bluuebunny/crossref_metadata_2025_split huggingface dataset:
Projection method with self‐adaptive time steps for LES of ignition and extinction in non‐premixed jet flames
Authors: Liu Yi , Chen Yongqiang , Kulasegaram Sivakumar 
Published: December 2008

AbstractIn this paper, a modified projection method is combined with a self‐adaptive time step procedure to develop numerical scheme for large eddy simulation (LES) of low Ma number turbulent reactive flows. The projection method introduced by Chorin is modified in this study to satisfy the simulation requirement of low Ma number reactive flow. The time step in this computation is automatically determined according to the time scales of both chemical reaction and turbulent fluctuations. This enables the simulation to capture detailed flow structures with less computational time. Numerical simulation of methane–air jet flames is carried out as an example to validate the developed numerical scheme. The mechanism of a simplified 4‐step chemical kinetics is applied for the methane–air reaction. The dynamic model is adopted for the turbulent motion of sub‐grid scale (SGS). The dynamic similarity model is used as the SGS model for the reaction rate. The LES results satisfactorily depict the ignition process of the turbulent jet flames and illustrate lucid and detailed coherent structures of the fully developed turbulent reactive jet flow. The LES results also exhibit the mechanism and characteristics of local extinction. The method developed in this study provides an effective way to capture more flow details with less computational time. In addition the method also helps one to investigate the mechanism of ignition and local extinction in jet flames. Copyright © 2008 John Wiley & Sons, Ltd.
Triple‐Resonance Coherent Anti‐Stokes Raman Scattering Microspectroscopy
Authors: Min Wei , Lu Sijia , Holtom Gary R. , Xie X. Sunney 
Published: December 2008

AbstractFluorescence‐free microscopy: A new nonlinear optical microspectroscopy technique, femtosecond (fs) triple‐resonance coherent anti‐Stokes Raman scattering, in which the amplitude and phase of input fs laser pulses are optimally shaped to be in triple resonance with the molecular electronic and vibrational transitions, generates a coherent nonlinear signal beam at a new color with a highest possible efficiency (see figure).magnified image
Critical Size for O2 Dissociation by Au Nanoparticles
Authors: Roldán Alberto , González Silvia , Ricart Josep Manel , Illas Francesc 
Published: December 2008

AbstractDensity functional theory calculations predict that the presence of low‐coordination Au atoms is not enough to dissociate O2, that there is a common pathway for O2 dissociation on Au nanoparticles and that there is critical size for Au nanoparticles to dissociate O2 (see figure).magnified imageDensity functional theory calculations carried out for a series of Au nanoparticles as well as for extended systems containing low‐coordinated sites show that the presence of low‐coordinate Au atoms is not enough to dissociate O2. Strong adsorption of molecular oxygen on Au nanoparticles is a necessary but not sufficient condition for O2 dissociation, there is a common pathway for O2 dissociation on these nanoparticles and there is critical size for Au nanoparticles to dissociate O2.
The Influence of Charge Transport and Recombination on the Performance of Dye‐Sensitized Solar Cells
Authors: Wang Mingkui , Chen Peter , Humphry‐Baker Robin , Zakeeruddin Shaik M. , Grätzel Michael 
Published: December 2008

AbstractElectrochemical impedance spectroscopy (EIS) and transient voltage decay measurements are applied to compare the performance of dye sensitized solar cells (DSCs) using organic electrolytes, ionic liquids and organic‐hole conductors as hole transport materials (HTM). Nano‐crystalline titania films sensitized by the same heteroleptic ruthenium complex NaRu(4‐carboxylic acid‐4′‐carboxylate) (4,4′‐dinonyl‐2,2′‐bipyridyl)(NCS)2 , coded Z‐907Na are employed as working electrodes. The influence of the nature of the HTM on the photovoltaic figures of merit, that is, the open circuit voltage, short circuit photocurrent and fill factor is evaluated. In order to derive the electron lifetime, as well as the electron diffusion coefficient and charge collection efficiency, EIS measurements are performed in the dark and under illumination corresponding to realistic photovoltaic operating conditions of these mesoscopic solar cells. A theoretical model is established to interpret the frequency response off the impedance under open circuit conditions, which is conceptually similar to photovoltage transient decay measurements. Important information on factors that govern the dynamics of electron transport within the nanocrystalline TiO2 film and charge recombination across the dye sensitized heterojunction is obtained.
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
Authors: Pitoňák Michal , Neogrády Pavel , Černý Jiří , Grimme Stefan , Hobza Pavel 
Published: December 2008

AbstractScaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third‐order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H‐bonded, dispersion‐controlled and mixed non‐covalent complexes from the S22 data set. Performance of this so‐called MP2.5 (third‐order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin‐component MP2 based methods, e.g. SCS–MP2, SCSN–MP2 and SCS(MI)–MP2. In particular, a very balanced treatment of hydrogen‐bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab‐initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non‐covalently bound systems.
Physicochemical Characterization of Subporphyrazines—Lower Subphthalocyanine Homologues
Authors: Rahman G. M. Aminur , Lüders Daniela , Rodríguez‐Morgade M. Salomé , Caballero Esmeralda , Torres Tomás , Guldi Dirk M. 
Published: December 2008

AbstractThe periphery is central: The luminescent properties of boron(III) subporphyrazines are strongly influenced by their peripheral functionalization. These photoactive materials generate long‐lived triplet excited states that mediate the sensitized production of singlet oxygen. Furthermore, their ability to behave either as oxidizing or reducing chromophores is promising for their application in molecular photovoltaics.magnified imagePhysicochemical characterization of boron(III) subporphyrazines (SubPzs)—lower subphthalocyanine (SubPc) homologues—has been carried out for the first time. The SubPz macrocycle can act both as an oxidizing and a reducing entity, giving rise to stable radical anion or radical cation species, respectively. SubPzs are luminescent and exhibit fluorescence quantum yields that are in the range known for SubPcs. The peripheral substitution plays a dramatic role with respect to the luminescence properties. Moreover, as with SubPcs, deactivation of the singlet excited state of the SubPzs by intersystem crossing affords long‐lived triplet excited states, which are amenable to being used as singlet‐oxygen generators. Subporphyrazines are also promising electro‐ and photoactive materials for molecular photovoltaics.
Sustainable Synthesis of Aldehydes, Ketones or Acids from Neat Alcohols Using Nitrogen Dioxide Gas, and Related Reactions
Authors: Naimi‐Jamal M. Reza , Hamzeali Hamideh , Mokhtari Javad , Boy Jürgen , Kaupp Gerd 
Published: December 2008

AbstractBenzylic alcohols are quantitatively oxidized by gaseous nitrogen dioxide to give pure aromatic aldehydes. The reaction gas mixtures are transformed to nitric acid, which renders the processes free of waste. The exothermic gas–liquid or gas–solid reactions profit from the solubility of nitrogen dioxide in the neat benzylic alcohols. The acid formed impedes further oxidation of the benzaldehydes. The neat isolated benzaldehydes and nitrogen dioxide quantitatively give the benzoic acids. Solid long‐chain primary alcohols are directly and quantitatively oxidized with nitrogen dioxide gas to give the fatty acids in the solid state. The oxidations with ubiquitous nitrogen dioxide are extended to solid heterocyclic thioamides, which gives disulfides, and to diphenylamine, which gives tetraphenylhydrazine. These sustainable (green) specific oxidation procedures produce no dangerous residues from the oxidizing agent or from auxiliaries.
An uplink resource allocation scheme for OFDMA‐based cognitive radio networks
Authors: Wang Wei , Wang Wenbo , Lu Qianxi , Peng Tao 
Published: December 2008

AbstractCognitive radio makes it possible for an unlicensed user to access a spectrum unoccupied by licensed users. In cognitive radio networks, extra constraints on interference temperature need to be introduced into radio resource allocation. In this paper, the uplink radio resource allocation is investigated for OFDMA‐based cognitive radio networks. In consideration of the characteristics of cognitive radio and OFDMA, an improved water‐filling power allocation scheme is proposed under the interference temperature constraints for optimal performance. Based on the improved water‐filling power allocation, a simple subcarrier allocation algorithm for uplink is proposed. The subcarrier allocation rules are obtained by theoretical deduction. In the uplink subcarrier allocation algorithm, the subcarriers are allocated to the users with the best channel quality initially and then adjusted to improve the system performance. A cursory water‐filling level estimation method is used to decrease the complexity of the algorithm. Asymptotic performance analysis gives a lower bound of the stability of the water‐filling level estimation. The complexity and performance of the proposed radio resource allocation scheme are investigated by theoretical analysis and numerical results. Copyright © 2008 John Wiley & Sons, Ltd.
Application‐layer community‐oriented uplink scheduler for CDMA networks
Authors: Demestichas Konstantinos P. , Adamopoulou Evgenia F. , Theologou Michael E. 
Published: December 2008

AbstractThis paper focuses on community‐based mobile applications and delivers an efficient application‐layer uplink scheduler for the collection of community responses in CDMA networks, capable of pursuing the best possible compromise between delay and radio resource constraints. The scheduling problem is mathematically formulated and solved, based on a novel probabilistic approach inspired by the birthday paradox. Results of the proposed approach are presented and analyzed. Copyright © 2008 John Wiley & Sons, Ltd.
Neuerungen bei den Baustoffen in DIN 1053‐11 und ‐13
Authors: Brameshuber Wolfgang , Schmidt Ulf , Graubohm Markus 
Published: December 2008

AbstractDer aktuelle Bearbeitungsentwurf von DIN 1053 enthält eine Reihe von Neuerungen in Bezug auf die Baustoffe, die Bemessung sowie Ausführung und Konstruktion. Die nderungen und Neuerungen bei den Baustoffen sowie deren Festigkeits‐ und Verformungseigenschaften, die entsprechend dem aktuellen Entwurfsstatus der Normen DIN 1053‐11 (Vereinfachtes Nachweisverfahren für unbewehrtes Mauerwerk) und DIN 1053‐13 (Genaueres Nachweisverfahren für unbewehrtes Mauerwerk) Berücksichtigung finden sollen, werden in diesem Beitrag vorgestellt und erläutert.
A detailed investigation of maternally inherited diabetes and deafness (MIDD) including clinical characteristics, C‐peptide secretion, HLA‐DR and ‐DQ status and autoantibody pattern
Authors: Hosszúfalusi Nóra , Karcagi Veronika , Horváth Rita , Palik Éva , Várkonyi Judit , Rajczy Katalin , Prohászka Zoltán , Szentirmai Csaba , Karádi István , Romics László , Pánczél Pál 
Published: December 2008

AbstractBackground This article presents a clinically characterization of the mitochondrial DNA mutation (A3243G) associated with maternally inherited diabetes and deafness (MIDD) syndrome in two families.Methods Six patients with MIDD and one mutation‐positive relative with normal glucose tolerance (NGT) were examined. Fasting serum C‐peptide was measured in all subjects and compared with controls having NGT (n = 14). C‐peptide response to an intravenous glucose tolerance test (IVGTT) was investigated in the diabetic patients not treated with insulin (n = 3) and in the mutation‐positive healthy individual and compared with the controls.Results The A3243G heteroplasmy value varied between 5 and 30%. All A3243G carriers had HLA‐DR1‐DQ5 haplotype, and either the ‐DQ5 or the ‐DQ6 allele. The fasting and the serum C‐peptide levels at 120 min during the IVGTT did not differ between the A3243G carriers and the controls. A missing first phase and a decreased total C‐peptide response was detected in the mutation‐positive diabetics compared with controls (p < 0.0001). The same abnormality was found in the A3243G carrier with NGT. Circulating islet cell antibody (ICA) was present in three patients with MIDD. Glutamic acid decarboxylase (GAD), tyrosine phosphatase‐like protein IA‐2 (IA‐2) and mitochondrial antibodies were missing. The diagnosis of MIDD was delayed in each case.Conclusions A missing first phase and a decreased total C‐peptide response during an IVGTT was characteristic for the A3243G mutation. The fasting C‐peptide level of the carriers did not differ from the controls. Circulating ICA was present in some patients, but GAD, IA‐2 and mitochondrial antibodies were absent. All subjects had HLA‐DR1‐DQ5 haplotype, and either ‐DQ5 or ‐DQ6 alleles. Copyright © 2008 John Wiley & Sons, Ltd.
Emotional perception in eating disorders
Authors: Joos Andreas A.B. , Cabrillac Emmanuelle , Hartmann Armin , Wirsching Michael , Zeeck Almut 
Published: December 2008

AbstractObjective:It remains an open question whether there are basic emotional perception and emotional processing deficits in eating disorders (ED). The aim of this study was to explore deficits in emotional perception in restrictive anorexia nervosa (AN‐R) and bulimia nervosa (BN), using visual emotional stimuli.Method:Thirty‐four patients with ED (19 with BN and 15 with AN‐R) were compared with 25 controls. Visual stimuli from the international affective picture system were used.Results:Patients with AN‐R showed increased fear when confronted with stimuli containing anger, whereas patients with BN showed a tendency towards decreased fear. There were no other fundamental differences in the emotional perception of fear, happiness, sadness, and anger.Discussion:The finding of increased fear when exposed to the emotion of anger might be attributed to introversion and conflict avoidance of anorectic patients. No other basic deficiency of emotional perception was found. © 2008 by Wiley Periodicals, Inc. Int J Eat Disord, 2009
Dysfunctional schemas and eating pathology in overweight youth: A case–control study
Authors: Van Vlierberghe Leen , Braet Caroline , Goossens Lien 
Published: December 2008

AbstractObjective:This study aimed to investigate in overweight adolescents the association of dysfunctional schemas (negative basic beliefs about the self and one's relationships with others) on one hand and eating disorder (ED) symptoms and depression on the other hand.Method:Participants were 32 overweight adolescents experiencing loss of control over eating (LC) and 32 overweight youngsters experiencing no loss of control over eating (NoLC), matched on referral status, age, gender, and degree of overweight. Adolescents were interviewed with the Eating Disorder Examination—Child version and completed the Young Schema Questionnaire and the Children's Depression Inventory.Results:The LC group displayed a greater severity of dysfunctional schemas than the NoLC group. Maladaptive schemas were related to ED cognitions, dietary restraint attitudes, and depressive symptoms.Discussion:In overweight youngsters, ED symptoms are associated with dysfunctional thinking patterns and negative affect. © 2008 by Wiley Periodicals, Inc. Int J Eat Disord, 2009
Anorexia Nervosa: Beyond boundaries
Authors: Qadan Laila 
Published: December 2008

AbstractObjectiveTo describe Anorexia Nervosa in a patient from the Middle‐East where this condition is believed to be rare.MethodThe diagnosis of Anorexia Nervosa was based on detailed history and physical examination, and was in accordance with DSM‐IV diagnostic criteria.DiscussionAnorexia Nervosa should not be overlooked in Middle‐Eastern cultures. Local values may play an important role in the management of the disease. © 2008 by Wiley Periodicals, Inc. Int J Eat Disord, 2009
Statistical analysis of nitrate concentrations from the Rivers Frome and Piddle (Dorset, UK) for the period 1965–2007
Authors: Howden N. J. K. , Burt T. P. 
Published: December 2008

AbstractThe results presented here update those of Casey and Clarke (Freshwater Biology, 1979), ecologists who studied nitrate concentrations in the River Frome in southern England from 1965 to 1976, finding that average annual nitrate concentrations were increasing at the rate of around 0·11 mg NO3N l−1 year−1. Statistical analyses at the same East Stoke site for the period 1978 to 2003 are presented and results are compared with the neighbouring River Piddle for the period 1978 to 2007 which, unlike the Frome, lies entirely within the Chalk in its upper reaches. The method of Casey and Clarke (1979) is followed in applying general linear and nonlinear estimation models (NEMs) to explore the sources of variation in the nitrate concentration data. The proportions of the total variation in nitrate concentration attributable to differences between years and to differences between months are similar for the Frome in both periods. For the Frome and Piddle models from 1978 onwards, an even greater proportion of variation is explained by differences between years rather than differences between months, suggesting that long‐term change is the dominant effect. Analyses of annual mean nitrate concentration data show a sustained linear trend over the study period for both rivers and indicate that the rate of increase of annual mean nitrate concentration continues at a rate not significantly different from that found by Casey and Clarke (1979). Four versions of a NEM were applied, including the original Casey and Clarke (1979) model. The inclusion of flow variables adds little to the overall explanation and a cosine index remains the most effective descriptor of seasonal variations in nitrate concentration, suggesting seasonal in‐stream biological uptake as a dominant control, rather than hydrological catchment response. Copyright © 2008 John Wiley & Sons, Ltd.
Electronic Spectra of Mono‐ and Dinuclear Complexes of Fully π‐Conjugated salphen Ligands Synthesized by Using 2,6‐Dihydroxynaphthalene Carbaldehydes
Authors: Houjou Hirohiko , Motoyama Takatoshi , Araki Koji 
Published: December 2008

AbstractA series of mono‐ and dinuclear zinc(II), copper(II), nickel(II), and iron(III) complexes of novel salphen ligands were synthesized and spectroscopically characterized. The mononuclear ligand (H2L1) was synthesized from 2,6‐dihydroxynaphthalene‐1‐carbaldehyde and an o‐phenylenediamine; the dinuclear ligand (H4L2), which was not isolated, contains a 2,6‐dihydroxynaphthalene‐1,5‐dicarbaldimine linkage that enables extended π‐conjugation over two salphen units. Bymeans of a controlled sequence of condensation reactions, the constituents were built into either mono‐ ([ML1]) or dinuclear complexes ([M2L2]). The UV/Vis spectra of the [M2L2] complexes exhibited absorbances that were approximately twice as intense as those of the [ML1] complexes, as well as a 30–50‐nm bathochromic shift and considerable extension of the low‐energy absorption edge relative to the spectrum of [ML1]. The spectra of the complexes showed markedly intensified peaks in various regions, depending on M, which implies that the effects of extension of π‐conjugation were due to more than simple additivity.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Application of MALDI‐TOF mass spectrometry in lipidomics
Authors: Fuchs Beate , Schiller Jürgen 
Published: December 2008

AbstractLipids are of high interest on different levels. First, lipids as triacylglycerols (TAG) (particularly different vegetable oils) are of immense commercial interest. Second, lipids are of high relevance for different in vivo processes. For instance, the diagnostics of changes of the lipoproteins of human blood is very important in vascular diseases, whereas phospholipids (PL) are crucial for the properties of the cellular membrane and some selected PL were also recognized to represent important second messengers. Although there are many different methods (including different chromatographic and spectroscopic approaches) available, mass spectrometry (MS) is the most versatile tool of lipid analysis, with or without prior separation steps. Although several different ionization techniques are capable of producing ions from the lipids of interest, matrix‐assisted laser desorption and ionization time‐of‐flight (MALDI‐TOF) MS is the simplest and most convenient method. This review gives a short methodological survey of the capabilities and drawbacks of MALDI‐TOF MS and discusses its role in lipidomic studies. Although a summary about PL analysis will also be given, the focus of this review is the analysis of apolar lipids as TAG, cholesterol and cholesteryl esters. Aspects of sample preparations and the avoidance of pitfalls are also highlighted. Finally, it is the aim of this paper to show that MALDI MS provides data comparable to other modern MS methods, but in a faster and more convenient way.
Lipidomic methodologies applicable to the study of endocannabinoids and related compounds: Endocannabinoidomics
Authors: Bisogno Tiziana , Piscitelli Fabiana , Di Marzo Vincenzo 
Published: December 2008

AbstractThe identification of the endogenous ligands of the cannabinoid CB1and CB2receptors (endocannabinoids) as lipids nominally derived from arachidonic acid was a further demonstration that lipid molecules can be endowed with important signaling functions. This discovery was paralleled by the development of ever more sophisticated technologies for the profiling of small molecules, and the subsequent birth and exponential growth of the discipline of “metabolomics” and, in the case of analytical techniques for lipids, of its subdiscipline known as “lipidomics”. The application of lipidomics to the analysis of endocannabinoids, and of endocannabinoid‐like molecules with activities also at non‐cannabinoid receptors, is now culminating in the identification of more families of fatty acid derivatives, thus revealing what has been defined as the “endocannabinoid metabolome”, and in the development of specific techniques for the lipidomic profiling of these molecules. These new analytical advances are discussed in this article.
A Facile and Efficient Oxalyldihydrazide/Ketone‐Promoted Copper‐Catalyzed Amination of Aryl Halides in Water
Authors: Zhu Xinhai , Su Li , Huang Liye , Chen Gong , Wang Jinlong , Song Huacan , Wan Yiqian 
Published: December 2008

AbstractA novel three‐component catalyst CuO/oxalyldihydrazide/hexane‐2,5‐dione was a very convenient, economic, and effective catalytic system for the Ullmann‐type C–N coupling reaction in water. Both aryl bromides and aryl iodides could be aminated by a variety of amines even at room temperature or with heating to afford very good isolated yields. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)