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41.
Matthias Heuchel Martin Bhning Ole Hlck Martin R. Siegert Dieter Hofmann 《Journal of Polymer Science.Polymer Physics》2006,44(13):1874-1897
Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO2 gas pressures up to 50 bar at 308 K. The experimental characterization includes the measurement of the time‐dependent volume dilation of the polymer samples after a pressure step and the determination of the corresponding gas concentrations by gravimetric gas‐sorption measurements. The models obtained by force‐field‐based molecular mechanics and molecular dynamics methods allow a detailed atomistic analysis of representative swelling states of polymer/gas systems, with respect to the dilation of the matrix. Also, changes of free volume distribution and backbone mobility are accessible. The behavior of gas molecules in unswollen and swollen polymer matrices is characterized in terms of sorption, diffusion, and plasticization. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1874–1897, 2006 相似文献
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Using ab initio calculations, we have studied Sc2AC with A=Al, Ga, In and Tl. We show that C 2p and Sc 3d as well as A p and Sc 3d states are hybridized, but the antibonding states in the vicinity of the Fermi level weaken the overall bonding. In terms of the chemical bonding, the influence of the size of the A element is minute. Furthermore, the bulk modulus of the corresponding binary transition metal carbide is not conserved in these phases. Therefore, Sc2AC can be classified as weakly coupled MAX phases according to Sun and co-workers [Z. Sun, D. Music, R. Ahuja, S. Li, J.M. Schneider, Phys. Rev. B 70 (2004) 092102]. It is our ambition that these calculations will stimulate experimental research on these compounds. 相似文献
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Wolfgang A Herrmann Karl Öfele Denise v. Preysing Sabine K Schneider 《Journal of organometallic chemistry》2003,687(2):229-248
Due to the great importance of palladium-catalyzed Heck-type reactions in scientific and industrial chemistry, a lot of publications and reviews have been published during the last years describing this matter under different aspects. This article presents a summary of catalytic applications of palladium complexes with phosphorus ligands containing a metallated sp3-carbon centre (“palladacycles”) or with N-heterocyclic carbene ligands in C-C and C-N coupling reactions of aryl halides including recent results of mechanistic discussions about their role in the catalytic cycle. 相似文献
50.
We consider solutions bifurcating from a spatially
homogeneous equilibrium under the assumption that the associated
linearization possesses continuous spectrum up to the imaginary
axis, for all values of the bifurcation parameter, and that a real
eigenvalue crosses the imaginary axis. For a model we investigate
the nonlinear stability of the trivial solution with respect to
spatially localized perturbations, prove the occurrence of a
pitchfork bifurcation of equilibria and the nonlinear stability of
the bifurcating equilibria, again with respect to spatially
localized perturbations. 相似文献