Highly stereoselective addition reactions of metallated trans-1,3-dithiane-1,3-dioxide to aldehydes

The sodium anion of trans-1,3-dithiane-1,3-dioxide reacts with unhindered aromatic and heteroaromatic aldehydes to give adducts with 95:5 to 97:3 diastereoselectivity.     

NMR studies of the superconducting state of copper oxide superconductors

The authors review and up-date their work on Knight shifts, spin-lattice relaxation, and indirect nuclear spin-spin coupling for YBa₂Cu₃O₇ in the superconducting state. The data are analyzed in particular to show what it may indicate about the orbital and spin pairing of the superconducting state.     

Similarity searching in databases of three-dimensional molecules and macromolecules.

This paper discusses algorithmic techniques for measuring the degree of similarity between pairs of three-dimensional (3-D) chemical molecules represented by interatomic distance matrices. A comparison of four methods for the calculation of 3-D structural similarity suggests that the most effective one is a procedure that identifies pairs of atoms, one from each of the molecules that are being compared, that lie at the center of geometrically-related volumes of 3-D space. This atom mapping method enables the calculation of a wide range of types of intermolecular similarity coefficient, including measures that are based on physicochemical data. Massively-parallel implementations of the method are discussed, using the AMT Distributed Array Processor, that achieve a substantial increase in performance when compared with a sequential implementation on a UNIX workstation. Current work involves the use of angular information and the extension of the method to field-based similarity searching. Similarity searching in 3-D macromolecules is effected by the use of a maximal common subgraph (MCS) isomorphism algorithm with a novel, graph-based representation of the tertiary structures of proteins. This algorithm is being used to identify similarities between the 3-D structures of proteins in the Brookhaven Protein Data Bank; its use is exemplified by searches involving the NAD-binding fold motif.     

Flow to strong coupling in the two-dimensional Hubbard model

We extend the analysis of the renormalization group flow in the two-dimensional Hubbard model close to half-filling using the recently developed temperature flow formalism. We investigate the interplay of d-density wave and Fermi surface deformation tendencies with those towards d-wave pairing and antiferromagnetism. For a ratio of next nearest to nearest neighbor hoppings, t'/t = - 0.25, and band fillings where the Fermi surface is inside the Umklapp surface, only the d-pairing susceptibility diverges at low temperatures. When the Fermi surface intersects the Umklapp surface close to the saddle points, d-wave pairing, d-density wave, antiferromagnetic and, to a weaker extent, d-wave Fermi surface deformation susceptibilities grow together when the interactions flow to strong coupling. We interpret these findings as indications for a non-trivial strongly coupled phase with short-ranged superconducting and antiferromagnetic correlations, in close analogy with the spin liquid ground state in the well-understood two-leg Hubbard ladder. Received 23 January 2002     

Study on the Collapse of Pin-Reinforced Foam Sandwich Panel Cores

New fabrication technologies now allow for hybrid sandwich structures, known as X-core, to be manufactured. The X-core panels consist of a pin reinforced polymer foam core with carbon fiber face sheets. Carbon fiber or metallic (Titanium/Steel) pins are inserted into the foam core in the out-of-plane direction and extend from face sheet to face sheet. The through thickness three-point simply supported bending behavior of these panels is used to evaluate the collapse characteristics of the panels. Explicit experimental observations are used to calibrate analytical energy balance models describing the panel collapse as a function of geometry and properties. The mechanical response of X-core sandwich panels is compared to current sandwich materials for material selection.     

Strain localization in ductile single crystals

This paper is concerned with an analysis of strain localization in ductile crystals deforming by single slip. The plastic flow is modelled as rate-insensitive, and localization, viewed as a bifurcation from a homogeneous deformation mode to one which is concentrated in a narrow ‘shear band’, is found to be possible only when the plastic hardening modulus for the slip system has fallen to a certain critical value h_cr, sensitive to the precise form of the constitutive law governing incremental shear. We develop the general form of this constitutive law, incorporating within it the possibility of deviations from the Schmid rule of a critical resolved shear stress, and we show that h_cr may in fact be positive when there are deviations from the Schmid rule. It is suggested that micromechanical processes such as ‘cross-slip’ in crystals provide specific cases for which stresses other than the Schmid stress may influence plastic response and, further, there is an experimental association of localization with the onset of large amounts of cross-slip. Thus, we give the specific form of h_cr for a constitutive model that corresponds to non-Schmid effects in cross-slip, and we develop a dislocation model of the process from which we estimate the magnitude of the parameters involved. The work supports the notion that localization can occur with positive strain-hardening, h_cr > 0, and the often invoked notions of the attainment of an ideally-plastic or strain-softening state for localization may be unnecessary.