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  • ATOMIC AND MOLECULAR PHYSICS  (5)
  • 551.46  (3)
  • Interdisciplinary physics  (3)
  • 1
    Publikationsdatum: 2011-04-15
    Beschreibung: Author(s): Ken Tore Tallakstad, Renaud Toussaint, Stephane Santucci, Jean Schmittbuhl, and Knut Jørgen Måløy We have studied the propagation of a crack front along the heterogeneous weak plane of a transparent poly(methyl methacrylate) (PMMA) block using two different loading conditions: imposed constant velocity and creep relaxation. We have focused on the intermittent local dynamics of the fracture front... [Phys. Rev. E 83, 046108] Published Thu Apr 14, 2011
    Schlagwort(e): Interdisciplinary physics
    Print ISSN: 1539-3755
    Digitale ISSN: 1550-2376
    Thema: Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Publikationsdatum: 2011-09-10
    Beschreibung: Author(s): Olivier Lengliné, Renaud Toussaint, Jean Schmittbuhl, Jean E. Elkhoury, J. P. Ampuero, Ken Tore Tallakstad, Stéphane Santucci, and Knut Jørgen Måløy We study the average velocity of crack fronts during stable interfacial fracture experiments in a heterogeneous quasibrittle material under constant loading rates and during long relaxation tests. The transparency of the material (polymethylmethacrylate) allows continuous tracking of the front posit... [Phys. Rev. E 84, 036104] Published Fri Sep 09, 2011
    Schlagwort(e): Interdisciplinary physics
    Print ISSN: 1539-3755
    Digitale ISSN: 1550-2376
    Thema: Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Publikationsdatum: 2012-08-11
    Beschreibung: Author(s): Arne Stormo, Knut Skogstrand Gjerden, and Alex Hansen We study numerically the failure of an interface joining two elastic materials under load using a fiber bundle model connected to an elastic half space. We find that the breakdown process follows the equal load sharing fiber bundle model without any detectable spatial correlations between the positi... [Phys. Rev. E 86, 025101] Published Fri Aug 10, 2012
    Schlagwort(e): Interdisciplinary physics
    Print ISSN: 1539-3755
    Digitale ISSN: 1550-2376
    Thema: Physik
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Publikationsdatum: 2011-08-24
    Beschreibung: High quality ab initio calculations show that ScNi, YNi, ScPd, and YPd all have 2Sigma(+) ground states in agreement with electron spin resonance experiments. For ScNi and YNi, this is expected based on the lowest atomic asymptote. For ScPd and YPd, the lowest atomic asymptote would give the order of stability 2Delta greater than 2Pi equal to about 2Sigma(+), but the calculations show that mixing in of the excited asymptotes preferentially lowers the 2Sigma(+) state. The calculations show that the quartet states are about 20-30 kcal/mol above the ground state, and therefore probably do not contribute significantly to the unexpected g(vertical) values found in experiment. Calculations of excited states for YPd reveal some strong transitions that should be amenable to spectroscopic studies.
    Schlagwort(e): ATOMIC AND MOLECULAR PHYSICS
    Materialart: Chemical Physics (ISSN 0301-0104); 153; 399-408
    Format: text
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Publikationsdatum: 2019-06-28
    Beschreibung: Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.
    Schlagwort(e): ATOMIC AND MOLECULAR PHYSICS
    Materialart: NASA-CR-187854 , NAS 1.26:187854
    Format: application/pdf
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
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    Unbekannt
    In:  Other Sources
    Publikationsdatum: 2019-07-13
    Beschreibung: The effect of using a finite nucleus model in quantum-chemical calculations is examined. Relativistic corrections from the first order Foldy-Wouthuysen terms are affected indirectly by the change in wavefunction, but also directly as a result of revised expressions for the Darwin and spin-orbit terms due to the change in nuclear potential. A calculation for the Rn atom indicates that the mass-velocity and Darwin corrections are much more sensitive to the finite nucleus than the non-relativistic total energy, but that the total contribution for these two terms is quite stable provided the revised form of the Darwin term is used. The spin-orbit interaction is not greatly affected by the choice of nuclear model.
    Schlagwort(e): ATOMIC AND MOLECULAR PHYSICS
    Materialart: Chemical Physics Letters (ISSN 0009-2614); 201; 4-Jan; p. 27-32.
    Format: text
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Publikationsdatum: 2019-07-12
    Beschreibung: A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.
    Schlagwort(e): ATOMIC AND MOLECULAR PHYSICS
    Materialart: Journal of Chemical Physics (ISSN 0021-9606); 95; 2583-259
    Format: text
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Publikationsdatum: 2019-07-12
    Beschreibung: The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.
    Schlagwort(e): ATOMIC AND MOLECULAR PHYSICS
    Materialart: Chemical Physics Letters (ISSN 0009-2614); 174; 25-32
    Format: text
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    Publikationsdatum: 2021-07-22
    Beschreibung: The Total Exchange Flow analysis framework computes consistent bulk values quantifying the estuarine exchange flow using salinity coordinates since salinity is the main contributor to density in estuaries and the salinity budget is entirely controlled by the exchange flow. For deeper and larger estuaries temperature may contribute equally or even more to the density. That is why we included potential temperature as a second coordinate to the Total Exchange Flow analysis framework, which allows gaining insights in the potential temperature-salinity structure of the exchange flow as well as to compute consistent bulk potential temperature and therefore heat exchange values with the ocean. We applied this theory to the exchange flow of the Persian Gulf, a shallow, semienclosed marginal sea, where dominant evaporation leads to the formation of hypersaline and dense Gulf water. This drives an inverse estuarine circulation which is analyzed with special interest on the seasonal cycle of the exchange flow. The exchange flow of the Persian Gulf is numerically simulated with the General Estuarine Transport Model from 1993 to 2016 and validated against observations. Results show that a clear seasonal cycle exists with stronger exchange flow rates in the first half of the year. Furthermore, the composition of the outflowing water is investigated using passive tracers, which mark different surface waters. The results show that in the first half of the year, most outflowing water comes from the southern coast, while in the second half most water originates from the northwestern region.
    Schlagwort(e): 551.46 ; Persian Gulf ; Total Exchange Flow ; inverse estuary ; General Estuarine Transport Model ; estuarine circulation
    Sprache: Englisch
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Publikationsdatum: 2021-07-23
    Beschreibung: The hydrodynamics in estuaries is mainly governed by the competition between a horizontal density gradient, friction, and wind stress. The sensitivity of the estuarine exchange flow to the wind stress increases in the absence of tides, which is investigated here using the example of the weakly tidal Warnow river estuary in the southwestern Baltic Sea—the mouth of which is characterized by strongly varying salinities of 8 to 20 g kg−1. The interaction between a volatile salinity gradient and along-estuary wind forcing is found to cause temporary inversions of the estuarine circulation. Despite the highly dynamic conditions, the applicability of recent theories for isohaline mixing, using the framework of Total Exchange Flow, and the strength of the exchange flow, using a non-dimensional parameter space, could be confirmed. By analyzing salinity fluxes at the mouth of the estuary, a mixing completeness of 84% was calculated for the estuary. Furthermore, inversion of estuarine circulation was typically found for a local Wedderburn number (ratio of non-dimensional wind stress to non-dimensional horizontal density gradient) exceeding 0.33, indicating a high sensitivity to along-estuary wind.
    Schlagwort(e): 551.46 ; estuarine circulation ; salt mixing ; wind straining ; Total Exchange Flow
    Sprache: Englisch
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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