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1.
Kobayashi M. Zhang Y. Ishikawa H. Sun J. Oddershede J. Juul Jensen D. Miura H. 《Experimental Mechanics》2021,61(5):817-828
Experimental Mechanics - The internal strain distribution developing during plastic deformation is important for understanding the mechanical properties of polycrystalline materials. Such... 相似文献
2.
We present a systematic comparison of the correlation contribution at the level of the second-order polarization propagator approximation (SOPPA ) and MP 2 to the static dipole polarizability of (1) Be, BeH?, BH, CH+, MgH?, AIH, SiH+, and GeH+; (2) BH3, CH4, NH3, H2O, HF, BF, and F2; and (3) N2, CO, CN?, HCN, C2H2, and HCHO . Fairly extended basis sets were used in the calculations. We find that the agreement with experimental values is improved in SOPPA and MP .2 over the results at the SCF level. The signs and magnitudes of the correlation contribution in SOPPA are similar to those obtained in analytical derivative MP 2 calculations. However, it is not possible to say, in general, which method gives the largest correlation contribution or the best agreement with experiment, nor is it possible to make a priori prediction of the sign of the correlation contribution. For the first group of molecules, which have a quasi-degenerate ground state, additional CCDPPA and CCSDPPA calculations were performed and compared with polarizabilities obtained as analytical/numerical derivatives of the CCD and CCSD energies. The CCSDPPA results were found to be in better agreement with other calculations than were the SOPPA results, demonstrating the necessity of using methods based on infinite-order perturbation theory for these systems. © 1994 John Wiley & Sons, Inc. 相似文献
3.
An extensive library of 77Se chemical shifts have been generated from the NMR measurements on substituted (phenylseleno)benzenes, including 33 new compounds. The variation in chemical shifts cover 265 ppm ranging from 446 to 181 ppm. Crystal structures have been determined for nine selected representatives of the substituted (phenylseleno)-benzenes. The analysis of the crystal structures supported that through-space interactions between selenium and the ortho-substituent observed in the crystal structures also are likely to be present in solution. The variation in the 77Se NMR chemical shifts can be rationalised from the intramolecular interactions with the substituent in the ortho-position. Furthermore it appears that these ortho-effects are roughly additive, and that it is the actual interactions and not the resulting conformational constraints that are responsible for the variations in the 77Se NMR chemical shifts. 相似文献
4.
Anders Thygesen Jette Oddershede Hans Lilholt Anne Belinda Thomsen Kenny Ståhl 《Cellulose (London, England)》2005,12(6):563-576
A comparative study of cellulose crystallinity based on the sample crystallinity and the cellulose content in plant fibres
was performed for samples of different origin. Strong acid hydrolysis was found superior to agricultural fibre analysis and
comprehensive plant fibre analysis for a consistent determination of the cellulose content. Crystallinity determinations were
based on X-ray powder diffraction methods using side-loaded samples in reflection (Bragg-Brentano) mode. Rietveld refinements
based on the recently published crystal structure of cellulose Iβ followed by integration of the crystalline and amorphous
(background) parts were performed. This was shown to be straightforward to use and in many ways advantageous to traditional
crystallinity determinations using the Segal or the Ruland–Vonk methods. The determined cellulose crystallinities were 90–100 g/100 g
cellulose in plant-based fibres and 60–70 g/100 g cellulose in wood based fibres. These findings are significant in relation
to strong fibre composites and bio-ethanol production. 相似文献
5.
Summary The calculation of the effects of temperature and isotopic composition on the energy weighted moments of the dipole oscillator strength distribution of H2 in the random phase approximation to the polarization propagator are reported. It is seen that the effect of isotopic composition is small, while that of temperature is of an order accessible to experiment. We find that all the mean excitation energiesI
, for =–1, 0, 1, decrease with temperature as does the dipole oscillator strength momentS() for >0, while the opposite is true for <0. These effects are interpreted in terms of the bond length dependence of the excitation energies. 相似文献
6.
Tolić-Nørrelykke IM Munteanu EL Thon G Oddershede L Berg-Sørensen K 《Physical review letters》2004,93(7):078102
The viscoelastic properties of the cytoplasm of living yeast cells were investigated by studying the motion of lipid granules naturally occurring in the cytoplasm. A large frequency range of observation was obtained by a combination of video-based and laser-based tracking methods. At time scales from 10(-4) to 10(2) s, the granules typically perform subdiffusive motion with characteristics different from previous measurements in living cells. This subdiffusive behavior is thought to be due to the presence of polymer networks and membranous structures in the cytoplasm. Consistent with this hypothesis, we observe that the motion becomes less subdiffusive upon actin disruption. 相似文献
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8.
S. Bruun-Ghalbia S. P.A. Sauer J. Oddershede J. R. Sabin 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2010,60(1):71-76
The characteristics of ions that enter the plasma sheath with an oblique
incident angle have been investigated in the presence of an external
magnetic field. The ion dynamics in a collisional and collisionless
magnetized plasma sheath have been numerically calculated by using a fluid
model. Several values for the ion velocity at the sheath edge, orientation
and strength of the magnetic field and the ion-neutral collision frequency
have been considered. The results show that in a collisionless magnetized
plasma sheath, the behaviour of ions that obliquely enter the sheath with
some specific velocities at the sheath edge and at some specific
orientations and strengths of magnetic field, is more complicated than that
of ions with normal entrance angles. For the oblique entrance of ions, the
weak magnetic fields cause some fluctuations in ion velocity around its
boundary value, i.e. the ion velocity does not accelerate. However, the
numerical calculations show that the ion dynamics in a collisional
magnetized plasma sheath are the same for both normal and inclined entrance
of ions into the sheath. 相似文献
9.
B. Crist Jens Oddershede J. R. Sabin J. W. Perram Mark A. Ratner 《Journal of Polymer Science.Polymer Physics》1984,22(5):881-897
A simple model for calculating the fracture process for a single extended-chain molecule such as polyethylene is considered. The model consists of a chain of N coupled Morse oscillators. There exists a critical overall extension ΔLc below which the fracture is energetically unfavorable but above which fracture is favored both energetically and kinetically. This elongation ΔLc scales as N1/2. For the critically stretched chain, the activation energy for rupture increases with N. Long chains must be stretched beyond this critical value to fail within experimentally meaningful times. Chains of all lengths subjected to the same force will fail with the same activation energy, provided this force is large enough to stretch each chain to ΔL > ΔLc. Observed activation energies are less than 1/3De, where De is the bond energy. 相似文献
10.
A. Kühle A.H. Sørensen L.B. Oddershede H. Busch L. Theil Hansen J. Bohr 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1997,40(1):523-525
Cluster deposition on flat substrates can lead to surprising patterns. This pattern formation can be related either to phenomena taking place at the substrate surface or to dynamics in the cluster beam. We describe the observation of a pattern of particles each being an aggregate of Cu clusters. Such patterns obey scaling with respect to particle size, the typical scaling exponent being 1.18. The origin of the observed scaling is discussed. 相似文献