bluuebunny/crossref_metadata_2025 huggingface dataset:
On a versatile second‐order multivariate calibration method based on partial least‐squares and residual bilinearization: Second‐order advantage and precision properties
Authors: Olivieri Alejandro C.
Published: November 2005

The successful combination of unfolded partial least‐squares (U‐PLS) and residual bilinearization (RBL) constitutes a second‐order multivariate calibration method capable of achieving the second‐order advantage. RBL is performed by varying the test sample scores in order to minimize the residues of a combined U‐PLS/singular value decomposition model (SVD), using a Gauss–Newton (GN) procedure. The sample scores are then employed to predict the analyte concentration, with regression coefficients taken from the calibration step. The technique is able to handle calibration information when only certain analyte concentrations or reference properties are known, as is customary for PLS models. It has been successfully applied to model systems showing linear dependency due to pH equilibria or reaction kinetics, and experimental data aimed at the quantitation of analytes in complex samples. The predictive ability has been compared to those of parallel factor analysis and bilinear least‐squares (BLLS). The precision properties of the U‐PLS/GN‐RBL model have been investigated with the aid of Monte Carlo noise addition, and also by a new theoretical approach to sensitivity calculations. The results show good agreement between theory and simulations, and indicate that the precision and sensitivity of the U‐PLS/GN‐RBL method are comparable to other second‐order multivariate algorithms. Copyright © 2005 John Wiley & Sons, Ltd.
Catalytic Asymmetric Mannich‐Type Reactions Activated by ZnF2 Chiral Diamine in Aqueous Media
Authors: Hamada Tomoaki , Manabe Kei , Kobayashi Shū
Published: November 2005

Catalytic asymmetric Mannich‐type reactions of an α‐hydrazono ester with silicon enolates in aqueous media have been developed by using ZnF2 and chiral diamines as catalysts. In these reactions, both Zn2+ and a fluoride anion were necessary to achieve high yields and enantioselectivities, suggesting a double activation mechanism, in which Zn2+ activates the α‐hydrazono ester and the fluoride anion simultaneously activates the silicon enolate. When chiral diamine ligands bearing methoxy‐substituted aromatic rings were employed, the reactions in aqueous THF were markedly accelerated. Furthermore, the use of these diamines facilitated the asymmetric Mannich‐type reactions in water without any organic cosolvents. It is noteworthy that either syn or anti adducts were stereospecifically obtained from (E)‐ or (Z)‐silicon enolates, respectively. Interestingly, these reactions proceeded smoothly only in the presence of water. On the basis of several experimental results, it can be concluded that the reaction mechanism is likely to be a fluoride‐catalyzed one, in which the ZnF2 chiral diamine complex is regenerated from the Me3SiF formed during the reaction.
Towards Accurate ab initio Calculations on the Vibrational Modes of the Alkaline Earth Metal Hydrides.
Authors: Hrenar Tomica , Werner Hans‐Joachim , Rauhut Guntram
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Rietveld Analysis of a High Pressure Modification of Monocalcium Oxogallate (CaGa2O4).
Authors: Lazic Biljana , Kahlenberg Volker , Konzett Juergen
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Synthesis, Crystal Structure Determination and Fe/Rh Site Preference in the New Ternary Boride FeRh6B3.
Authors: Fokwa Boniface P. T. , Dronskowski Richard
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Bright White Light Through Up‐Conversion of a Single NIR Source from Sol—Gel Derived Thin Film Made with Ln3+‐Doped LaF3 Nanoparticles.
Authors: Sivakumar Sri , van Veggel Frank C. J. M. , Raudsepp Mati
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Anisotropy in the Anodic Oxidation of Silicon in KOH Solution.
Authors: Philipsen Harold G. G. , Kelly John J.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Lanthanide Oxotantalates of Formula LnTaO4 (Ln: La—Nd, Sm—Lu).
Authors: Hartenbach Ingo , Lissner Falk , Nikelski Tanja , Meier Steffen F. , Mueller‐Bunz Helge , Schleid Thomas
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Amine‐Templated Uranyl Selenates with Layered Structures. Part 1. Structural Diversity of Sheets with a U:Se Ratio of 1:2.
Authors: Krivovichev Sergey V. , Kahlenberg Volker , Tananaev Ivan G. , Myasoedov Boris F.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Novel One‐Pot Cycloisomerization—Knoevenagel Condensation Sequences with Yne Allyl Alcohols.
Authors: Kressierer Christoph J. , Mueller Thomas J. J.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
1,2,3‐Triazole as a Safer and Practical Substitute for Cyanide in the Bruylants Reaction for the Synthesis of Tertiary Amines Containing Tertiary Alkyl or Aryl Groups.
Authors: Prashad Mahavir , Liu Yugang , Har Denis , Repic Oljan , Blacklock Thomas J.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Indium—Silicon Combined Lewis Acid Catalyst for Direct Allylation of Alcohols with Allyltrimethylsilane in Non‐Halogenated Solvent.
Authors: Saito Takahiro , Yasuda Makoto , Baba Akio
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Reaction of Orthoesters with Alcohols in the Presence of Acidic Catalysts: A Study.
Authors: Kumar H. M. Sampath , Joyasawal Sipak , Reddy B. V. S. , Chakravarthy P. Pawan , Krishna A. D. , Yadav J. S.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Broensted Acidic Ionic Liquids: Fast, Mild, and Efficient Catalysts for Solvent‐Free Tetrahydropyranylation of Alcohols.
Authors: Duan Zhiying , Gu Yanlong , Deng Youquan
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Approach to the Blues: A Highly Flexible Route to the Azulenes.
Authors: Carret Sebastien , Blanc Aurelien , Coquerel Yoann , Berthod Mikael , Greene Andrew E. , Depres Jean‐Pierre
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
NaIO4‐Mediated C—H Activation of Alkylbenzenes and Alkanes with LiBr.
Authors: Shaikh Tanveer M. , Sudalai Arumugam
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
One‐Carbon Homologation of N‐Sulfonylaziridines to Allylic Amines Using Dimethylsulfonium Methylide.
Authors: Hodgson David M. , Fleming Matthew J. , Stanway Steven J.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
P(i‐BuNCH2CH2)3N: An Efficient Promoter for the Nucleophilic Aromatic Substitution Reaction of Aryl Fluorides with Aryl TBDMS (or TMS) Ethers.
Authors: Urgaonkar Sameer , Verkade John G.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Efficient Synthesis of γ‐Keto Esters from Enamines and EDA.
Authors: Huang Dan , Yan Ming , Zhao Wei‐Jie , Shen Qi
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Microwave‐Assisted Synthesis of Salicylamide via BCl3 Mediated Coupling.
Authors: Zhang Lei , Zhang John Y.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Highly Efficient Nickel‐Catalyzed Heck Reaction Using Ni(acac)2/N‐Heterocyclic Carbene Catalyst.
Authors: Inamoto Kiyofumi , Kuroda Jun‐ichi , Danjo Tomohiro , Sakamoto Takao
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
ortho‐Lithiation of S‐tert‐Butyl‐S‐phenylsulfoximines. New Route to Enantiopure Sulfinamides via a De‐tert‐Butylation Reaction.
Authors: Gaillard Stephane , Papamicael Cyril , Dupas Georges , Marsais Francis , Levacher Vincent
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
4‐Substituted Aryl Bromides Coupling with 4‐Methoxybenzene‐1‐thiol by Means of Copper Catalysts.
Authors: Jampilek J. , Dolezal M. , Kunes J. , Raich I. , Liska F.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Ring‐Selective Functionalization of N,N′‐Diarylureas by Regioselective N‐Alkylation and Directed ortho Metalation.
Authors: Clayden Jonathan , Turner Hazel , Pickworth Mark , Adler Thomas
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Stereocontrolled Synthesis of α‐Furyl Amines and α‐Furyl Carbinols.
Authors: Righi Giuliana , Antonioletti Roberto , Ciambrone Simona , Fiorini Francesco
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Synthesis and Evaluation of 3‐Methyl‐4‐oxo‐6‐phenyl‐4,5,6,7‐tetrahydrobenzofuran‐2‐carboxylic Acid Ethyl Ester Derivatives as Potent Antitumor Agents.
Authors: Hayakawa Ichiro , Shioya Rieko , Agatsuma Toshinori , Sugano Yuichi
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
New Synthesis of Pyrrolidines via Reaction of γ‐Halocarbanions with Imines.
Authors: Makosza Mieczyslaw , Judka Marek
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Synthesis of Calix[4]phyrins Derived from Dipyrroheptane.
Authors: Orlewska Czeslawa , Toppet Suzanne , Dehaen Wim
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Multicomponent Cascade Reactions: Sequential [1 + 4] and [2 + 3] Cycloadditions for the Generation of Heterocyclic Ring Systems.
Authors: Fedou Nicolas M. , Parsons Philip J. , Viseux Eddy M. E. , Whittle Alan J.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Gallium Triiodide‐Catalyzed Organic Reaction: A Convenient Procedure for the Synthesis of Coumarins.
Authors: Sun Peipei , Hu Zhixin
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Modification of the Titanium(IV) Isopropoxide Reductive Amination Reaction: Application to Solid Phase Synthesis.
Authors: DiCesare John C. , White Celesta E. , Rasmussen Wendy E. , White Bryan M. , McComas Charles B. , Craft Laura E.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Synthesis of New 9‐(N‐Substituted)‐acridinamines Bearing a Pendant Polymerizable Side Chain.
Authors: Roubaud Gabriel , Billeau Sebastien , Faure Robert , Robin Maxime , Galy Jean‐Pierre Galy Jean‐Pierre
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Aza‐binucleophiles in Three‐Component Condensation Reactions.
Authors: Kryl'skii D. V. , Shikhaliev Kh. S. , Potapov A. Yu.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
One‐Pot Synthesis of 6′‐Amino‐Substituted Spirooxazines.
Authors: Koshkin A. V. , Lokshin V. , Samat A. , Gromov S. P. , Fedorova O. A.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Phosphinoselenothioic Acids and Their Salts: Synthesis, Characterization, and Reaction with Electrophiles.
Authors: Kimura Tsutomu , Murai Toshiaki , Miwa Akihiro , Kurachi Daisuke , Yoshikawa Haruhisa , Kato Shinzi
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Preparation of 1,3‐Selenazoles Using Selenazadienes.
Authors: Koketsu Mamoru , Imagawa Michie , Mio Takumi , Hishihara Hideharu
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Intramolecular Nucleophilic Epoxidation of γ‐Amino‐α,β‐unsaturated Esters with an N‐Hydroperoxymethyl Group.
Authors: Yoo Dongwon , Kim Hyeonjeong , Kim Young Gyu
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Stereoselective Synthesis of syn‐β‐Amino Esters Using the TiCl4/R3N Reagent System.
Authors: Periasamy Mariappan , Suresh Surisetti , Ganesan Subramaniapillai Selva
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
A Total Synthesis of (.+‐.)‐α‐Cyclopiazonic Acid Using a Cationic Cascade.
Authors: Haskins Charlotte M. , Knight David W.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Synthesis and Characterization of Thienorphine and Its Glucuronide Conjugate.
Authors: Liu Chun‐He , Liu He , Han Xiang‐Yu , Wu Bo , Zhong Bo‐Hua , Gong Ze‐Hui
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Anodic Cyanation of (‐)‐N‐Phenyl‐2‐methylpiperidine: A Short Synthesis of (+)‐Solenopsin A and (+)‐Isosolenopsin A.
Authors: Girard Nicolas , Hurvois Jean‐Pierre , Toupet Loic , Moinet Claude
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Chalcones from the Seeds of Psoralea corylifolia.
Authors: Yu L.‐L. , Chen Y.‐G. , Liu J.‐C. , Lu Y.‐P. , Gui S.‐H.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Carexanes: Prenyl Stilbenoid Derivatives from Carex distachya
Authors: D'Abrosca Brigida , Fiorentino Antonio , Golino Annunziata , Monaco Pietro , Oriano Palma , Pacifico Severina
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Aligned Zn—Zn2SiO4 Core—Shell Nanocables with Homogeneously Intense Ultraviolet Emission at 300 nm.
Authors: Feng Xia , Yuan Xiaoli , Sekiguchi Takashi , Lin Wenzhi , Kang Junyong
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Production of Carbon Nanofibers in High Yields Using a Sodium Chloride Support.
Authors: Geng Junfeng , Kinloch Ian A. , Singh Charanjeet , Golovko Vladimir B. , Johnson Brian F. G. , Shaffer Milo S. P. , Li Yali , Windle Alan H.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
New Ferromagnetic Shape Memory Alloy Systems
Authors: Cesari E. , Pons J. , Segui C. , Chernenko V. A.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Chemiluminescence in the Reactions of Uranium and Lanthanides
Authors: Kazakov V. P. , Ostakhov S. S. , Kazakov D. V. , Mamikin A. V. , Antipin V. A. , Klimina S. N. , Khazimullina L. N. , Kochneva O. A.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Ab Initio Quantum Simulation in Solid State Chemistry
Authors: Dovesi Roberto , Civalleri Bartolomeo , Orlando Roberto , Roetti Carla , Saunders Victor R.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Amidopyrroles: From Anion Receptors to Membrane Transport Agents
Authors: Gale Philip A.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Epoxides and Aziridines
Authors: Padwa Albert , Murphree S. Shaun
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Asymmetric Catalysis of Carbon—Carbon Bond‐Forming Reactions Using Metal(salen) Complexes
Authors: Achard Thierry R. J. , Clutterbuck Lisa A. , North Michael
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Toward Rapid, “Green”, Predictable Microwave‐Assisted Synthesis
Authors: Roberts Brett A. , Strauss Christopher R.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
The Chemistry of Organic Nanomaterials
Authors: Grimsdale Andrew C. , Muellen Klaus
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
New Aspects of Soai′s Asymmetric Autocatalysis
Authors: Podlech Joachim , Gehring Timo
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Recent Approaches Towards Synthesis of cis‐Decalins
Authors: Singh Vishwakarma , Iyer Sridhar R. , Pal Shantanu
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Photochemical Addition Reactions Involving Phthalimides
Authors: McDermott Gerard , Yoo Dong Jin , Oelgemoeller Michael
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
A Career in Phthalocyanine Chemistry — The Linstead Award 2002
Authors: Lever A. B. P.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Chemicals with Endocrine‐Disrupting Potential: A Threat to Human Health?
Authors: Greim Helmut
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Development of an Individualized Therapy for Establishing the Optimal Dosage by the Pharmacokinetics Profiles of Anticancer Agents
Authors: Hamada Akinobu
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Developments of SQUID Biomedical Applications for Brain Studies
Authors: Della Penna S. , Romani G. L.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
The Silence of the Genes: Epigenetic Disturbances in Haematopoietic Malignancies
Authors: Hackanson Bjoern , Guo Yalin , Luebbert Michael
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Polymorphism Driven by π–π Stacking and van der Waals Interactions: Preparation and Characterization of Polymorphic Vanadium Crystals of [VVO(Hacshz)(OEt)] and [VIV(Hacshz)2]
Authors: Jin Yinshi , Lah Myoung Soo
Published: November 2005

Polymorphic mono‐oxo mono‐alkoxo square‐pyramidal [VVO(Hacshz)(OEt)] (where Hacshz2– is a doubly deprotonated dianionic acetylacetosalicylhydrazone; thick plate‐shaped dark‐greenish‐brown crystals for 1a and block‐shaped dark‐reddish‐brown crystals for 1b) and mononuclear trigonal‐prismatic [VIV(Hacshz)2] (block‐shaped dark‐bluish‐brown crystals for 2a and triangular‐shaped dark‐violet crystals for 2b) were synthesized and characterized. The crystals were prepared by simple addition of vanadium(III) acetylacetonate to an ethanol solution of salicylhydrazide (H3shz). Depending on the ratio of the ligand to the metal ion, the extent of exposure to molecular oxygen, and the filtration of the intermediate, various polymorphs could be obtained as both mixtures and pure forms. A common π–π stacked dimeric species was observed in both polymorphs 1a and 1b. The dimeric species behaves as a common repeating motif, but in different interaction modes. A second type of π–π interaction, in addition to van der Waals interactions, was observed in crystals of 1a, while only van der Waals interactions were observed in crystal 1b. Another type of π–π‐stacked dimeric vanadium(IV) species again behaves as a repeating motif in crystals of 2a and 2b, but in different interaction modes. The thermal properties, such as the decomposition behavior and melting points, of the two different polymorphs of the same vanadium complexes are very similar but not identical. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Copper‐Catalyzed Cross‐Coupling Reactions of Nucleobases with Arylboronic Acids: An Efficient Access to N‐Arylnucleobases
Authors: Yue Yang , Zheng Zhang‐Guo , Wu Bo , Xia Chuan‐Qin , Yu Xiao‐Qi
Published: November 2005

An efficient avenue for the direct N‐arylation of nucleobases with arylboronic acids that is catalyzed by simple copper salts was discovered. The N‐arylnucleobases were obtained in excellent yields at room temperature within 45 min when methanol and water were used as a mixed solvent. Under these conditions, the coupling reaction tolerates both electron‐donating and electron‐withdrawing substituents at the o‐, m‐, or p‐positions of phenylboronic acid and gives the corresponding coupling products in moderate to excellent yields. Experimental results show that this route is the most efficient, facile, and mild method for the synthesis of N‐arylnucleobases. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Catalytic Adsorptive Stripping Voltammetry of Cobalt in the Presence of Dimethylglyoxime and Nitrite at In Situ Plated Lead–Copper Film Electrode
Authors: Grabarczyk Malgorzata , Tyszczuk Katarzyna , Korolczuk Mieczyslaw
Published: November 2005

A lead‐copper film electrode was proposed for Co(II) determination by catalytic adsorptive stripping voltammetry. The electrode was plated in situ and hence the exchange of a solution after plating step was not required. At optimized conditions the calibration graph for Co(II) was linear from 5×10−10 to 2×10−8 mol L−1 for accumulation time of 15 s. The relative standard deviation for Co(II) determination at concentration 5×10−9 mol L−1 was 4.1%. The detection limits for Co(II) were 1.2×10−10 and 1.0×10−11 mol L−1 for an accumulation time of 15 and 180 s, respectively. The method was applied to Co(II) determination in certified reference material and other water samples.
Finite volume multigrid prediction of laminar natural convection: Bench‐mark solutions
Authors: Hortmann M. , Perić M. , Scheuerer G.
Published: November 2005

A finite volume multigrid procedure for the prediction of laminar natural convection flows is presented, enabling efficient and accurate calculations on very fine grids. The method is fully conservative and uses second‐order central differencing for convection and diffusion fluxes. The calculations start on a coarse (typically 10 × 10 control volumes) grid and proceed to finer grids until the desired accuracy or maximum affordable storage is reached. The computing times increase thereby linearly with the number of control volumes.

Solutions are presented for the flow in a closed cavity with side walls at different temperatures and insulated top and bottom walls. Rayleigh numbers of 104, 105 and 106 are considered. Grids as fine as 640 × 640 control volumes are used and the results are believed to be accurate to within 0–01%. Second‐order monotonic convergence to grid‐independent values is observed for all predicted quantities.
Interactive vortex shedding from a pair of circular cylinders in a transverse arrangement
Authors: Chang Keun‐Shik , Song Chang‐Joon
Published: November 2005

Interactive vortex shedding in the multiply connected domain formed by a pair of circular cylinders is analysed by the FEM–FDM blending technique. The vorticity–streamfunction formulation is used to solve the incompressible Navier–Stokes equations at Re = 100, with the time‐dependent wall streamfunctions determined from the pressure constraint condition and the far‐field streamfunctions from the integral series formula developed earlier by the authors. The standard Galerkin finite element method is used in the relatively small FEM subdomain and the finite difference method based on the general co‐ordinate system in the rest of the flow domain. Symmetric, antisymmetric and asymmetric wake patterns are obtained confirming the earlier experimental findings. The bistable nature of the asymmetric vortex shedding as well as the intermittent drifting from one status to the other between symmetric and antisymmetric wake patterns are reported.
Finite element analysis of creeping flows using marker particles
Authors: Shiojima Takeo , Shimazaki Yoji , Daiguji Hisaaki
Published: November 2005

The penalty function formulation of the finite element method is described for the analysis of transient incompressible creeping flows. Marker particles are utilized to represent moving free surfaces and to visualize the flow patterns. For determining the movement of markers from element to element, the area coordinate system of the linear triangular element is introduced.

With the method presented, a punch indentation problem and an injection problem for an L‐shaped cavity are solved for Newtonian and power‐law fluids.
Two‐dimensional sloshing analysis by Lagrangian finite element method
Authors: Okamoto Takashi , Kawahara Mutsuto
Published: November 2005

Two dimensional sloshing analysis has been carried out by the Lagrangian finite element method. For the integration in time, the velocity correction method with the same interpolation functions for velocity and pressure is successfully used. The Lagrangian treatment to pursue the free surface position is presented. The comparison with the experiments shows extremely good agreement. It is shown that the large amplitude sloshing waves in a container can be analyzed by the present method.
A fractional‐step Taylor–Galerkin method for unsteady incompressible flows
Authors: Laval H. , Quartapelle L.
Published: November 2005

This paper describes the application of the Taylor–Galerkin method to the calculation of incompressible viscous flows. A finite element fractional‐step method for the Navier–Stokes equations is combined with the Taylor–Galerkin method to achieve an accurate treatment of the convection part of the problem. A scheme of second‐order accuracy in time for the non‐linear convection written in non‐conservative form is presented. Numerical results are provided to illustrate the quality of the computed transient solutions in two dimensions.
Simulation of turbulence with transient mean
Authors: Bègue C. , Cardot B. , Parès C. , Pironneau O.
Published: November 2005

In general the κ–ε turbulence model is used for stationary turbulent mean flow. First we review some of the hypotheses for the derivation of the model. Then we study it from the point of view of the numerical analyst (positivity of κ and ε, boundedness, etc.). Finally we analyse an extension called MPP, specially derived for transient mean flow. The rest of the paper is devoted to a robust (stable) numerical implementation of these models and several tests for the flow behind a cylinder.
Upwind adaptive finite element investigations of the two‐dimensional reactive interaction of supersonic gaseous jets
Authors: Chargy D. , Dervieux A. , Larrouturou B.
Published: November 2005

We describe an upwind finite element method aimed at numerically simulating the two‐dimensional transonic flow of a reactive gaseous mixture. The method uses in particular a triangular finite element mesh, with an adaptive procedure based on mesh refinement by triangle division, and an upwind non‐oscillatory scheme based on an approximate Riemann solver for the evaluation of the convective terms for all species. Results concerning the reactive interaction of two supersonic gaseous jets are presented.
Multiple‐plane‐jet turbulent mixing analysis via a kinetic theory approach
Authors: Chuang Shu‐Hao , Hong Zuu‐Chang , Wang Jhy‐Horng
Published: November 2005

Turbulent mixing of a single jet, twin jets, triple jets and multiple jets is synthetically analysed in this paper. Chung's kinetic theory of turbulence and a modified Green's function are employed to solve this problem. The probability density function of fluid elements in the velocity space of multiple plane jets and the corresponding turbulence correlations are revealed in this analysis. The calculated results are found to be in good agreement with the available experimental data. The internal physical structure of the turbulent mixing mechanism seems better understood via the kinetic theory approach. The present study provides the fundamentals for theoretical understanding of multiple‐jet turbulent mixing and further application to multiple‐jet turbulent combustion analysis.
Finite element solution of the incompressible Navier‐Stokes equations by a Helmholtz velocity decomposition
Authors: Peeters M. F. , Habashi W. G. , Nguyen B. Q.
Published: November 2005

Finite element solution methods for the incompressible Navier‐Stokes equations in primitive variables form are presented. To provide the necessary coupling and enhance stability, a dissipation in the form of a pressure Laplacian is introduced into the continuity equation. The recasting of the problem in terms of pressure and an auxiliary velocity demonstrates how the error introduced by the pressure dissipation can be totally eliminated while retaining its stabilizing properties. The method can also be formally interpreted as a Helmholtz decomposition of the velocity vector.

The governing equations are discretized by a Galerkin weighted residual method and, because of the modification to the continuity equation, equal interpolations for all the unknowns are permitted. Newton linearization is used and at each iteration the linear algebraic system is solved by a direct solver. Convergence of the algorithm is shown to be very rapid. Results are presented for two‐dimensional flows in various geometries.
Three‐dimensional spectral approximations to Stokes flow between eccentrically rotating cylinders
Authors: Roberts G. W. , Davies A. R. , Phillips T. N.
Published: November 2005

A three‐dimensional spectral algorithm for the solution of Stokes flow between eccentrically rotating cylinders is described. Included in the model are pressure boundary conditions at the two ends of the finite length cylinders and the effect of a fluid line source on the inner cylinder. A comparison of results for the load and couple on the inner cylinder is made with those available from lubrication theory in the absence of a line source. Good agreement is shown for long, short and finite journal bearings when the various geometrical assumptions inherent in the lubrication analysis are satisfied.
A finite element scheme based on the velocity correction method for the solution of the time‐dependent incompressible Navier‐Stokes equations
Authors: Kovacs Agnes , Kawahara Mutsuto
Published: November 2005

In this paper a finite element solution for two‐dimensional incompressible viscous flow is considered. The velocity correction method (explicit forward Euler) is applied for time integration. Discretization in space is carried out by the Galerkin weighted residual method. The solution is in terms of primitive variables, which are approximated by piecewise bilinear basis functions defined on isoparametric rectangular elements. The second step of the obtained algorithm is the solution of the Poisson equation derived for pressure. Emphasis is placed on the prescription of the proper boundary conditions for pressure in order to achieve the correct solution. The scheme is completed by the introduction of the balancing tensor viscosity; this makes this method stable (for the advection‐dominated case) and permits us to employ a larger time increment. Two types of example are presented in order to demonstrate the performance of the developed scheme. In the first case all normal velocity components on the boundary are specified (e.g. lid‐driven cavity flow). In the second type of example the normal derivative of velocity is applied over a portion of the boundary (e.g. flow through sudden expansion). The application of the described method to non‐isothermal flows (forced convection) is also included.
A time‐splitting method for the three‐dimensional shallow water equations
Authors: De Goede E. D.
Published: November 2005

In this paper we describe a time‐splitting method for the three‐dimensional shallow water equations. The stability of this method neither depends on the vertical diffusion term nor on the terms describing the propagation of the surface waves. The method consists of two stages and requires the solution of a sequence of linear systems. For the solution of these systems we apply a Jacobi‐type iteration method and a conjugate gradient iteration method. The performance of both methods is accelerated by a technique based on smoothing. The resulting method is mass‐conservative and efficient on vector and parallel computers. The accuracy, stability and computational efficiency of this method are demonstrated for wind‐induced problems in a rectangular basin.
A compressible three‐dimensional design method for radial and mixed flow turbomachinery blades
Authors: Zangeneh M.
Published: November 2005

A fully three‐dimensional compressible inverse design method for the design of radial and mixed flow turbomachines is described. In this method the distribution of the circumferentially averaged swirl velocity rVθ on the meridional geometry of the impeller is prescribed and the corresponding blade shape is computed iteratively. Two approaches are presented for solving the compressible flow problem. In the approximate approach the pitchwise variation in density is neglected and as a result the algorithm is simple and efficient. In the exact approach the velocities and density are computed throughout the three‐dimensional flow field by employing a fast fourier transform in the tangential direction. The results of the approximate and exact approach are compared for the case of a high‐speed (subsonic) radial‐inflow turbine and it is shown that the difference between the blade shapes computed by the two methods is well within the manufacturing tolerances. The method was validated by calculating the flow through a designed high‐speed radial‐inflow turbine by using a three‐dimensional inviscid Euler solver. Very good correlation was obtained between the specified and computed rVθ‐distributions.
Variational formulation of three‐dimensional viscous free‐surface flows: Natural imposition of surface tension boundary conditions
Authors: Ho Lee‐Wing , Patera Anthony T.
Published: November 2005

We present a new surface‐intrinsic linear form for the treatment of normal and tangential surface tension boundary conditions in C0‐geometry variational discretizations of viscous incompressible free‐surface flows in three space dimensions. The new approach is illustrated by a finite (spectral) element unsteady Navier‐Stokes analysis of the stability of a falling liquid film.
A practical implementation of turbulence models for the computation of three‐dimensional separated flows
Authors: Marx Yves P.
Published: November 2005

An upwind MUSCL‐type implicit scheme for the three‐dimensional Navier‐Stokes equations is presented and details on the implementation for three‐dimensional flows of a ‘diagonal’ upwind implicit operator are developed. Turbulence models for separated flows are also described with an emphasis on the numerical specificities of the Johnson‐King non‐equilibrium model. Good predictions of separated two‐ and three‐dimensional flows are demonstrated.
A moving grid method applied to one‐dimensional non‐stationary flame propagation
Authors: Mack A. , Weber H. J. , Roth P.
Published: November 2005

The paper presents applications of a moving grid method to the combined problem of ignition and premixed flame propagation in a closed vessel. This method belongs to the general class of adaptive grid techniques for the numerical integration of evolutionary partial differential equations and is based on the method of lines with variable node position. In the present case the motion of the grid and the solution of the partial differential equations are strongly coupled by an implicit formulation. The problem is reduced to an initial value problem for a stiff differential‐algebraic system. The continuously moving grid is determined by the equidistribution of a positive function which depends on the solution of the partial differential equations. A differential‐algebraic system solver is used for the time integration of the initial value problem. The numerical results of the test problems demonstrate the computational efficiency and the capability of the method to resolve the main features of the solution.
Shock capturing for steady, supersonic, two‐dimensional isentropic flow
Authors: Glaister P.
Published: November 2005

A finite difference scheme is presented for the solution of the two‐dimensional equations of steady, supersonic, isentropic flow. The scheme incorporates numerical characteristic decomposition, is shock‐capturing by design and incorporates space marching as a result of the assumption that the flow is wholly supersonic in at least one space dimension. Results are shown for problems involving oblique hydraulic jumps and reflection from a wall.
Computer‐aided design of channel expansions and contractions
Authors: Soulis Johannes Vassiliou , Psoni Georgia Apostolou
Published: November 2005

A numerical method for designing open channel expansions and contractions to give a specified depth distribution is presented. The design of channels with prescribed depths‐velocities is important because, amongst other things, boundary layer separation can be avoided. Cavitation can also be avoided by prescribing depth‐velocity values that do not exceed certain critical values. The numerical scheme involves iteration between the direct solution (analysis) of a newly developed numerical algorithm and an inverse (design) solution. The governing system of PDEs is transformed into an equivalent system applied over a square grid network. The design procedure, which is based on two levels of design, yields a new set of co‐ordinates for the channel geometry. This new geometry is used in the next iteration of the direct solution. Various channel expansions and contractions have been designed for supercritical flow conditions. Computed results also show how friction affects the channel shape. A numerical experiment has been carried out to establish the design capabilities. The new numerical procedure is a comparatively fast and reliable method for the purpose for which it was set forth. The method can be used either to generate entire new channel shapes or to modify regions of side walls.
Spin‐up in a semicircular cylinder
Authors: Andersson H. I. , Billdal J. T. , Van Heijst G. J. F.
Published: November 2005

This paper addresses the spin‐up from rest of a free‐surface fluid confined in a cylindrical container with a semicircular cross‐section. The flow in the various stages of the spin‐up process has been calculated numerically by using the finite‐volume technique on a three‐dimensional grid. Local grid refinement was applied in order to capture the effects of the boundary layer at the lateral boundaries and of the Ekman layer at the bottom. The numerical results agree very well with laboratory observations.
Prediction of the turbulent boundary layer development by the lag‐entrainment method
Authors: Yavuz Tahir , Özkiliç Serpil
Published: November 2005

The lag‐entrainment method, which is a well‐established integral method for predicting the development of turbulent boundary layers, is used in this study to predict two‐dimensional turbulent separated flow. The method is used in an inverse mode, in which the displacement thickness is specified together with other integral parameters of the boundary layer. It is concluded that the prediction of two‐dimensional separated flow by an integral method is feasible, but there is a need for accurate data for both equilibrium and general separated flows for making a comparison.
Estimating rainfall‐run‐off model parameters by non‐linear minimization
Authors: Yu Yun‐Sheng , Guangte Wang
Published: November 2005

Existing discrete, linear rainfall‐run‐off models generally require the effective rainfall of a given storm as the input for computing the run‐off hydrograph. This paper proposes a rainfall‐run‐off model which uses the rainfall hyetograph as input and directly accounts for rainfall losses. The model combines an ARMA model and a modified Philip equation for rainfall losses due to infiltration. For a given watershed with measured rainfall hyetograph and the corresponding run‐off hydrograph, optimal values of model parameters are estimated by using a non‐linear iterative technique. Applications of the model to two different watersheds show that the computed run‐off hydrographs agree well with the measurements. The proposed model is a viable alternative to the widely used unit‐hydrograph method.
Time‐dependent solution of the incompressible Navier‐Stokes equations to simulate air‐conditioning
Authors: Daniels H. , Rouvé G.
Published: November 2005

Computer simulations may contribute significantly to the optimal design of air‐conditioning systems. To capture the effects of partially permeable walls such as bookshelves on the movement of air and heat, it is necessary to extend the density‐dependent Navier‐Stokes equations by an additional friction term. The finite element technique is convenient to approximate the extended equations in spatial co‐ordinates. For the time co‐ordinate a recently proposed semi‐implicit finite difference method is very efficient in terms of accuracy and computational complexity. A pressure correction approach is most appropriate to decouple the primitive variables in the extended Navier‐Stokes equations. The resulting algorithm has the interesting feature that small symmetric positive definite systems of equations can be solved sequentially for each of the primitive variables. Iterative solution of the systems of equations with preconditioned conjugate gradients combined with a compressed storage scheme allows fine grid computations at affordable costs. As an example a two‐dimensional version of the code was applied to an enclosure which was heated from the side and contained a porous wall. The time‐dependent computational results are compared with measurement data.
A finite element study of incompressible flows past oscillating cylinders and aerofoils
Authors: Mittal S. , Tezduyar T. E.
Published: November 2005

We present our numerical results for certain unsteady flows past oscillating cylinders and aerofoils. The computations are based on the stabilized space‐time finite element formulation. The implicit equation systems resulting from the space‐time finite element discretizations are solved using iterative solution techniques.

One of the problems studied is flow past a cylinder which is forced to oscillate in the horizontal direction. In this case we observe a change from an unsymmetric mode of vortex shedding to a symmetric one. An extensive study was carried out for the case in which a cylinder is mounted on lightly damped springs and allowed to oscillate in the vertical direction. In this case the motion of the cylinder needs to be determined as part of the solution, and under certain conditions this motion changes the vortex‐shedding pattern of the flow field significantly. This non‐linear fluid‐structure interaction exhibits certain interesting behaviour such as ‘lock‐in’ and ‘hysteresis’, which are in good agreement with the laboratory experiments carried out by other researchers in the past. Preliminary results for flow past a pitching aerofoil are also presented.
On a network method for unsteady incompressible fluid flow on triangular grids
Authors: Hall C. A. , Porsching T. A. , Mesina G. L.
Published: November 2005

The dual variable method for Delaunay triangulations is a network‐theoretic method that transforms a set of primitive variable finite difference or finite element equations for incompressible flow into an equivalent system which is one‐fifth the size of the original. Additionally, it eliminates the pressures from the system and produces velocities that are exactly discretely divergence‐free. In this paper new discretizations of the convection term are presented for Delaunay triangulations, the dual variable method is extended to tessellations that contain obstacles, and an efficient algorithm for the solution of the dual variable system is described.
Numerical solutions of Euler equations by using a new flux vector splitting scheme
Authors: Zha G‐C. , Bilgen E.
Published: November 2005

A new flux vector splitting scheme has been suggested in this paper. This scheme uses the velocity component normal to the volume interface as the characteristic speed and yields the vanishing individual mass flux at the stagnation. The numerical dissipation for the mass and momentum equations also vanishes with the Mach number approaching zero. One of the diffusive terms of the energy equation does not vanish. But the low numerical diffusion for viscous flows may be ensured by using higher‐order differencing. The scheme is very simple and easy to be implemented. The scheme has been applied to solve the one dimensional (1D) and multidimensional Euler equations. The solutions are monotone and the normal shock wave profiles are crisp. For a 1D shock tube problem with the shock and the contact discontinuities, the present scheme and Roe scheme give very similar results, which are the best compared with those from Van Leer scheme and Liou–Steffen's advection upstream splitting method (AUSM) scheme. For the multidimensional transonic flows, the sharp monotone normal shock wave profiles with mostly one transition zone are obtained. The results are compared with those from Van Leer scheme, AUSM and also with the experiment.
A monotone streamline upwind method for quadratic finite elements
Authors: Hill D. L. , Baskharone E. A.
Published: November 2005

A direct streamline upwind method has been developed for convection‐dominated flow problems utilizing quadratic elements. The approach presented retains the curve‐sidedness feature offered by these elements. This facilitates the use of boundary conforming elements in domains that possess extreme curvature such as turbomachinery bladed components, for which the method is particularly suited. Three test cases are solved to evaluate the stability and diffusive characteristics of the numerical solution. The results presented clearly demonstrate that the proposed method does not exhibit any non‐physical spatial oscillations, nor does it suffer from the traditional problem of excessive numerical diffusion.
Extension of multigrid methodology to supersonic/hypersonic 3‐D viscous flows
Authors: Vatsa Veer N. , Turkel Eli , Abolhassani J. S.
Published: November 2005

A multigrid acceleration technique developed for solving the three‐dimensional Navier–Stokes equations for subsonic/transonic flows has been extended to supersonic/hypersonic flows. An explicit multistage Runge–Kutta type of time‐stepping scheme is used as the basic algorithm in conjunction with the multigrid scheme. Solutions have been obtained for a blunt conical frustum at Mach 6 to demonstrate the applicability of the multigrid scheme to high‐speed flows. Computations have also been performed for a generic High‐Speed Civil Transport configuration designed to cruise at Mach 3. These solutions demonstrate both the efficiency and accuracy of the present scheme for computing high‐speed viscous flows over configurations of practical interest.
Gradient method of optimal control applied to the operation of a dam water gate
Authors: Kawahara Mutsuto , Shimada Yoshiro
Published: November 2005

An extension of the authors' previous methods is presented for the optimal control of flood propagation via a dam gate, based on a combination of the finite element and gradient methods. It is assumed in previous papers that the control duration is the same as the duration of the flood. However, the duration of the control does not necessarily coincide with that of the flood flow. To overcome this difficulty, the gradient method is applied to solve the free terminal time‐fixed terminal condition problem. It is shown that the water elevation can be controlled exactly the same as with the previously presented method. It is also shown that the computation can be terminated at a far shorter time than the terminal time of the flood.
Numerical investigation of leading edge separated flow over cranked wings using a vortex lattice model
Authors: Bandyopadhyay G.
Published: November 2005

Numerical models based on the vortex lattice concept using free vortex lines have been developed for the calculation of separated flow about cranked wings. Various separated flow models are developed assuming the flow to be separated along the leading edges of (i) the inner wing, (ii) the entire wing and (iii) the inner wing and the outboard part of the outer wing. To illustrate the effects of separation, attached flow solutions are also obtained. Results are compared with available experimental results. Agreement with separated flow solutions is usually good except at very high incidence.
Upstream monotonic interpolation for scalar transport with application to complex turbulent flows
Authors: Lien F. S. , Leschziner M. A.
Published: November 2005

A new monotonic scheme for the approximation of steady scalar transport is formulated and implemented within a collocated finite‐volume/pressure‐correction algorithm for general turbulent flows in complex geometries. The scheme is essentially a monotonic implementation of the quadratic QUICK interpolation and uses a continuous and compact limiter to secure monotonicity. The principal purpose is to allow an accurate and fully bounded, hence stable, approximation of turbulence convection in the context of two‐equation eddy viscosity and Reynolds stress transport modelling of two‐ and three‐dimensional flows, both subsonic and transonic. Among other benefits, this capability permits an assessment to be made of the adequacy of approximating turbulence convection with first‐order upwind schemes in conjunction with higher‐order formulations for mean‐flow properties—a widespread practice. The performance characteristics of the bounded scheme are illustrated by reference to computations for scalar transport, for a transonic flow in a Laval nozzle, for one separated laminar flow and for two separated turbulent flows computed with a non‐linear RNG model and full Reynolds stress closure.