HREM studies of the structure and the oxidation process of copper clusters created by inert gas aggregation

Structure and reactivity with oxigen of Cu clusters in the size range of 4.5±2.5 nm created by the inert gas aggregation technique were studied by HREM. The pure Cu clusters investigated under clean conditions show the structures of MTP's with a small lattice dilatation of the (111) plane of 1.25%. For icosahedral and decahedral particles this dilatation corresponds to a splitting of the nearest neighbour distance showing two different values, i.e. dilatation of 2.2% and contraction of 2.8% for the two edges of the deformed tetrahedral subunits, respectively. Oxidation at room temperature and air pressure of 1 bar only begins after a few minutes of exposure to air, after having undergone creation of probably non-stoichiometric intermediate states in the cuprite Cu₂O structure with the bulk values of the bond lengths.     

Energy Conserving, Liouville, and Symplectic Integrators

In this paper, we construct an integrator that converves volume in phase space. We compare the results obtained using this method and a symplectic integrator. The results of our experiments do not reveal any superiority of the symplectic over strictly volume-preserving integrators. We also investigate the effect of numerically conserving energy in a numerical process by rescaling velocities to keep energy constant at every step. Our results for Henon-Heiles problem show that keeping energy constant in this way destroys ergodicity and forces the solution onto a periodic orbit.     

Projectivep-algebras

Presented by R. Freese.     

Canonical methods for Hamiltonian systems: numerical experiments

A Hamiltonian system possesses dynamics (e.g. preservation of volume in phase space and symplectic structure) that call for special numerical integrators, namely canonical methods. Recent research on this aspect have shown that canonical numerical integrators may be needed for Hamiltonian systems. In this paper, we focus on numerical experiments that compare canonical and non-canonical numerical integrators. Test problems are taken from different areas in physical sciences. These experiments help to buttress the claims that canonical numerical integrators give results that mimic the qualitative behavior of the original system and that canonical numerical integrators are suitable for long time integrations. Our experiments indicate that higher-order canonical methods allow for larger timestep than lower-order canonical methods.     

Phase dynamics of a detuned single-mode laser

We report measurements on the phase dynamics of a detuned single mode laser which has in the past shown correspondence to the complex Lorenz equation. The corresponding ranges of periodic pulsing, of detuned chaos and of windows within the chaotic domain are investigated.Invited paper     

Topochemically Controlled Redox Reactions in the System In/Sn/Cl

The difference in reactivity of the two modifications of InCl in solid state reactions with SnCl₂ is discussed. It is explained on the basis of semi‐empirical and ab initio calculations giving the density of states diagrams of InCl and the energies of possible disproportionation reactions. Their general features are discussed on the basis of a simple bonding picture for open‐packed structures involving inert pair elements. A detailed analysis of the DOS distribution allows to pinpoint the observed redox instability to a specific structural feature of α‐InCl.     

Sparse generalized Fourier transforms

Block-diagonalization of sparse equivariant discretization matrices is studied. Such matrices typically arise when partial differential equations that evolve in symmetric geometries are discretized via the finite element method or via finite differences. By considering sparse equivariant matrices as equivariant graphs, we identify a condition for when block-diagonalization via a sparse variant of a generalized Fourier transform (GFT) becomes particularly simple and fast. Characterizations for finite element triangulations of a symmetric domain are given, and formulas for assembling the block-diagonalized matrix directly are presented. It is emphasized that the GFT preserves symmetric (Hermitian) properties of an equivariant matrix. By simulating the heat equation at the surface of a sphere discretized by an icosahedral grid, it is demonstrated that the block-diagonalization is beneficial. The gain is significant for a direct method, and modest for an iterative method. A comparison with a block-diagonalization approach based upon the continuous formulation is made. It is found that the sparse GFT method is an appropriate way to discretize the resulting continuous subsystems, since the spectrum and the symmetry are preserved. AMS subject classification (2000)  43A30, 65T99, 20B25     

A six-step synthesis of (S)-5-ethenyl-3-(1-methyl-2-pyrrolidinyl)pyridine (SIB-1508Y) from (S)-nicotine

The anti-Parkinson’s agent SIB-1508Y was prepared in six steps from (S)-nicotine in 20% overall yield. The strategy involves a regioselective formylation at C-5 of a 1,4-dihydronicotine intermediate.