NO x reduction in the exhaust of mobile heavy-duty diesel engines by urea-SCR

A DeNO x demonstration system for a diesel engine used in construction machineries and mobile cranes was setup. In preliminary experiments various extruded and coated SCR catalysts were evaluated with and without oxidizing pre-catalyst. The data from stationary tests with two selected catalysts were used to establish various model-based control algorithms for the optimum dosage of urea in the ESC and ETC. A NO x conversion of >93% at <10ppm average ammonia slip could be achieved at a converter-to-swept volume ratio of <2.

Dynamics of concurrent and sequential Central European and Scandinavian heatwaves

In both 2003 and 2018 a heatwave in Scandinavia in July was followed by a heatwave in Central Europe in August. Whereas the transition occurred abruptly in 2003, it was gradual in 2018 with a 12-day period of concurrent heatwaves in both regions. This study contrasts these two events in the context of a heatwave climatology to elucidate the dynamics of both concurrent and sequential heatwaves. Central European and, in particular, concurrent heatwaves are climatologically associated with weak pressure gradient (WPG) events over Central Europe, which indicate the absence of synoptic activity over this region. One synoptic pattern associated with such events is Scandinavian blocking. This pattern is at the same time conducive to heatwaves in Scandinavia, thereby providing a mechanism by which Scandinavian and Central European heatwaves can co-occur. Further, the association of WPG events with Scandinavian blocking constitutes a mechanism that allows heatwaves to grow beyond the perimeter of the synoptic system from which they emanated. A trajectory analysis of the source regions of the low-level air incorporated in the heatwaves indicates rapidly changing air mass sources throughout the heatwaves in both regions, but no recycling of heat from one heatwave to the other. This finding is line with a composite analysis indicating that transitions between Scandinavian and Central European heatwaves are merely a random coincidence of heatwave onset and decay

Charge-Induced Fragmentation of Sodium Clusters

The fission of highly charged sodium clusters with fissilities X>1 is studied by {\em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+} (5 \leq Q \leq 8) undergoes multifragmentation on a time scale \geq 0.1 ps, with Na^{+} increasingly the dominant fragment as Q increases. All singly-charged fragments Na_{n}^{+} up to size n=6 are observed. The observed fragment spectrum is, within statistical error, independent of the temperature T of the parent cluster for T \leq 1500 K. These findings are consistent with and explain recent trends observed experimentally.Comment: To appear in Physical Review Letter

Surface reconstruction induced geometries of Si clusters

We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two isomers). The common feature in all these models is a structure that closely resembles the most stable reconstruction of Si surfaces, surrounding a core of bulk-like tetrahedrally bonded atoms. We investigate the energetics and the electronic structure of these models through first-principles density functional theory calculations. These models may be useful in understanding experimental results on the reactivity of Si clusters and their shape as inferred from mobility measurements.Comment: 9 figures (available from the author upon request) Submitted to Phys. Rev.

Incoherent dynamics in the toric code subject to disorder

We numerically study the effects of two forms of quenched disorder on the anyons of the toric code. Firstly, a new class of codes based on random lattices of stabilizer operators is presented, and shown to be superior to the standard square lattice toric code for certain forms of biased noise. It is further argued that these codes are close to optimal, in that they tightly reach the upper bound of error thresholds beyond which no correctable CSS codes can exist. Additionally, we study the classical motion of anyons in toric codes with randomly distributed onsite potentials. In the presence of repulsive long-range interaction between the anyons, a surprising increase with disorder strength of the lifetime of encoded states is reported and explained by an entirely incoherent mechanism. Finally, the coherent transport of the anyons in the presence of both forms of disorder is investigated, and a significant suppression of the anyon motion is found.Comment: 13 pages, 12 figure

Magic Numbers of Silicon Clusters

A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction of the ideal fullerene geometry results in the formation of crown atoms surrounded by $\pi$-bonded dimer pairs. This model yields unique structures for \Si{33}, \Si{39}, and \Si{45} clusters without any dangling bonds and hence explains why these clusters are least reactive towards chemisorption of ammonia, methanol, ethylene, and water. This model is also consistent with the experimental finding that silicon clusters undergo a transition from prolate to spherical shapes at \Si{27}. Finally, reagent specific chemisorption reactivities observed experimentally is explained based on the electronic structures of the reagents.Comment: 4 pages + 3 figures (postscript files after \end{document}

Thermal expansion in small metal clusters and its impact on the electric polarizability

The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We show that taking this effect into account brings theoretical and experimental polarizabilities into quantitative agreement.Comment: 4 pages, 2 figures, one table. Accepted for publication in Physical Review Letters. References 10 and 23 update

Ionic structure and photoabsorption in medium sized sodium clusters

We present ground-state configurations and photoabsorption spectra of Na-7+, Na-27+ and Na-41+. Both the ionic structure and the photoabsorption spectra of medium-size sodium clusters beyond Na-20 have been calculated self-consistently with a nonspherical treatment of the valence electrons in density functional theory. We use a local pseudopotential that has been adjusted to experimental bulk properties and the atomic 3s level of sodium. Our studies have shown that both the ionic structure of the ground state and the positions of the plasmon resonances depend sensitively on the pseudopotential used in the calculation, which stresses the importance of its consistent use in both steps.Comment: 4 pages, 3 figures. Accepted for publication in PRB, tentatively July 15th, 1998 some typos corrected, brought to nicer forma

Density functional study of Aun_n (n=2-20) clusters: lowest-energy structures and electronic properties

We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to n=6. Tabular cage structures are preferred in the range of n=10-14 and a structural transition from tabular cage-like structure to compact near-spherical structure is found around n=15. The most stable configurations obtained for Au$_{13}$ and Au$_{19}$ clusters are amorphous instead of icosahedral or fcc-like, while the electronic density of states sensitively depend on the cluster geometry. Dramatic odd-even alternative behaviors are obtained in the relative stability, HOMO-LUMO gaps and ionization potentials of gold clusters. The size evolution of electronic properties is discussed and the theoretical ionization potentials of Au$_n$ clusters compare well with experiments.Comment: 6 pages, 7 figure

Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods

We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy functionals and pseudopotentials on the canonical ionic specific heats. The results for all models we consider show qualitative similarities, but also significant temperature shifts from model to model of peaks and other features in the specific-heat curves. The use of phenomenological pseudopotentials shifts the melting peak substantially (~ 50--100 K) when compared to ab-initio results. It is argued that the choice of a good pseudopotential and use of better electronic kinetic-energy functionals has the potential for performing large time scale and large sized thermodynamical simulations on clusters.Comment: LaTeX file and EPS figures. 24 pages, 13 figures. Submitted to Phys. Rev.