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141.
Using a Madelung-Buckingham model, we study Li(x)()Mn(2)O(4) and its fluorine-substituted analogue to compute their voltages, lattice volume changes, and ordering phenomena during charge/discharge. The interactions included are the long-range Coulombic, short-range electron-electron repulsion, and the van der Waals. The voltage of the fluorine-substituted spinel is found to be slightly less than that of the unsubstituted. However, the former undergoes a greater crystal volume change than the latter during intercalation and de-intercalation. Investigations of lithium sublattice ordering in this system indicates that during intercalation lithium starts filling exclusively into one sublattice until x = 0.5, and only from x = 0.5 the other sublattice is filled up to x = 1. The models are compared with quantum ab initio and experimental results. 相似文献
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143.
Complete probabilistic metric spaces 总被引:10,自引:0,他引:10
H. Sherwood 《Probability Theory and Related Fields》1971,20(2):117-128
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D.B. Haidvogel H. Arango W.P. Budgell B.D. Cornuelle E. Curchitser E. Di Lorenzo K. Fennel W.R. Geyer A.J. Hermann L. Lanerolle J. Levin J.C. McWilliams A.J. Miller A.M. Moore T.M. Powell A.F. Shchepetkin C.R. Sherwood R.P. Signell J.C. Warner J. Wilkin 《Journal of computational physics》2008,227(7):3595-3624
Systematic improvements in algorithmic design of regional ocean circulation models have led to significant enhancement in simulation ability across a wide range of space/time scales and marine system types. As an example, we briefly review the Regional Ocean Modeling System, a member of a general class of three-dimensional, free-surface, terrain-following numerical models. Noteworthy characteristics of the ROMS computational kernel include: consistent temporal averaging of the barotropic mode to guarantee both exact conservation and constancy preservation properties for tracers; redefined barotropic pressure-gradient terms to account for local variations in the density field; vertical interpolation performed using conservative parabolic splines; and higher-order, quasi-monotone advection algorithms. Examples of quantitative skill assessment are shown for a tidally driven estuary, an ice-covered high-latitude sea, a wind- and buoyancy-forced continental shelf, and a mid-latitude ocean basin. The combination of moderate-order spatial approximations, enhanced conservation properties, and quasi-monotone advection produces both more robust and accurate, and less diffusive, solutions than those produced in earlier terrain-following ocean models. Together with advanced methods of data assimilation and novel observing system technologies, these capabilities constitute the necessary ingredients for multi-purpose regional ocean prediction systems. 相似文献
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148.
The crystal growth and perfection of 2,4,6-trinitrotoluene 总被引:1,自引:0,他引:1
Large crystals of TNT were grown from ethyl acetate solution by both temperature lowering and solvent evaporation. The perfection of crystals grown from seeds under carefully controlled conditions was generally higher than those prepared by uncontrolled solvent evaporation. Examination by X-ray topography revealed the crystals to have a characteristic growth induced defect structure comprising growth sectors and boundaries, growth banding, solvent inclusions and dislocations. Twins and stacking faults (SF) were also observed. Many of the defects noted in the topographs can be attributed to impurities. The influence of the highly anisotropic crystal structure on the nature of growth defects is discussed. A structural model proposed to explain twinning and SF formation is partially supported by topographic evidence. 相似文献
149.
We show that the performance of a streaming-potential based microfluidic energy conversion system can be strongly enhanced by the use of two phase flow. Injection of gas bubbles into a liquid-filled channel increases both the maximum output power and the energy conversion efficiency. In single-phase systems the internal conduction current induced by the streaming potential limits the output power, whereas in a two-phase system the bubbles reduce this current and increase the power. In our system the addition of bubbles enhanced the maximum output power of the system by a factor of 74 and the efficiency of the system by a factor of 163 compared with single phase flow. 相似文献
150.
A study of solid electrolytes by X-ray photoelectron spectroscopy reveals that silver (I) and copper (I) compounds generally show very small shifts in electron binding energies. The complex crystal structure of the β-aluminas, however, gives rise to different cation sites which can be distinguished by this technique. Calculations of self-potential show the importance of this term for determining shifts. The possibility of determining the partial ionic charge from the measured shift is also considered. 相似文献