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51.
All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties. 相似文献
52.
Cr-doped mullites were prepared from single-phase precursors containing up to 9.60 wt% Cr2O3 using a sol-gel technique followed by thermal treatment. Particle induced X-ray emission spectroscopy and X-ray powder diffraction were used to characterize the samples. Mullites were orthorhombic, space group Pbam. Cr doping caused the increase of unit-cell parameters. Strongest expansion was noticed along c-axis followed by a and b (Δc/c=0.089, Δa/a=0.061, Δb/b=0.045% per mole Cr2O3). A second phase, namely θ-(Al,Cr)2O3, was revealed by XRD in the sample containing 9.60 wt% Cr2O3. The structure of mullites was refined by the Rietveld method, location of Cr3+ was performed by the EPR spectroscopy. At low chromium doping level (Cr2O3 content less than ∼5 wt%) Cr3+ ions were substituted for Al3+ in the AlO6 octahedra of the mullite structure (M1 site). For higher doping level, Cr3+ ions were additionally substituted for Al3+ in the AlO6 octahedra of the second phase [θ-(Al,Cr)2O3 at 1400 °C, or α-(Al,Cr)2O3 at 1600 °C] which segregated in the system. Substitution of Cr3+ for Al3+ on M1 site in the mullite structure resulted in increase of average distances in (M1)O6 octahedron and decrease of average distances in T*O4 tetrahedron, while average distances in TO4 tetrahedron stayed almost constant. 相似文献
53.
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
54.
I Cserpan M Kalman M L Tj?rnhammar A Simoncsits 《Acta chemica Scandinavica (Copenhagen, Denmark : 1989)》1991,45(3):265-272
A general method to convert single-stranded, chemically synthesized oligonucleotides into cloned duplexes is described. Oligonucleotides supplied with 3'-terminal extensions that are complementary to 3'-protruding ends obtained by certain restriction enzymes can be cloned either directly or with the help of an adapter molecule into double-stranded vectors. Two methods have also been developed for consecutive cloning applications. According to these methods, the synthetic oligonucleotides (and their enzymatically prepared complementary strands) are joined, one after the other, inside a cloning vector, each joining requiring one cloning step. Synthetic genes are thus built up from oligonucleotides corresponding to only one strand of the DNA. The sequential assembly of the cloned duplex takes place in the 5' to 3' direction. Each oligonucleotide is supplied with a four-nucleotide-long 3'-terminal extension, but this sequence is eliminated when the joining takes place, leaving no limiting sequence between the oligonucleotides. The two consecutive cloning methods, the adapter and the polycloning site methods, are illustrated by the assembly of short artificial genes. 相似文献
55.
We study a small quantum system (e.g., a simplified model for an atom or molecule) interacting with two bosonic or fermionic
reservoirs (say, photon or phonon fields). We show that the combined system has a family of stationary states parametrized
by two numbers, T
1 and T
2 (‘reservoir temperatures’). If T
1 ≠ T
2, then these states are non-equilibrium stationary states (NESS). In the latter case we show that they have nonvanishing heat
fluxes and positive entropy production and are dynamically asymptotically stable. The latter means that the evolution with
an initial condition, normal with respect to any state where the reservoirs are in equilibria at temperatures T
1 and T
2, converges to the corresponding NESS. Our results are valid for the temperatures satisfying the bound min (T
1,T
2) > g
2 + α, where g is the coupling constant and 0 < α < 1 is a power related to the infra-red behaviour of the coupling functions.
Submitted: March 20, 2006. Revised: March 19, 2007. Accepted: May 11, 2007.
Marco Merkli: Partly supported by an NSERC PDF, the Institute of Theoretical Physics of ETH Zürich, Switzerland, the Departments
of Mathematics of McGill University and the University of Toronto, Canada.
Matthias Mück: Supported by DAAD under grant HSP III.
Israel Michael Sigal: Supported by NSERC under grant NA7901. 相似文献
56.
57.
Andrzej Wi?nicki 《Journal of Mathematical Analysis and Applications》2002,267(1):158-172
We use a newly introduced concept of neocompactness to study problems from metric fixed point theory. In particular, we give a sufficient condition for a superreflexive Banach space X to have the fixed point property and obtain shorter proofs of some well-known results in that theory. 相似文献
58.
S. Scott Collis Kaveh Ghayour Matthias Heinkenschloss Michael Ulbrich Stefan Ulbrich 《国际流体数值方法杂志》2002,40(11):1401-1429
The control of complex, unsteady flows is a pacing technology for advances in fluid mechanics. Recently, optimal control theory has become popular as a means of predicting best case controls that can guide the design of practical flow control systems. However, most of the prior work in this area has focused on incompressible flow which precludes many of the important physical flow phenomena that must be controlled in practice including the coupling of fluid dynamics, acoustics, and heat transfer. This paper presents the formulation and numerical solution of a class of optimal boundary control problems governed by the unsteady two‐dimensional compressible Navier–Stokes equations. Fundamental issues including the choice of the control space and the associated regularization term in the objective function, as well as issues in the gradient computation via the adjoint equation method are discussed. Numerical results are presented for a model problem consisting of two counter‐rotating viscous vortices above an infinite wall which, due to the self‐induced velocity field, propagate downward and interact with the wall. The wall boundary control is the temporal and spatial distribution of wall‐normal velocity. Optimal controls for objective functions that target kinetic energy, heat transfer, and wall shear stress are presented along with the influence of control regularization for each case. Copyright © 2002 John Wiley & Sons, Ltd. 相似文献
59.
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