bluuebunny/crossref_metadata_2025 huggingface dataset:
Mathematical improvements to maximum likelihood parallel factor analysis: experimental studies
Authors: Vega‐Montoto Lorenzo , Wentzell Peter D.
Published: November 2005

In this paper, the application of a number of simplified algorithms for maximum likelihood parallel factor analysis (MLPARAFAC) to experimental data is explored. The algorithms, described in a companion paper, allow the incorporation of a variety of correlated error structures into the three‐way analysis. In this work, three experimental data sets involving fluorescence excitation‐emission spectra of synthetic three‐component mixtures of aromatic compounds are used to test these algorithms. Different experimental designs were employed for the acquisition of these data sets, resulting in measurement errors that were correlated in either two or three modes. A number of data‐analysis methods were applied to characterize the error structures of these data sets. In all cases, the introduction of statistically meaningful information translated to estimates of better quality than the conventional PARAFAC estimates of concentrations and spectra. The use of the algorithms that employ the error structure suggested by the analysis of the error covariance matrix yielded the best results for each data set. Copyright © 2005 John Wiley & Sons, Ltd.
Crystal Structures, Dimorphism and Lithium Mobility of Li7MO6 (M: Bi, Ru, Os).
Authors: Muehle Claus , Karpov Andrey , Verhoeven Aswin , Jansen Martin
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Magnetic Field‐Induced Superconductivity in the Ferromagnet URhGe.
Authors: Levy F. , Sheikin I. , Grenier B. , Huxley A. D.
Published: November 2005

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In situ Infrared Spectroscopic Studies on the Mechanism of the Selective Catalytic Reduction of NO by C3H8 over Ga2O3/Al2O3: High Efficiency of the Reducing Agent.
Authors: He Chuanhua , Paulus Martin , Find Josef , Nickl Julius A. , Eberle Hans‐Juergen , Spengler Joerg , Chu Wei , Koehler Klaus
Published: November 2005

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Photocatalyst of Lamellar Aggregates of RuOx‐Loaded Perovskite Nanosheets for Overall Water Splitting.
Authors: Ebina Yasuo , Sakai Nobuyuki , Sasaki Takayoshi
Published: November 2005

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The Polycationic Main Group Element Clusters (As3S5)+ and (As3Se4)+ — Syntheses from Chloroaluminate Melts, Crystal Structures, and Vibrational Spectra.
Authors: Beck Johannes , Schlueter Stefan , Zotov Nicolay
Published: November 2005

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Crystal Chemistry and Thermal Behavior of Anhydrous Phosphates. Part 36. Synthesis, Crystal Structure and Spectroscopical Characterization of Palladium(II)‐Diphosphate Pd2P2O7.
Authors: Panagiotidis K. , Glaum R. , Schmedt auf der Guenne J. , Hoffbauer W. , Goerzel H.
Published: November 2005

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Chiral Phosphine—Olefin Bidentate Ligands in Asymmetric Catalysis: Rhodium‐Catalyzed Asymmetric 1,4‐Addition of Aryl Boronic Acids to Maleimides.
Authors: Shintani Ryo , Duan Wei‐Liang , Nagano Takashi , Okada Atsushi , Hayashi Tamio
Published: November 2005

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Seleno‐Imine: A New Class of Versatile, Modular N,Se Ligands for Asymmetric Palladium‐Catalyzed Allylic Alkylation.
Authors: Braga Antonio L. , Paixao Marcio W. , Marin Graciane
Published: November 2005

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Solid State S‐Methylation of Thiols and O‐Methylation of Phenols and Naphthols with Dimethyl Sulfate under Microwave Irradiation.
Authors: Heravi Majid M. , Ahari Neda Zamani , Oskooie Hossein A. , Ghassemzadeh Mitra
Published: November 2005

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Bromination of Aromatic Compounds with Potassium Bromide in the Presence of Poly(4‐vinylpyridine)‐Supported Bromate in Nonaqueous Solution.
Authors: Tajik Hassan , Shirini Farhad , Hassan‐zadeh Parwin , Rashtabadi Hassan Rafiee
Published: November 2005

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Pd‐Catalyzed Stereospecific Azide Substitution of α,β‐Unsaturated γ,δ‐Epoxy Esters with Double Inversion of Configuration.
Authors: Miyashita Masaaki , Mizutani Taiku , Tadano Genta , Iwata Yasuhiro , Miyazawa Masahiro , Tanino Keiji
Published: November 2005

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RuCl3 Catalyzed One‐Pot Synthesis of α‐Aminonitriles.
Authors: De Surya Kanta
Published: November 2005

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Regioselective Propargylation of Carbonyl Compounds with (3‐Bromoprop‐1‐ynyl)trimethylsilane Promoted by Reactive Barium.
Authors: Yanagisawa Akira , Okitsu Shogo , Arai Takayoshi
Published: November 2005

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Nickel‐Catalyzed Cross‐Coupling Reaction of Aryl Halides with Allylic Zirconium Reagents Generated in situ from Zirconocene(alkene) Complexes.
Authors: Hirano Koji , Fujita Kazuya , Yorimitsu Hideki , Oshima Koichiro
Published: November 2005

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Highly Efficient, Reversible Addition of Activated Methylene Compounds to Styrene Derivatives Catalyzed by Silver Catalysts.
Authors: Yao Xiaoquan , Li Chao‐Jun
Published: November 2005

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Ti‐Catalyzed Reactions of Hindered Isocyanates with Alcohols.
Authors: Spino Claude , Joly Marc‐Andre , Godbout Cedrickx , Arbour Melissa
Published: November 2005

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Cycloisomerization of Dienes with Carbophilic Lewis Acids: Mimicking Terpene Biosynthesis with Pt(II) Catalysts.
Authors: Kerber William D. , Gagne Michel R.
Published: November 2005

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Preparation of Homoallylic Homopropargylic Alcohols from 2‐Vinyloxiranes.
Authors: Maddess Matthew L. , Lautens Mark
Published: November 2005

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Proline‐Based N‐Oxides as Readily Available and Modular Chiral Catalysts. Enantioselective Reactions of Allyltrichlorosilane with Aldehydes.
Authors: Traverse John F. , Zhao Yu , Hoveyda Amir H. , Snapper Marc L.
Published: November 2005

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Mild and Efficient Removal of Hydroxyethyl Unit from 2‐Hydroxyethyl Ether Derivatives Leading to Alcohols.
Authors: Fujioka Hiromichi , Ohba Yusuke , Hirose Hideki , Murai Kenichi , Kita Yasuyuki
Published: November 2005

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Regioselective Single and Double Conjugate Additions to Substituted Cyclohexa‐2,5‐dienone Monoacetals.
Authors: Grecian Scott , Wrobleski Aaron D. , Aube Jeffrey
Published: November 2005

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Organic Reactions in Ionic Liquids: Ionic Liquids Ethylammonium Nitrate Promoted Knoevenagel Condensation of Aromatic Aldehydes with Active Methylene Compounds.
Authors: Hu Yi , Chen Jue , Le Zhang‐Gao , Zheng Qin‐Guo
Published: November 2005

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Versatile Synthesis of 1,1‐Diaryl‐1‐alkenes Using Vinylboronate Ester as a Platform.
Authors: Tonogaki Keisuke , Soga Kazuya , Itami Kenichiro , Yoshida Jun‐ichi
Published: November 2005

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Synthesis of a New Chiral N,N,N‐Tridentate Pyridinebisimidazole Ligand Library and Its Application in Ru‐Catalyzed Asymmetric Epoxidation.
Authors: Bhor Santosh , Anilkumar Gopinathan , Tse Man Kin , Klawonn Markus , Doebler Christian , Bitterlich Bianca , Grotevendt Anne , Beller Matthias
Published: November 2005

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Diastereoselective One‐Step Synthesis of Functionalized cis‐Aziridinyl Alcohols from Oxiranyl Carbaldimines.
Authors: Bilke Julia Luzia , Dzuganova Monika , Froehlich Roland , Wuerthwein Ernst‐Ulrich
Published: November 2005

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Asymmetric Ortholithiation of Amides by Conformationally Mediated Chiral Memory: An Enantioselective Route to Naphtho‐ and Benzofuranones.
Authors: Clayden Jonathan , Stimson Christopher C. , Keenan Martine
Published: November 2005

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CuI/N,N‐Dimethylglycine‐Catalyzed Cross‐Coupling Reaction of Vinyl Halides with Phenols and Its Application to the Assembly of Substituted Benzofurans.
Authors: Ma Dawei , Cai Qian , Xie Xiaoan
Published: November 2005

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A Modular Synthesis of Unsymmetrical Tetraarylazadipyrromethenes.
Authors: Hall Michael , McDonnell Shane O. , Killoran John , O'Shea Donal F.
Published: November 2005

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Synthethic Properties of 4‐Sulfamide Derivatives of 2,5‐Dimethyl‐1‐N‐pyrrole‐3‐carboxylic Acid
Authors: Skorenko A. V. , Kobylinskii D. B. , Kravchenko D. V. , Dorogov M. V. , Balakin K. V. , Blyumina M. V.
Published: November 2005

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Synthesis of Some N‐Substituted Carbazoles and Their Larvicidal Studies.
Authors: Das B. P. , Begum N. A. , Choudhury D. N. , Banerji J.
Published: November 2005

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Palladium‐Catalyzed Tandem Cyclization of Bromoenynes Through Aromatic C—H Bond Functionalization.
Authors: Ohno Hiroaki , Yamamoto Mio , Iuchi Mutsumi , Tanaka Tetsuaki
Published: November 2005

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Microwave‐Promoted Oxazole Synthesis: Cyclocondensation Cascade of Oximes and Acyl Chlorides.
Authors: Wipf Peter , Fletcher Joan M. , Scarone Laura
Published: November 2005

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Use of 1,5‐Diaminotetrazole in the Synthesis of Some Fused Heterocyclic Compounds.
Authors: Taha Mamdouh A. M.
Published: November 2005

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Synthesis of 3‐Alkenyl‐2‐arylchromones and 2,3‐Dialkenylchromones via Acid‐Catalyzed Retro‐Michael Ring Opening of 3‐Acylchroman‐4‐ones.
Authors: Clarke David S. , Gabbutt Christopher D. , Hepworth John D. , Heron B. Mark
Published: November 2005

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A Simple Stereoselective Access to α‐Trifluoromethylated Piperidines.
Authors: Bariau Annabelle , Roblin Jean‐Philippe , Troin Yves , Canet Jean‐Louis
Published: November 2005

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Direct Catalytic Enantioselective Aza‐Diels—Alder Reactions.
Authors: Sunden Henrik , Ibrahem Ismail , Eriksson Lars , Cordova Armando
Published: November 2005

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Allylation of Meldrum′s Acids by Allylic Alcohols Using Tetrakis[triphenylphosphine]palladium(0) Catalysts.
Authors: Hou Rei‐Sheu , Wang Huey‐Min , Huang Hsin‐Yu , Chen Ling‐Ching
Published: November 2005

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Microwave‐Assisted Facile Synthesis of Dispiro 4‐Imino‐1,3‐dioxolanes.
Authors: Teimouri Mohammad Bagher
Published: November 2005

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Synthesis of Pyrrolo[2,3‐d]pyrimidine‐2,4‐diones by Sunlight Photolysis of N‐(5‐Vinyluracil‐6‐yl)sulfilimines.
Authors: Matsumoto Nobuaki , Takahashi Masahiko
Published: November 2005

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A Microwave Induced Cyclization of α‐Phenylsulfonyl‐enaminoacrylates for the Preparation of 4‐Aryl‐4H‐1,4‐benzothiazine 1,1‐Dioxide Derivatives.
Authors: Lopez Simon E. , Salazar Jose , Rebollo Oscar , Restrepo Jelem
Published: November 2005

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Synthesis of 1,2,4‐Triazolo[1,5‐d]‐1,2,4‐triazine‐5‐thiones.
Authors: Heravi Majid M. , Montazeri Naser , Rahimizadeh Mohammad , Bakavoli Mehdi , Ghassemzadeh Mitra
Published: November 2005

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A Convenient Two‐Step Synthesis of Amino Acid Derived Chiral 3‐Substituted [1,4]Benzodiazepin‐2‐ones.
Authors: Mishra Jitendra Kumar , Panda Gautam
Published: November 2005

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Aminosilylation of Arynes with Aminosilanes: Synthesis of 2‐Silylaniline Derivatives.
Authors: Yoshida Hiroto , Minabe Takashi , Ohshita Joji , Kunai Atsutaka
Published: November 2005

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Synthesis of 2‐H‐1,2‐Oxaphosphorin 2‐Oxides via Ag2CO3‐Catalyzed Cyclization of (Z)‐2‐Alken‐4‐ynylphosphonic Monoesters.
Authors: Peng Ai‐Yun , Ding Yi‐Xiang
Published: November 2005

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Direct, Facile Aldehyde and Ketone α‐Selenenylation Reactions Promoted by L‐Prolinamide and Pyrrolidine Sulfonamide Organocatalysts.
Authors: Wang Jian , Li Hao , Mei Yujiang , Lou Bihshow , Xu Dingguo , Xie Daiqian , Guo Hua , Wang Wei
Published: November 2005

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Exploiting the Pd‐ and Ru‐Catalyzed Cycloisomerizations: Enantioselective Total Synthesis of (+)‐Allocyathin B2.
Authors: Trost Barry M. , Dong Li , Schroeder Gretchen M.
Published: November 2005

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Highly Enantioselective Synthesis of (2S)‐α‐(Hydroxymethyl)‐glutamic Acid by the Catalytic Michael Addition of 2‐Naphthalen‐1‐yl‐2‐oxazoline‐4‐carboxylic Acid tert‐Butyl Ester.
Authors: Lee Yeon‐Ju , Lee Jihye , Kim Mi‐Jeong , Jeong Byeong‐Seon , Lee Jeong‐Hee , Kim Taek‐Soo , Lee Jihoon , Ku Jin‐Mo , Jew Sang‐sup , Park Hyeung‐geun
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Efficient Installation of β‐Mannosides Using a Dehydrative Coupling Strategy.
Authors: Codee Jeroen D. C. , Hossain Laila H. , Seeberger Peter H.
Published: November 2005

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Studies on a Carbazole Alkaloid from Murraya koenigii Spreng. and Flavonoids from Pongamia glabra Vent.
Authors: Begum N. A. , Choudhury D. N. , Banerji J. , Das B. P.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Novel Phosphorus Radical Based Routes to Horsfiline (IV).
Authors: Murphy John A. , Tripoli Regis , Khan Tanweer A. , Mali Umesh W.
Published: November 2005

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Sequential Catalytic Asymmetric Heck—Iminium Ion Cyclization: Enantioselective Total Synthesis of the Strychnos Alkaloid Minfiensine.
Authors: Dounay Amy B. , Overman Larry E. , Wrobleski Aaron D.
Published: November 2005

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Synthesis of the Fungal Natural Product (‐)‐Xylariamide A.
Authors: Davis Rohan A. , Kotiw Michael
Published: November 2005

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Three New Xanthones from the Roots of Securidaca inappendiculata
Authors: Zhang Li‐jie , Yang Xue‐dong , Xu Li‐zhen , Yang Shi‐lin
Published: November 2005

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Structure and Absolute Stereochemistry of Novel C15‐Halogenated Acetogenins from the Anaspidean Mollusc Aplysia dactylomela.
Authors: Manzo Emiliano , Ciavatta M. Letizia , Gavagnin Margherita , Puliti Raffaella , Mollo Ernesto , Guo Yue‐Wei , Mattia Carlo Andrea , Mazzarella Lelio , Cimino Guido
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
An Efficient Synthesis of Semiplenamide C.
Authors: Davies Iwan R. , Cheeseman Matt , Niyadurupola D. Gangani , Bull Steven D.
Published: November 2005

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Synthesis of a Novel Ion Exchanger, Ceric Vanadate and Its Application to the Separation of 90Sr—90Y Pair.
Authors: Maji Samir , Lahiri Susanta , Basu S.
Published: November 2005

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Solid‐State Chemistry in a Microwave Oven: Preparation of Pd/Co Alloy from Cyanogel Coordination Polymers.
Authors: Vondrova Martina , Majsztrik Paul W. , Gould Stacey , Bocarsly Andrew B.
Published: November 2005

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Paradigm Pre‐Reactive Van Der Waals Complexes: X—HX and X—H2 (X: F, Cl, Br)
Authors: Klos Jacek , Szczesniak M. M. , Chalasinski G.
Published: November 2005

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Bioinspired Ceramic Thin Film Processing: Present Status and Future Perspectives
Authors: Gao Yanfeng , Koumoto Kunihito
Published: November 2005

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Superconducting Ferromagnets: Ferromagnetic Domains in the Superconducting State
Authors: Lorenz Bernd , Chu Ching‐Wu
Published: November 2005

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A New Route to an Endohedral Fullerene by Way of σ‐Framework Transformations
Authors: Komatsu Koichi , Murata Yasujiro
Published: November 2005

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The Chemistry of α,β‐Unsaturated Sulfoxides and Sulfones: An Update
Authors: Forristal I.
Published: November 2005

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Transition Metal Catalyzed Organic Reactions in Supercritical Carbon Dioxide
Authors: Jiang Huan‐Feng
Published: November 2005

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A Review of Advances in the Synthesis of Analogues of the Delphinium Alkaloid Methyllycaconitine
Authors: Goodall Kirsten J. , Barker David , Brimble Margaret A.
Published: November 2005

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The Metal‐Conjugated Peptide Nucleic Acid Challenge
Authors: Baldoli Clara , Cerea Paolangelo , Giannini Clelia , Licandro Emanuela , Rigamonti Clara , Maiorana Stefano
Published: November 2005

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Luotonin A: A Lead Toward Anticancer Agent Development
Authors: Ma Zhongze , Hano Yoshio , Nomura Taro
Published: November 2005

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Topochemical Solid‐State Reactions and Problems of Selective Synthesis of Fullerene Derivatives
Authors: Borshchevskii A. Ya. , Sidorov L. N. , Chilingarov N. S. , Aleshina V. E.
Published: November 2005

For Abstract see ChemInform Abstract in Full Text.
Study on the Structures of Xyloglucans Using Xyloglucan‐Specific Enzymes
Authors: Kato Yoji , Ito Seiko , Mitsuishi Yasushi
Published: November 2005

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Adverse Effects Associated with SonoVue Use
Authors: Torzilli Guido
Published: November 2005

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Engineering Silicon Oxide Surfaces Using Self‐Assembled Monolayers
Authors: Onclin Steffen , Ravoo Bart Jan , Reinhoudt David N.
Published: November 2005

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Palladium‐Catalysed Amination Reactions Using Cobalt‐Containing Bulky Phosphane Ligands
Authors: Lee Jian‐Cheng , Wang Ming‐Gin , Hong Fung‐E.
Published: November 2005

Aminations of aryl bromides by morpholine have been investigated using palladium complexes as catalyst precursors modified by the cobalt‐containing phosphane ligand [(μ‐PPh2CH2PPh2)Co2(CO)4][μ,η‐PhC≡CP(tBu)2] (1). Reactions were carried out under various conditions with satisfactory results. The components of the optimised reaction conditions consist of 1.0 mmol of aryl bromide, 1.2 equiv. of morpholine, 1.4 equiv. of NaOtBu, 1 mL of toluene and 1 mol‐% of a 1:1 mixture of 1 and Pd(OAc)2. In contrast, related aminations using [(μ‐PPh2CH2PPh2)Co2(CO)4][μ,η‐pyC≡CP(tBu)2] (2), [(μ‐PPh2CH2PPh2)Co2(CO)4][{μ,η‐PhC≡CP(cy)2}] (3) and [(μ‐PPh2CH2PPh2)Co2(CO)4][μ,η‐PhC≡CP(iPr)2] (4) as phosphane ligands do not exhibit comparable efficiency. A novel palladium complex 5, i.e. Pd(OAc) chelated by deprotonated 1 was obtained from the reaction of 1 with Pd(OAc)2. As revealed by the crystal structure, an orthometallation process occurs between the phenyl ring of 1 and the palladium ion. Presumably, the process is accompanied by release of one equivalent of acetic acid. The coordinated acetate ligand binds to the palladium ion in a bidentate chelating mode. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Oxo‐Entity‐Controlled Diastereomer Peculiarity of Rhenium(V) Complexes ReOX2(P~O)py [X = Cl, Br, I; P~O = (OCMe2CMe2O)POCMe2CMe2O(1–); py = pyridine]: Synthesis and Molecular and Crystal Structural Characterization
Authors: Rybak Witold K. , Skarżyńska Anna , Szterenberg Ludmiła , Ciunik Zbigniew , Głowiak Tadeusz
Published: November 2005

The stability of diastereomers of ReOX2(P~O)py complexes determined by the arrangement of the oxo‐entity O=Re(–O~P) is manifested in molecular recognition and crystallization behavior [X = Cl, Br, I; P~O = (OCMe2CMe2O)POCMe2CMe2O(1–); py = pyridine]. With X = Cl and Br both chiral cis [OC‐6–52] and achiral trans [OC‐6–15] complexes can be obtained concomitantly, while for X = I only a trans complex can be afforded. Molecular structures were characterized using NMR IR and UV/Vis spectroscopic methods with the aid of DFT computational analysis and were ultimately corroborated by the single‐crystal X‐ray diffraction method. These analyses revealed that the most stable diastereomers involve an O=Re(–O~P) oxo arrangement in an axial disposition reinforced with a phosphorus ligating atom mutually cis due to extensive π‐bonding both for chiral cis and achiral trans complexes, regardless of whether X = Cl, Br, or I. However, the disparate intramolecular geometry either cis or trans in the solid state results in enantiomorphic crystals related to space group P212121 (X = Cl, Br) or crystals pertinent to the centrosymmetric framework P21/c (X = Cl, Br, I), respectively. Thoughtful analysis of crystal structures reveals a supramolecular architecture due to intermolecular forces involving hydrogen bonding and electric dipole–dipole interactions (among other contact interactions). Thus, chiral cis complexes (X = Cl, Br) show helical crystal packing that succeeds in spontaneous resolution, while trans stereoisomers (X = Cl, Br, I) do not and rather exhibit a zig‐zag supramolecular framework. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Self‐Assembly of an Alkali Metal Cluster Stabilized by a New Flexidentate Metalloligand: Formation and Structure of Heterobimetallic Na–Mo and Cs–Mo 2D Networks
Authors: Khatua Snehadrinarayan , Dasgupta Sohaham , Biradha Kumar , Bhattacharjee Manish
Published: November 2005

A new tridentate ligand, {(3,5‐di‐tert‐butyl‐2‐hydroxybenzyl)amino}acetic acid, has been synthesized. This ligand forms [{Na4(H2O)4(μ‐H2O)2}(Mo2O5L2)2] (1), which contains an Na44+ cluster cation stabilized by [LMoO2(μ‐O)MoO2L]2–, upon reaction with Na2MoO4 in aqueous methanol. This compound has been characterized by various spectroscopic techniques and crystallizes in the triclinic space group P$\bar {1}$. Furthermore, compound 1 undergoes smooth exchange of Na+ for Cs+ to give [Cs2(Mo2O5L2)·H2O]n (2) upon treatment with CsCl in aqueous methanol. Similarly, 2 reacts with an excess of NaCl to produce 1. Complex 2 crystallizes in the monoclinic space group C2/c. The crystal structure of this compound reveals that the geometry of the [LMoO2(μ‐O)MoO2L]2– unit stays almost intact but that it stabilizes a polymeric chain of Cs+ cations, unlike in 1. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Syntheses, Structure and Intercalation Properties of Low‐Dimensional Phenylphosphonates, A(HO3PC6H5)(H2O3PC6H5) (A = Alkali Metal, NH4 and Tl)
Authors: Rao Koya Prabhakara , Vidyasagar Kanamaluru
Published: November 2005

Seven new low‐dimensional phenylphosphonates, A(HO3PC6H5)(H2O3PC6H5) [A = Li (1), Na (2), K (3), Rb (4), Cs (5), NH4 (6) and Tl (7)], have been synthesized and characterized by X‐ray diffraction, spectroscopic and thermal studies. They crystallize in triclinic unit cells with two formula units and have approximately planar arrangement of A+ ions, coordinated to oxygen atoms of phenylphosphonates, on both sides. Compounds 1 and 6 are one‐dimensional, whereas others are two‐dimensional. All of them undergo room‐temperature intercalation reactions with primary n‐alkylamines and ammonia. Single crystal X‐ray structures of compounds 1, 2 and 6 have been determined. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Access to Tri‐ and Tetracyclic Structures by Thermally Promoted and High‐Pressure‐Promoted [4+2] Cycloadditions of 2‐, 3‐ or 4‐Vinyl‐Substituted Binuclear Heterocycles
Authors: Le Strat Frédéric , Vallette Hélène , Toupet Loïc , Maddaluno Jacques
Published: November 2005

A set of 3‐(2‐alkoxyvinyl)benzofurans, ‐furopyridines and‐indoles 5–8 have been tested in [4+2] cycloaddition reactions. The results indicate that they all behave as good dienes, even with only moderately activated dienophiles such as acrylates or MVK. The endo/exo selectivity observed in the adducts depends on the activation conditions: in general, thermal conditions tend to favour the exo isomers, while high pressures preferentially provide the endo isomers. Only the (E) isomers of these dienes proved reactive, the (Z) isomers generally being recovered unaltered. The [4.4.0] binuclear heterocycles such as the isochromene compound 13 and the isoquinolinones 14–16 tested here proved to be significantly less reactive. Finally, the resulting tricyclic adducts 19 were engaged in ene reactions with NPM. Additions involving solely the endo isomers of these adducts took place, stereoselectively affording the succinimide derivatives 29, although in low yields. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Free surface flow during the filling of a cylinder
Authors: Abdullah Z. , Salcudean M.
Published: November 2005

A technique is proposed to model flows with free surfaces using the control volume method. The free surface is tracked by determining the locations of the ambient pressure in the domain. Special conditions are imposed on the nodes in the vicinity of the free surface. Flow visualization experiments are carried out to determine the free surface shapes and velocity distributions during the filling of a cylindrical container with water. Computations are carried out to model the flow in the experimental test case using a mesh transformation and the free surface treatment. The proposed free surface treatment yields results of better accuracy as compared with the results using the free slip condition. The predicted locations and heights of the spout are reasonable.
The effect of using non‐orthogonal boundary‐fitted grids for solving the shallow water equations
Authors: Nielsen Per , Skovgaard Ove
Published: November 2005

The purpose of this paper is to examine the effects of using non‐orthogonal boundary‐fitted grids for the numerical solution of the shallow water equations. Two geometries with well known analytical solutions are introduced in order to investigate the accuracy of the numerical solutions. The results verify that a reasonable departure from orthogonality can be allowed when the rate of change of cell areas is kept sufficiently small (i.e. it is not necessary to create a strictly orthogonal grid when the grid is sufficiently smooth).
Simple test calculations concerning finite element applications to numerical weather prediction
Authors: Steppeler J.
Published: November 2005

Different finite element schemes are investigated with respect to their application in numerical weather prediction. Different methods of staggering of variables are considered. The tests concern the accuracy of a Rossby wave prediction and the generation of noise in a geostrophic adjustment process. Theoretical results concerning the noise level of different schemes are confirmed by computations with a one‐dimensional model. Favourable results were obtained by hybrid schemes, using different Galerkin treatments for different terms of the dynamic equations.
A comprehensive analysis of the viscous incompressible flow in quasi‐three‐dimensional aerofoil cascades
Authors: Baskharone E. A. , McArthur D. R.
Published: November 2005

A rigorous model of the fully elliptic flow over the blade‐to‐blade stream surface in an annular aerofoil cascade is developed. The model accuracy stems from its precise simulation of the meridional hub‐to‐casing flow effects, including those of the shear stress components that are created by the spanwise velocity gradients. These stresses are unprecedentedly introduced in the flow‐governing equations in the form of source terms and are modelled as such. The final set of flow‐governing equations are solved using the Galerkin weighted residual method coupled with a biquadratic finite element of the Lagrangian type. The flow solution is verified against the numerical results of a fully three‐dimensional flow model and a set of experimental data, both concerning a low‐aspect‐ratio stator of an axial flow turbine under a low Reynolds number and subsonic flow operation mode. The numerical results in this case show well predicted aerofoil loading and pitch‐averaged exit flow conditions. Also evident is a substantial capability of the analysis in modelling such critical regions as the wake subdomain. It is further proven that the new terms in the governing equations enhance the quality of the numerical predictions in this class of flow problems.
On the theory of semi‐implicit projection methods for viscous incompressible flow and its implementation via a finite element method that also introduces a nearly consistent mass matrix. Part 1: Theory
Authors: Gresho Philip M.
Published: November 2005

Ever since the time of Chorin's classic 1968 paper on projection methods, there have been lingering and poorly understood issues related to the best—or even proper or appropriate—boundary conditions (BCs) that should be (or could be) applied to the ‘intermediate’ velocity when the viscous terms in the incompressible Navier–Stokes equations are treated with an implicit time integration method and a Poisson equation is solved as part of a ‘time step’. These issues also pervade all related methods that uncouple the equations by ‘splitting’ the pressure computation from that of the velocity—at least in the presence of solid boundaries and (again) when implicit treatment of the viscous terms is employed. This paper is intended to clarify these issues by showing which intermediate BCs are ‘best’ and why some that are not work well anyway. In particular we show that all intermediate BCs must cause problems related to the regularity of the solution near boundaries, but that a near‐miraculous recovery occurs such that accurate results are nevertheless achieved beyond the spurious boundary layer introduced by such methods. The mechanism for this ‘miracle’ is related to the existence of a higher‐order equation that is actually satisfied by the pressure. All that is required then for projection (splitting, fractional step, etc.) methods to work well is that the spurious boundary layer be thin—as has been largely observed in practice.
Finite element analysis of confined turbulent swirling flows
Authors: Benim A. C.
Published: November 2005

The finite element method is applied to incompressible and statistically steady confined turbulent swirling flows. A velocity–pressure formulation is employed. The momentum and continuity equations are solved using a segregated algorithm. Two turbulence models, namely the standard κ–ε model and the algebraic stress model, are considered. It is shown that the algebraic stress model leads to significantly more accurate results in swirling flows compared to the κ–ε model. A novel way of implementing the algebraic stress model is presented in which the stresses are coupled to the Navier–Stokes equations in such a way that they ‘correct’ the effective viscosity hypothesis. This formulation seems to provide a convenient approach for finite elements. In deriving the discretization equations, a streamline‐upwind/Petrov–Galerkin method is employed. Comparisons performed between various upwind schemes show that the numerical solution may be substantially affected by the particular upwind procedure used. The analysis is extended to the prediction of particle motion in turbulent swirling flow fields. Here the fluid turbulence is modelled adopting a stochastic approach. The influence of turbulence modelling on particle movement is investigated.
Uncoupled finite element solution of biharmonic problems for vector potentials
Authors: Ruas V. , Quartapelle L.
Published: November 2005

A method for the uncoupled solution of three‐dimensional biharmonic problems for the vector potential in viscous incompressible flow is presented. The strategy applied in a previous work on vector Poisson equations is employed to reduce the vector fourth‐order problem to a sequence of scalar biharmonic problems. A finite element aimed at the implementation of the method in a discrete version is considered. A conjugate gradient algorithm which is particularly efficient for the uncoupled solution method is also described.
Discretization of incompressible vorticity–velocity equations on triangular meshes
Authors: Choudhury Shenaz , Nicolaides R. A.
Published: November 2005

This paper describes a new approach to discretizing first‐ and second‐order partial differential equations. It combines the advantages of finite elements and finite differences in having both unstructured (triangular/tetrahedral) meshes and low‐order physically intuitive schemes. In this ‘co‐volume’ framework, the discretized gradient, divergence, curl, (scalar) Laplacian, and vector Laplacian operators satisfy relationships found in standard vector field theory, such as a Helmholtz decomposition. This article focuses on the vorticity–velocity formulation for planar incompressible flows. The algorithm is described and some supporting numerical evidence is provided.
Iterative adaptive implicit–explicit methods for flow problems
Authors: Liou J. , Tezduyar T. E.
Published: November 2005

Iterative versions of the adaptive implicit–explicit method are presented for the finite element computation of flow problems with particular reference to incompressible flows and advection–diffusion problems. The iterative techniques employed are the grouped element‐by‐element and generalized minimum residual methods.
Open boundary condition symposium benchmark solution: Stratified flow over a backward‐facing step
Authors: Leone John M.
Published: November 2005

This paper presents a detailed numerical solution to a simplified version of two‐dimensional stratified flow over a backward‐facing step with a Froude number of 16/9, a Reynolds number of 800 and a Prandtl number of 1—one of the Open Boundary Condition Symposium test problems. The steady state solution was derived by integrating the time‐dependent Boussinesq equations forward in time using a semi‐implicit finite‐element‐based model on a 38400‐element mesh. In addition to presenting the results derived on this grid, the paper also presents the results of a Richardson extrapolation calculation for a set of ‘key’ parameters. It is hoped that this solution can be used as a baseline to compare the performance of the various techniques discussed at the Open Boundary Condition Symposium.
An efficient algorithm for strain history tracking in finite element computations of non‐Newtonian fluids with integral constitutive equations
Authors: Luo X.‐L. , Mitsoulis E.
Published: November 2005

A new finite element technique has been developed for employing integral‐type constitutive equations in non‐Newtonian flow simulations. The present method uses conventional quadrilateral elements for the interpolation of velocity components, so that it can conveniently handle viscoelastic flows with both open and closed streamlines (recirculating regions). A Picard iteration scheme with either flow rate or elasticity increment is used to treat the non‐Newtonian stresses as pseudo‐body forces, and an efficient and consistent predictor‐corrector scheme is adopted for both the particle‐tracking and strain tensor calculations. The new method has been used to simulate entry flows of polymer melts in circular abrupt contractions using the K‐BKZ integral constitutive model. Results are in very good agreement with existing numerical data. The important question of mesh refinement and convergence for integral models in complex flow at high flow rate has also been addressed, and satisfactory convergence and mesh‐independent results are obtained. In addition, the present method is relatively inexpensive and in the meantime can reach higher elasticity levels without numerical instability, compared with the best available similar calculations in the literature.
An upwind scheme for the three‐dimensional boundary layer equations
Authors: Johnston L. J.
Published: November 2005

The development of a calculation method to solve the compressible, three‐dimensional, turbulent boundary layer equations is described. An implicit finite difference solution procedure is adopted involving local upwinding of convective transport terms. A consistent approach to discretization and linearization is taken by casting all equations in a similar form. The implementation of algebraic, one‐equation and two‐equation turbulence models is described. An initial validation of the method is made by comparing prediction with measurements in two quasi‐three‐dimensional boundary layer flows. Some of the more obvious deficiencies in current turbulence‐modelling standards for three‐dimensional flows are discussed.
Three‐dimensional adaptive finite element computations and applications to non‐Newtonian fluids
Authors: Dannelongue H. H. , Tanguy P. A.
Published: November 2005

An adaptive strategy for the finite element solution of three‐dimensional viscous flow problems is defined and implemented. The solution strategy is based on an advancing front mesh generator making use of binary data structures for fast geometrical data handling. The error is estimated a posteriori with a residual‐type bound. The error estimate is shown to exhibit proper convergence for tetrahedral elements. Its combination with the mesh generator and an interpolation scheme for unstructured meshes is shown to generate adaptive meshes and to reduce the solution cost for a given error level, as illustrated by the isothermal flow of a shear‐thinning fluid.
Transonic viscous‐inviscid interaction by a finite element method
Authors: Hafez M. M. , Habashi W. G. , Przybytkowski S. M.
Published: November 2005

A method is outlined for solving two‐dimensional transonic viscous flow problems, in which the velocity vector is split into the gradient of a potential and a rotational component. The approach takes advantage of the fact that for high‐Reynolds‐number flows the viscous terms of the Navier‐Stokes equations are important only in a thin shear layer and therefore solution of the full equations may not be needed everywhere. Most of the flow can be considered inviscid and, neglecting the entropy and vorticity effects, a potential model is a good approximation in the flow core. The rotational part of the flow can then be calculated by solution of the potential, streamfunction and vorticity transport equations. Implementation of the no‐slip and no‐penetration boundary conditions at the walls provides a simple mechanism for the interaction between the viscous and inviscid solutions and no extra coupling procedures are needed. Results are presented for turbulent transonic internal choked flows.
A boundary integral equation method for Navier‐Stokes equations—application to flow in annulus of eccentric cylinders
Authors: Ramesh P. S. , Lean M. H.
Published: November 2005

A novel Navier‐Stokes solver based on the boundary integral equation method is presented. The solver can be used to obtain flow solutions in arbitrary 2D geometries with modest computational effort. The vorticity transport equation is modelled as a modified Helmholtz equation with the wave number dependent on the flow Reynolds number. The non‐linear inertial terms partly manifest themselves as volume vorticity sources which are computed iteratively by tracking flow trajectories. The integral equation representations of the Helmholtz equation for vorticity and Poisson equation for streamfunction are solved directly for the unknown vorticity boundary conditions. Rapid computation of the flow and vorticity field in the volume at each iteration level is achieved by precomputing the influence coefficient matrices. The pressure field can be extracted from the converged streamfunction and vorticity fields. The solver is validated by considering flow in a converging channel (Hamel flow). The solver is then applied to flow in the annulus of eccentric cylinders. Results are presented for various Reynolds numbers and compared with the literature.
Numerical solution of 2D and 3D turbulent internal flow problems
Authors: Naixing Chen , Yanji Xu
Published: November 2005

The paper describes a method for solving numerically two‐dimensional or axisymmetric, and three‐dimensional turbulent internal flow problems. The method is based on an implicit upwinding relaxation scheme with an arbitrarily shaped conservative control volume. The compressible Reynolds‐averaged Navier‐Stokes equations are solved with a two‐equation turbulence model. All these equations are expressed by using a non‐orthogonal curvilinear co‐ordinate system. The method is applied to study the compressible internal flow in modern power installations. It has been observed that predictions for two‐dimensional and three‐dimensional channels show very good agreement with experimental results.
Stability analysis of finite difference schemes for two‐dimensional advection‐diffusion problems
Authors: Rigal Alain
Published: November 2005

This paper develops a stability analysis of second‐order, two‐ and three‐time‐level difference schemes for the 2D linear diffusion‐convection model problem. The corresponding 1D schemes have been extensively analysed in two previous papers by the same author. Most of these 2D schemes obviously generalize 1D schemes, i.e. their stencil only uses the nearest points and defines ‘product difference schemes’; however, the stability results are not always the exact generalization of the 1D stability properties. Moreover, the 1D nonviscous MFTCS scheme may only be generalized if one uses a nine‐point scheme. Numerical experiments for different values of the cell Reynolds number allow a comparison to be made between the theoretical and numerical stability limits.
Finite difference representations of non‐linear waves
Authors: Pedersen Geir
Published: November 2005

The work concerns cnoidal and solitary wave solutions of the Boussinesq equations in the context of finite difference methods. The existence of permanent wave‐forms is discussed and approximate solutions are found for one particular discrete formulation by perturbation techniques. These techniques can be applied to most difference and regular element discretizations of equations describing weakly non‐linear and dispersive waves. No proof of convergence of the perturbation expansions is established, but the appropriateness of the solutions is confirmed through comparison with the results of computer simulations. From the perturbation series it is found that the phase speed of solitons is useless for the evaluation of numerical methods and that asymmetries in the discrete equations may ruin the soliton solution. The availability of a discrete closed‐form solution is especially important for discussions concerning the existence and accuracy of permanent wave‐forms with oblique orientations relative to the grid.
Lagrangian finite element method for free surface Navier‐Stokes flow using fractional step methods
Authors: Hayashi Masahiro , Hatanaka Katsumori , Kawahara Mutsuto
Published: November 2005

This paper presents a finite element analysis based on the Lagrangian description for unsteady incompressible viscous fluid flow with a free surface. The behaviour of the fluid is expressed by the unsteady Navier‐Stokes equation. For numerical integration in time the fractional step method is used. This method is useful because one can use the same linear interpolation functions for both velocity and pressure. In this paper, four variations of the fractional step method are presented and the numerical results are compared. To confirm the effectiveness of these methods, solitary wave propagation is analysed.
Computation of normal impinging jets in cross‐flow and comparison with experiment
Authors: Knowles K. , Bray D.
Published: November 2005

The PHOENICS code has been used to model the flow field surrounding subsonic and underexpanded jets impinging on a ground plane in the presence of a cross‐flow, for cases with both a fixed ground plane and a ‘rolling road’. The standard k‐ε turbulence model is used, without correction factors. It is confirmed that this overpredicts the free jet entrainment rate; the wall jet spreading rate is slightly underpredicted but the initial thickness is too high. Agreement with experiment is, nevertheless, much better than for previous calculations, showing the importance of the extent of the grid used. The ground vortex formed in cross‐flow is shown to move with varying effective velocity ratio and with rolling road operation in the same manner as experimentally observed. Ground vortex self‐similarity is also accurately predicted with the numerical modelling.
Navier‐Stokes computations of horseshoe vortex flows
Authors: Deng G. B. , Piquet J.
Published: November 2005

The computation of the incompressible three‐dimensional turbulent viscous flow about an aerofoil/flat plate junction is investigated. An iterative, fully decoupled technique is applied to the Reynolds‐averaged Navier‐Stokes equations (RANSEs) written in a non‐orthogonal curvilinear body‐fitted co‐ordinate system. The results of the computations are compared with well‐documented experiments.
A simple numerical technique for turbulent flows with free surfaces
Authors: Lemos C. M.
Published: November 2005

A simple technique is presented for the numerical solution of two‐dimensional time‐dependent flows, either laminar or turbulent, involving multiple free surfaces of arbitrary configuration. The governing equations are the Reynolds equations for incompressible fluids with Boussinesq closure, the k‐ and ϵ‐equations and an additional equation describing the fluid configuration. This technique can potentially describe the propagation, deformation and overturning of pre‐breaking waves and the mean flow, surface configuration and turbulence field after breaking. The properties of the method are illustrated by several calculational examples. The main parts of the algorithm are optimized for vector processing in a form suitable for installation in supercomputer facilities.
Preconditioned conjugate gradient methods for the incompressible Navier‐Stokes equations
Authors: Chin P. , D'Azevedo E. F. , Forsyth P. A. , Tang W.‐P.
Published: November 2005

A robust technique for solving primitive variable formulations of the incompressible Navier‐Stokes equations is to use Newton iteration for the fully implicit non‐linear equations. A direct sparse matrix method can be used to solve the Jacobian but is costly for large problems; an alternative is to use an iterative matrix method. This paper investigates effective ways of using a conjugate‐gradient‐type method with an incomplete LU factorization preconditioner for two‐dimensional incompressible viscous flow problems. Special attention is paid to the ordering of unknowns, with emphasis on a minimum updating matrix (MUM) ordering. Numerical results are given for several test problems.