to search for the entanglements or obstacles responsible for these phenomena. The first examined the rate of separation of initially neighboring interchain atom pairs but did not serve to uncover many topological entanglements. The second introduced a measure of time-averaged atomic mobility and found that intrachain atoms of relatively low mobility tended to cluster in groups along the chain. The average spacing between clusters appears to introduce a new length scale in polymer melts that is independent of the conventional picture of interchain entanglements. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 22 (1989), S. 979-984 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 22 (1989), S. 4544-4549 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 24 (1991), S. 5179-5191 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 3462-3467 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 9
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 20 (1987), S. 142-148 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    s.l. : American Chemical Society
    Macromolecules 21 (1988), S. 773-778 
    ISSN: 1520-5835
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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