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.     

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.     

Gas solubility of carbon dioxide in poly(lactic acid) at high pressures: Thermal treatment effect

The sorption of carbon dioxide in glassy Poly(lactic acid) (PLA) films was studied by quartz crystal microbalance (QCM) at high pressures. Two thermal treatments, melted and quenched, were performed in PLA with two different L:D contents, 80:20 and 98:2, films and compared with a third thermal protocol, annealed, and used in a previous work. The results obtained show that for pressures higher than 2 MPa, the carbon dioxide solubility is larger in PLA 80:20 than in PLA 98:2, indicating that the L:D plays a dominant role on this property. The thermal treatments only affect the gas solubility in PLA 98:2. Sorption isotherms at temperatures 303, 313, and 323 K, below the glass transition temperature of the polymer, and pressures up to 5 MPa were measured and analyzed with three different models, the dual‐mode sorption model, the Flory–Huggins equation, and a modified dual‐mode sorption model where the Henry's law term was substituted by the Flory–Huggins equation. This last model performs especially well for CO₂ in PLA 80:20, due to the convex upward curvature of the solubility isotherms for that system. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 616–625, 2007     

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.     

Synthesis and crystal structures of extremely crowded oligophenylenes as model precursors to ‘cubic graphite’

By using drastic conditions for a Diels-Alder cycloaddition reaction, it was possible to synthesize an oligophenylene with an extremely dense packing of the benzene rings. Crystallographic data could be obtained and a projection of the structure on the plane of the central phenyl ring reveals that the molecule retained its theoretical threefold symmetry with only minor deviations. Due to its dense packing of interlocked benzene rings, this oligophenylene could be furthermore used as a suitable precursor for constructing a subunit of ‘cubic graphite’.     

Birefringent filter with amplitude beats

In this work, we show a very simple birefringent filter useful to modulate a broadband light spectrum. We first show the generation of various oscillating spectra using two identical multiple-order waveplates. In particular a sinusoidal broadband spectrum with a rapid oscillation is obtained. This spectrum is amplitude modulated by adding another waveplate to the system. This waveplate has a small phase shift, and with the proper orientation generates amplitude beats on the broadband spectrum. Finally, we show how this system can be voltage controlled by means of a ferroelectric liquid crystal modulator. We experimentally demonstrate this behavior with the aid of a portable spectrophotometer, and we provide a theoretical explanation on the basis of the Jones matrix formalism.     

Optimality relationships forp-cyclic SOR

Summary The optimality question for blockp-cyclic SOR iterations discussed in Young and Varga is answered under natural conditions on the spectrum of the block Jacobi matrix. In particular, it is shown that repartitioning a blockp-cyclic matrix into a blockq-cyclic form,q, results in asymptotically faster SOR convergence for the same amount of work per iteration. As a consequence block 2-cyclic SOR is optimal under these conditions.Research supported in part by the US Air Force under Grant no. AFOSR-88-0285 and the National Science Foundation under grant no. DMS-85-21154 Present address: Boeing Computer Services, P.O. Box 24346, MS 7L-21, Seattle, WA 98124-0346, USA