Configurational analysis of cyclopropyl fatty acids isolated from Escherichia coli

[reaction: see text] The absolute configuration of methyl lactobacillate and its 9,10 homologue, both isolated from Escherichia coli B-ATCC 11303, was found to be 11R,12S and 9R,10S, respectively.     

Mott transition, antiferromagnetism, and d-wave superconductivity in two-dimensional organic conductors

We study the Mott transition, antiferromagnetism, and superconductivity in layered organic conductors using the cellular dynamical mean-field theory for the frustrated Hubbard model. A d-wave superconducting phase appears between an antiferromagnetic insulator and a metal for t'/t=0.3-0.7 or between a nonmagnetic Mott insulator (spin liquid) and a metal for t'/t>or=0.8, in agreement with experiments on layered organic conductors including kappa-(ET)2Cu2(CN)3. These phases are separated by a strong first-order transition. The phase diagram gives much insight into the mechanism for -wave superconductivity. Two predictions are made.     

Probing Electronic Symmetry Reduction during Charge Migration via Time-Resolved X-Ray Diffraction

The present work focuses on probing ultrafast charge migration after symmetry-breaking excitation using ultrashort laser pulses. LiCN is chosen as prototypical system because it can be oriented in the laboratory frame and it possesses optically-accessible charge transfer states at low energies. The charge migration is simulated within the hybrid time-dependent density functional theory/configuration interaction framework. Time-resolved electronic current densities and simulated time-resolved x-ray diffraction signals are used to unravel the mechanism of charge migration. Our simulations demonstrate that specific choices of laser polarization lead to a control over the symmetry of the induced charge migration. Moreover, time-resolved x-ray diffraction signals are shown to encode transient symmetry reduction at intermediate times.     

Spin susceptibility of interacting electrons in one dimension: Luttinger liquid and lattice effects

The temperature-dependent uniform magnetic susceptibility of interacting electrons in one dimension is calculated using several methods. At low temperature, the renormalization group reveals that the Luttinger liquid spin susceptibility approaches zero temperature with an infinite slope in striking contrast with the Fermi liquid result and with the behavior of the compressibility in the absence of umklapp scattering. This effect comes from the leading marginally irrelevant operator, in analogy with the Heisenberg spin 1/2 antiferromagnetic chain. Comparisons with Monte Carlo simulations at higher temperature reveal that non-logarithmic terms are important in that regime. These contributions are evaluated from an effective interaction that includes the same set of diagrams as those that give the leading logarithmic terms in the renormalization group approach. Comments on the third law of thermodynamics as well as reasons for the failure of approaches that work in higher dimensions are given. Received 2 March 1999     

High‐order stable interpolations for immersed boundary methods

The analysis and improvement of an immersed boundary method (IBM) for simulating turbulent flows over complex geometries are presented. Direct forcing is employed. It consists in interpolating boundary conditions from the solid body to the Cartesian mesh on which the computation is performed. Lagrange and least squares high‐order interpolations are considered. The direct forcing IBM is implemented in an incompressible finite volume Navier–Stokes solver for direct numerical simulations (DNS) and large eddy simulations (LES) on staggered grids. An algorithm to identify the body and construct the interpolation schemes for arbitrarily complex geometries consisting of triangular elements is presented. A matrix stability analysis of both interpolation schemes demonstrates the superiority of least squares interpolation over Lagrange interpolation in terms of stability. Preservation of time and space accuracy of the original solver is proven with the laminar two‐dimensional Taylor–Couette flow. Finally, practicability of the method for simulating complex flows is demonstrated with the computation of the fully turbulent three‐dimensional flow in an air‐conditioning exhaust pipe. Copyright © 2006 John Wiley & Sons, Ltd.     

Verification and validation of impinging round jet simulations using an adaptive FEM

This paper illustrates the use of an adaptive finite element method as a means of achieving verification of codes and simulations of impinging round jets, that is obtaining numerical predictions with controlled accuracy. Validation of these grid‐independent solution is then performed by comparing predictions to measurements. We adopt the standard and accepted definitions of verification and validation (Technical Report AIAA‐G‐077‐1998, American Institute of Aeronautics and Astronautics, 1998; Verification and Validation in Computational Science and Engineering. Hermosa Publishers: Albuquerque, NM, 1998). Mesh adaptation is used to perform the systematic and rigorous grid refinement studies required for both verification and validation in CFD. This ensures that discrepancies observed between predictions and measurements are due to deficiencies in the mathematical model of the flow. Issues in verification and validation are discussed. The paper presents an example of code verification by the method of manufactured solution. Examples of successful and unsuccessful validation for laminar and turbulent impinging jets show that agreement with experiments is achieved only with a good mathematical model of the flow physics combined with accurate numerical solution of the differential equations. The paper emphasizes good CFD practice to systematically achieve verification so that validation studies are always performed on solid grounds. Copyright © 2004 John Wiley & Sons, Ltd.