Determination of open boundary conditions for computational fluid dynamics (CFD) from interior observations

An optimization approach for the determination of open boundary conditions for Computational Fluid Dynamics is introduced, whereas the error between the solution σ and interior observations ω is minimized. The numerical weather prediction (NWP) model ALADIN–Austria provides data of wind speed and wind direction at virtual weather stations within the area of interest. Also, data from real weather stations and other sources can be incorporated into the model, respectively. In this work, the optimization method is applied to the constant density Navier–Stokes Equations. Thereby, for stabilizing the ill-posed pseudo inverse problem several regularization methods are reviewed. Further, numerical studies are carried out to identify the supreme regularization method for the presented application. Finally, the algorithm is applied to the micro- and meso-scale flow over the Grimming mountain, Austria. The results are compared with real weather station data and show suitable correlation with the measurements.     

Rotational bands in the doubly odd 130Cs nucleus

The band structures built on the 5^- isomeric state ( T _1/2 = 3.46 m) in the doubly odd ¹³⁰Cs nucleus have been established up to I = 24? via the ¹²⁴Sn(¹¹B, 5n)¹³⁰Cs reaction. The previously observed bands based on the πh _11/2⊗νh _11/2, πg _7/2⊗νh _11/2 and πd _5/2⊗νh _11/2 configurations and a positive-parity side band with multiple connections to the α = 0 signature partner of the yrast πh _11/2⊗νh _11/2 band have been extended to higher spins. A new band based on the πh _11/2⊗νg _7/2 configuration is observed. The yrast πh _11/2⊗νh _11/2 band exhibits anomalous signature splitting whose magnitude decreases up to spin 15 and then increases without restoring the normal signature splitting. Received: 20 February 2001 / Accepted: 9 May 2001     

Copper‐Catalyzed Stereoselective Aminoboration of Bicyclic Alkenes

A copper‐catalyzed aminoboration of bicyclic alkenes, including oxa‐ and azabenzonorbornadienes, has been developed. With this method, amine and boron moieties are simultaneously introduced at an olefin with exo selectivity. Subsequent stereospecific transformations of the boryl group can provide oxygen‐ and nitrogen‐rich cyclic molecules with motifs that may be found in natural products or pharmaceutically active compounds. Moreover, a catalytic asymmetric variant of this transformation was realized by using a copper complex with a chiral bisphosphine ligand, namely (R,R)‐Ph‐BPE.     

Lead-oriented synthesis: a new opportunity for synthetic chemistry

The pharmaceutical industry remains solely reliant on synthetic chemistry methodology to prepare compounds for small-molecule drug discovery programmes. The importance of the physicochemical properties of these molecules in determining their success in drug development is now well understood but we present here data suggesting that much synthetic methodology is unintentionally predisposed to producing molecules with poorer drug-like properties. This bias may have ramifications to the early hit- and lead-finding phases of the drug discovery process when larger numbers of compounds from array techniques are prepared. To address this issue we describe for the first time the concept of lead-oriented synthesis and the opportunity for its adoption to increase the range and quality of molecules used to develop new medicines.     

Copper‐Catalyzed Intramolecular Oxidative Amination of Unactivated Internal Alkenes

A copper‐catalyzed oxidative amination of unactivated internal alkenes has been developed. The Wacker‐type oxidative alkene amination reaction is traditionally catalyzed by a palladium through a mechanism involving aminopalladation and β‐hydride elimination. Replacing the precious and scarce palladium with a cheap and abundant copper for this transformation has been challenging because of the difficulty associated with the aminocupration of internal alkenes. The combination of a simple copper salt, without additional ligand, as the catalyst and Dess–Martin periodinane as the oxidant, promotes efficiently the oxidative amination of allylic carbamates and ureas bearing di‐ and trisubstituted alkenes leading to oxazolidinones and imidazolidinones. Preliminary mechanistic studies suggested a hybrid radical–organometallic mechanism involving an amidyl radical cyclization to form the key C?N bond.     

Ring Opening of Pymisyl‐Protected Aziridines with Organocuprates

The pyrimidine‐2‐sulfonyl (pymisyl) group is introduced as a new protecting group that can be used to activate aziridines towards ring opening. It is readily introduced and removed under mild conditions. Regioselective ring opening of pymisyl‐protected 2‐methyl‐aziridine with organocuprates gives the corresponding sulfonamides in high yields, and the pymisyl group can subsequently be removed upon treatment with a thiolate. The versatility of this new nitrogen protecting group is illustrated with a new synthesis of Selegiline, a monoamine oxidase‐B inhibitor marketed for the treatment of Parkinson’s disease.     

Electrochemical C−H/N−H Activation by Water‐Tolerant Cobalt Catalysis at Room Temperature

Electrochemistry enabled C?H/N?H functionalizations at room temperature by external oxidant‐free cobalt catalysis. Thus, the sustainable cobalt electrocatalysis manifold proceeds with excellent levels of chemoselectivity and positional selectivity, and with ample scope, thus allowing electrochemical C?H activation under exceedingly mild reaction conditions at room temperature in water.     

Adaptive use of iterative methods in predictor–corrector interior point methods for linear programming

In this work we devise efficient algorithms for finding the search directions for interior point methods applied to linear programming problems. There are two innovations. The first is the use of updating of preconditioners computed for previous barrier parameters. The second is an adaptive automated procedure for determining whether to use a direct or iterative solver, whether to reinitialize or update the preconditioner, and how many updates to apply. These decisions are based on predictions of the cost of using the different solvers to determine the next search direction, given costs in determining earlier directions. We summarize earlier results using a modified version of the OB1-R code of Lustig, Marsten, and Shanno, and we present results from a predictor–corrector code PCx modified to use adaptive iteration. If a direct method is appropriate for the problem, then our procedure chooses it, but when an iterative procedure is helpful, substantial gains in efficiency can be obtained.     

The Kinematic Flow Structure for the Gvirtzman–Gorelick In Situ VOC Remediation System

Potential theory and Stokes' stream function techniques are used to investigate the flow structure around the recirculation system developed by Gvirtzman and Gorelick (1992, 1993), which consists of an extraction well and a gallery (trench) for the recharge of treated water to the aquifer. Analytical formulas are derived for the drawdown, velocity, and stream function for a model in which the extraction well is modeled as a uniformly distributed line sink and the gallery is modeled as a uniformly distributed ring source. Travel times are reported for water particles traveling along the streamlines containing 50 and 90% of the flow for various degrees of well penetration and various radii of the ring source. The travel times along the streamline resulting in the shortest travel time (not necessarily the shortest path) are also reported for various degrees of well penetration and various radii of the ring source. The method completely eliminates the use of numerical finite-difference or finite-element methods and can be used for optimization of technological parameters of this remediation system.     

3D simulation of the effects of growth parameters on the growth of sapphire crystals using heat exchanger method

3D simulations using the commercial CFDRC and FIDAP code, which are based on finite element techniques, were performed to investigate the effects of anisotropic conductivity on the convexity of the melt–crystal interface and the hot spots of sapphire crystal in a heat‐exchanger‐method crystal growth system. The convection boundary conditions of both the energy input to the crucible by the radiation as well as convection inside the furnace and the energy output through the heat exchanger are modeled. The cross‐sectional flow pattern and the shape of the melt–crystal interface are confirmed by comparing the 3‐D modeling results with previous 2D simulation results. In the 3D model, the “hot spots” in the corners of the crucible are donut shaped, and the shape changes with the value of the conductivity of anisotropic crystal. The outline of the crystal becomes more convex as the conductivity in the z direction (k_sz) increases. The outline of melt–crystal interface is elliptical when the anisotropic conductivity is moving in the radial direction (k_sx and k_sy). The portion at the outline touching the bottom of the crucible is smaller than the maximum outline of the crystal, meaning that the shape at the “hot spot”, changes with the value of the conductivities of anisotropic crystal. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)