bluuebunny/crossref_metadata_2025_split huggingface dataset:
A multiscale scheme for modeling catalytic flow reactors
Authors: Majumder Debarshi , Broadbelt Linda J. 
Published: November 2006

AbstractA multiscale modeling approach was developed to capture concentration variations in the fluid in two dimensions for catalytic flow reactors. The methodology couples continuum descriptions of the fluid phase and kinetic Monte Carlo simulations of the catalyst domain. A number of catalytic domains, placed as patches along the length of the reactor, were solved using kinetic Monte Carlo (kMC) and linked with a finite difference (FD) solver for the fluid phase. Patch dynamics concepts, such as lifting, restriction and interpolation, were employed to provide the complete set of boundary conditions to the continuum solver. A simple kinetic mechanism involving adsorption, desorption and a single‐step surface reaction was used to validate the approach by comparing the solution obtained using the multiscale scheme with a model solved using a wholly implicit solution. Solutions from a mean‐field model and the multiscale scheme for a system in which surface diffusion was low were then contrasted. © 2006 American Institute of Chemical Engineers AIChE J, 2006
PVRL1 variants contribute to non‐syndromic cleft lip and palate in multiple populations
Authors: Avila Joseph R. , Jezewski Peter A. , Vieira Alexandre R. , Orioli Iêda M. , Castilla Eduardo E. , Christensen Kaare , Daack‐Hirsch Sandra , Romitti Paul A. , Murray Jeffrey C. 
Published: November 2006

AbstractPoliovirus Receptor Like‐1 (PVRL1) is a member of the immunoglobulin super family that acts in the initiation and maintenance of epithelial adherens junctions and is mutated in the cleft lip and palate/ectodermal dysplasia 1 syndrome (CLPED1, OMIM #225000). In addition, a common non‐sense mutation in PVRL1 was discovered more often among non‐syndromic sporadic clefting cases in Northern Venezuela in a previous case‐control study. The present work sought to ascertain the role of PVRL1 in the sporadic forms of orofacial clefting in multiple populations. Multiple rare and common variants from all three splice isoforms were initially ascertained by sequencing 92 Iowan and 86 Filipino cases and CEPH controls. Using a family‐based analysis to examine these variants, the common glycine allele of the G361V coding variant was significantly overtransmitted among all orofacial clefting phenotypes (P = 0.005). This represented G361V genotyping from over 800 Iowan, Danish, and Filipino families. Among four rare amino acid changes found within the V1 and C1 domains, S112T and T131A were found adjacent to critical amino acid positions within the V1 variable domain, regions previously shown to mediate cell‐to‐cell and cell‐to‐virus adhesion. The T131A variant was not found in over 1,300 non‐affected control samples although the alanine is found in other species. The serine of the S112T variant position is conserved across all known PVRL1 sequences. Together these data suggest that both rare and common mutations within PVRL1 make a minor contribution to disrupting the initiation and regulation of cell‐to‐cell adhesion and downstream morphogenesis of the embryonic face. © 2006 Wiley‐Liss, Inc.
Catalytic effect of ferricyanide between myoglobin and luminol and effect of temperature
Authors: Gao Xin , Liu Yanhong , Song Zhenghua 
Published: November 2006

AbstractSpecific catalytic oxidation of oxymyoglobin (MbO2) and luminol by ferricyanide was studied in a flow‐injection system. MbO2 in different redox states (ferric and ferrous) was oxidized to Mb(FeIII) by ferricyanide, and then specific binding of the ferrocyanide anion to Mb(FeIII) to the His 119 (GH1) region accelerated the electron transfer between Mb(FeIII) and luminol, which produced a chemiluminescence (CL) signal at 425 nm. The increased CL emission was correlated with the myoglobin concentration in the range 0.16–7.5 µg/mL. Thermogravimetry and differential scanning calorimetry were used to investigate the temperature effects on this reaction. The results showed that the CL intensity in the presence of myoglobin changed considerably with heating in the range 15–50°C, and the maximal CL intensity was observed at 40°C, corresponding to the glass transition temperature of myoglobin. The effect of different ligands and interferences were also studied. Copyright © 2006 John Wiley & Sons, Ltd.
Studies on PVP hydrogel‐supported luminol chemiluminescence: 1. Kinetic and mechanistic aspects using multivariate factorial analysis
Authors: Bastos Erick Leite , Ciscato Luiz Francisco Monteiro Leite , Bartoloni Fernando Heering , Catalani Luiz Henrique , Baader Wilhelm Josef 
Published: November 2006

AbstractThe chemiluminescent oxidation of luminol by hydrogen peroxide in the presence of hemin is revisited in an UV‐C cross‐linked PVP hydrogel. Chemiluminescence properties such as initial light intensity (I0), area of emission (S) and observed rate constants (kobs) are studied, varying the concentration of all reactants using a multivariate factorial approach. Copyright © 2006 John Wiley & Sons, Ltd.
Glycine Conjugates in a Lepidopteran Insect Herbivore—The Metabolism of Benzylglucosinolate in the Cabbage White Butterfly, Pieris rapae
Authors: Vergara Fredd , Svatoš Aleš , Schneider Bernd , Reichelt Michael , Gershenzon Jonathan , Wittstock Ute 
Published: November 2006

AbstractHerbivores have developed a wide array of countermeasures to overcome plants' chemical defences. Larvae of the cabbage white butterfly, Pieris rapae, feed exclusively on plants of the Brassicales order, which are defended by the glucosinolate–myrosinase system. The defensive function of this system comes from toxic isothiocyanates that are formed when glucosinolates are hydrolysed by myrosinases upon tissue damage. Here we show that P. rapae larvae convert benzylglucosinolate to phenylacetylglycine, which is released in their faeces. Feeding experiments with isotopic tracers suggest that phenylacetonitrile and phenylacetic acid are intermediates in this conversion. We also identified additional glycine and isoserine (2‐hydroxy‐3‐aminopropanoic acid) conjugates with benzoate and indole‐3‐carboxylate from P. rapae faeces extracts. This is the first description of such conjugates from lepidopteran insects.
Asymmetric Synthesis of Rubiginones A2 and C2 and Their 11‐Methoxy Regioisomers
Authors: Carreño M. Carmen , Somoza Álvaro , Ribagorda María , Urbano Antonio 
Published: November 2006

AbstractConvergent enantioselective syntheses of angucyclinone‐type natural products rubiginones A2 (2) and C2 (1) and their 11‐methoxy regioisomers 3 a and 3 b have been achieved by using two domino processes from a common enantiomerically pure 1‐vinylcyclohexene 4. Key steps in the synthesis of this diene were the stereoselective conjugate addition of AlMe3 on (SS)‐[(p‐tolylsulfinyl)methyl]‐p‐quinol (9) and the elimination of the β‐hydroxy sulfoxide fragment, after oxidation to sulfone, to recover a carbonyl group. The first domino sequence comprised Diels–Alder reaction with a sulfinyl naphthoquinone followed by sulfoxide elimination. An efficient opposite regioselection in the cycloaddition step was achieved in the convergent construction of the tetracyclic skeleton using a sulfoxide at C‐2 or C‐3 of the dienophiles 5 or 6, derived from 5‐methoxy‐1,4‐naphthoquinone. The second domino process, triggered by oxygen and sunlight, allowed the transformation of the initial tetracyclic adducts into the final products after B ring aromatization, silyl deprotection and C‐1 oxidation.
Imaging with Chemical Analysis: Adsorbed Structures Formed during Surface Chemical Reactions
Authors: Locatelli Andrea , Kiskinova Maya 
Published: November 2006

AbstractImaging surfaces and interfaces with structural and chemical specificity has been essential for understanding a variety of phenomena occurring in adsorbed layers during surface chemical reactions. A recent achievement of chemical imaging with spectroscopic analysis is the experimental proof of theoretically predicted spontaneous formation of regular patterns of metal adatoms during surface chemical reactions. An attractive feature of this finding is that the reaction rate and adlayer coverage can be employed to precisely control the morphology of the structures. The mechanisms of these self‐organisation phenomena, driven by the interplay between energetic principles and kinetics, opens a conceptually novel route to creating a wide range of surface‐supported functional structures at the micro‐ and nanometre length scales.
Preparation and application of a new doubly tethered chiral stationary phase containing NCH3 amide linkage based on (+)‐(18‐crown‐6)‐2,3,11,12‐tetracarboxylic acid
Authors: Hyun Myung Ho , Cho Yoon Jae , Song Yanci , Choi Hee Jung , Kang Bu Sung 
Published: November 2006

AbstractA new doubly tethered chiral stationary phase (CSP 5) based on (+)‐(18‐crown‐6)‐2,3,11,12‐tetracarboxylic acid was developed by attaching the second tethering group to silica gel through a carbon atom of the first tethering group of the corresponding singly tethered CSP (CSP 2) containing an NCH3 tertiary amide linkage, which was previously developed in our laboratory, in order to enhance the CSP stability without the loss of chiral recognition efficiency. The new CSP was quite effective in the resolution of various racemic α‐amino acids, amines, and amino alcohols, and the chiral recognition efficiency of the new CSP was even greater than that of the corresponding singly tethered CSP especially in terms of the resolution factors (RS). The stability of the new CSP was greater than that of the corresponding singly tethered CSP. The chromatographic resolution behaviors of the new CSP were generally consistent with those of the corresponding singly tethered CSP. Chirality, 2006. © 2006 Wiley‐Liss, Inc.
Intended and unintended effects of an eating disorder educational program: Impact of presenter identity
Authors: Schwartz Marlene B. , Thomas Jennifer J. , Bohan Kristin M. , Vartanian Lenny R. 
Published: November 2006

AbstractObjective:This study examines the impact of presenter identity on the intended and unintended effects of an eating disorder educational program.Method:High school students viewed one of two identical videotaped discussions about eating disorders. In one condition, the presenter was identified as an “eating disorder specialist”; in the other condition, she was identified as a “recovered patient.” Before and after watching the video, participants reported on their awareness of various eating disorder symptoms, their beliefs about individuals with eating disorders, and their opinion of the presenter.Results:At Time 2, both groups reported increased knowledge about eating disorders. There was also evidence of increased endorsement of a number of implicit messages, particularly among those in the “recovered patient” group (e.g., “Girls with eating disorders are very pretty”; “It would be nice to look like” the presenter).Conclusion:The unintended effects of eating disorder educational programs should be investigated before implementation because of their potential to undermine program efficacy. © 2006 by Wiley Periodicals, Inc. Int J Eat Disord 2006
W(CO)4(diimine) Structure Revised – Correlating Structure to π* Back‐Bonding
Authors: Makedonas Christodoulos , Mitsopoulou Christiana A. 
Published: November 2006

AbstractThe bending of axial and equatorial carbonyls, one of the main structural features of the M(CO)4(diimine) compounds (M = Cr, Mo, and W), is elucidated in terms of the π* back‐bonding theory by a frontier molecular orbital analysis. Employing W(CO)4(phen) (phen = 1,10‐phenanthroline) as a reference compound has proved that the deviation from orthogonality stabilizes the structure by a total amount of 2.95 kJ/mol. Moreover, by an extended comparison of severalW(CO)4(diimine) structures, the importance of the magnitude of the binding angle in determining the bonding in these complexes in comparison to the traditional approach of the W–C and C–O bond lengths is underlined. As a result, it is proposed that the correct indices of the extent of back‐donation are the deviations of the C–W–C angles from orthogonality and the O–C–W angles from linearity. It is indicated for the first time that the larger the existing deviation the stronger the back‐donation. Moreover, a structure‐to‐properties relation is provided that correlates the bending of the carbonyls to the extent of back‐donation. Back‐donation is expected to be correlated to the electronic properties of the compounds, such as the extent of solvatochromism.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Pentacarbonyl[2‐(2′‐pyridyl)quinoxaline‐κN4]tungsten: A Combined Study of Its Conformational and Electronic Structure Based on Experimental and DFT‐TDDFT Data
Authors: Makedonas Christodoulos , Veroni Irene , Mitsopoulou Christiana A. 
Published: November 2006

AbstractPhotolysis of W(CO)6 in the presence of 2‐(2′‐pyridyl)quinoxaline (pq) results in the formation of W(CO)4(pq) via an intermediate product W(CO)5(N4‐pq) (1). In 1 the pq ligand that has three nitrogen atoms – two pyridine and one quinoxaline type – is coordinated in a monodentate fashion. This is the first example, where the pq ligand is coordinated in a monodentate fashion and especially from a quinoxaline nitrogen atom (N4). Complex 1 has been fully characterized and its crystal structure has unambiguously demonstrated that pq is preferably coordinated through N4 rather than the N1 and N1′ atoms, while its packing is governed by π–π interactions and hydrogen bonds. The almost perfect “face‐to‐face” alignment of the condensed quinoxaline rings is attributed to the existence of the electron‐withdrawing groups, namely W(CO)5 and the pyridine ring. The aforementioned preference for N4 atoms has been elucidated by thermodynamic means and explained in terms of the frontier orbitals. Time‐dependent density functional theory has been used for the investigation of the excited states of 1. The calculated vertical excitation energies are consistent with the experimental data showing that the low‐lying solvatochromic band of 1 in the UV/Vis spectra is best described by the term MLCT/LLCT.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
New Type of Photoluminescent Iridium Complex: Novel Synthetic Route for Cationic trans‐Bis(2‐phenylpyridinato)iridium(III) Complex
Authors: Chin Chong Shik , Eum Min‐Sik , Kim Song yi , Kim Choongil , Kang Sung Kwon 
Published: November 2006

AbstractA new type of iridium(III) complex [trans‐Ir(ppy)2(PPh3)2]+ (1) has been prepared by a novel synthetic method and its structural and photoluminescent characteristics have been compared with those of the cis analogue, [cis‐Ir(ppy)2(PPh3)(P(OPh)3)]+ (2) which has also been newly prepared in this study. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Involvement of the left anterior insula and frontopolar gyrus in odor discrimination
Authors: Plailly Jane , Radnovich Alexander J. , Sabri Merav , Royet Jean‐Pierre , Kareken David A. 
Published: November 2006

AbstractDiscriminating between successively presented odors requires brief storage of the first odor's perceptual trace, which then needs to be subsequently compared to the second odor in the pair. This study explores the cortical areas involved in odor discrimination and compares them with findings from studies of working‐memory, traditionally investigated with n‐back paradigms. Sixteen right‐handed subjects underwent H215O positron emission tomography during counterbalanced conditions of odorless sniffing, repeated single odor detection, multiple odor detection, and conscious successive discrimination between odor pairs. Eight odorants were delivered using a computer‐controlled olfactometer through a birhinal nasal cannula. Conscious successive odor discrimination evoked significantly greater activity in the left anterior insula and frontopolar gyrus when compared to reported sensory detection of the identical odors. Additional activation was found in the left lateral orbital/inferior frontal and middle frontal gyri when discrimination was compared to the odorless condition. The left anterior insula is likely involved in the evaluation of odor properties. Consistent with other studies, frontopolar and middle frontal gyrus activation is more likely related to working memory during odor discrimination. Hum Brain Mapp, 2007. © 2006 Wiley‐Liss, Inc.
Temperature‐induced surfactant‐ mediated pre‐concentration of uranium assisted by complexation
Authors: Favre‐Réguillon Alain , Murat Denis , Cote Gérard , Foos Jacques , Draye Micheline 
Published: November 2006

AbstractCloud‐point extraction (CPE) was used with lipophilic chelating agent to extract uranium(VI) from aqueous solutions. The methodology used is based on the formation of metal complexes soluble in a micellar phase of a non‐ionic surfactant, Triton X‐114. The metal ions complexes are then extracted into the surfactant‐rich phase at a temperature above the cloud‐point temperature. The influence of surfactant concentration on extraction efficiency was studied and the advantage of adding 8‐hydroxyquinoline (8HQ) as lipophilic chelating agent was evidenced. High extraction efficiency was observed, indicating the feasibility of extracting U(VI) using CPE. This study describes a four‐step process—(1) extraction, (2) thermo‐induced phase splitting, (3) back‐extraction and (4) second phase splitting—for the recovery of uranium from water. In our conditions, the extraction yield is quantitative and the concentration factor obtained is superior to 100. After stripping with a diluted nitric acid solution (pH < 1), the system can be recycled through a new four‐step cycle. Copyright © 2006 Society of Chemical Industry
Utilization of green seed canola oil for biodiesel production
Authors: Kulkarni Mangesh G , Dalai Ajay K , Bakhshi Narendra N 
Published: November 2006

AbstractIncreasing percentage of green canola seed every year is a serious problem for canola growers. Chlorophyll content of this oil is very high, which makes it more susceptible to photo‐oxidation and ultimately the oxidation stability of the oil is very reduced. Hence green seed canola oil is underutilized for edible purposes. The present work is an attempt to produce high‐quality biodiesel from green seed canola oil and methanol, ethanol and various mixtures of methanol and ethanol using KOH as a catalyst. A mixture of alcohols improved the rate of reaction. After transesterification of green seed canola oil using KOH, the chlorophyll content of the oil was decreased substantially (from 22.1 ppm to 10.3 ppm). Characteristics of the esters prepared from green seed canola oil were well within the limits of ASTM standards. Lubricity of the green seed oil esters was excellent (20% decrease in wear scar area) when added at 1 vol% to the base fuel. Oxidation stability is crucial for long‐term storage of the fuel. Oxidation stability index (OSI) of green seed esters was 4.9 h at 110 °C, which is much less than the European Standard (6 h at 100 °C). The low oxidation stability of green seed esters is attributed to its higher chlorophyll (10.3 ppm) content. An attempt was also made to reduce the chlorophyll content of the oil before transesterification using activated carbon treatment, and it was observed that chlorophyll content was reduced from 22.1 to 2.2 ppm. Copyright © 2006 Society of Chemical Industry
Continuous production of biosurfactant with foam fractionation
Authors: Chen Chien‐Yen , Baker Simon C. , Darton Richard C. 
Published: November 2006

AbstractA glucose‐limited chemostat was used to determine the growth parameters of BBK006 for continuous production of the biosurfactant surfactin. The continuous cultivation exhibited low maintenance metabolism (m = 0.39 mmolglucose gbacteria−1 h−1) and high molar growth yield ($Y_{x/S}^{\max} = 30.8$ gbacteria molglucose−1). It was found that the surfactin production rate in continuous culture was not only a function of dilution rate but also varied with the initial concentration of glucose in the feed. A high steady state concentration of surfactin (18 mg L−1) was maintained in the culture at a dilution rate of 0.2 h−1 when glucose concentration in the feed was 0.25 g L−1. This is the first demonstration of continuous surfactin production and recovery using glucose as a carbon source. The production of surfactin is known to be related to the age of the microorganisms and a simple mathematical model has been constructed to show how the age‐related production can be quantified. Copyright © 2006 Society of Chemical Industry
Synthesis of [1‐11C]propyl and [1‐11C]butyl iodide from [11C]carbon monoxide and their use in alkylation reactions
Authors: Eriksson Jonas , Antoni Gunnar , Långström Bengt 
Published: November 2006

AbstractA method to prepare [1‐11C]propyl iodide and [1‐11C]butyl iodide from [11C]carbon monoxide via a three step reaction sequence is presented. Palladium mediated formylation of ethene with [11C]carbon monoxide and hydrogen gave [1‐11C]propionaldehyde and [1‐11C]propionic acid. The carbonylation products were reduced and subsequently converted to [1‐11C]propyl iodide. Labelled propyl iodide was obtained in 58±4% decay corrected radiochemical yield and with a specific radioactivity of 270±33 GBq/µmol within 15 min from approximately 12 GBq of [11C]carbon monoxide. The position of the label was confirmed by 13C‐labelling and 13C‐NMR analysis. [1‐11C]Butyl iodide was obtained correspondingly from propene and approximately 8 GBq of [11C]carbon monoxide, in 34±2% decay corrected radiochemical yield and with a specific radioactivity of 146±20 GBq/µmol. The alkyl iodides were used in model reactions to synthesize [O‐propyl‐1‐11C]propyl and [O‐butyl‐1‐11C]butyl benzoate. Propyl and butyl analogues of etomidate, a β‐11‐hydroxylase inhibitor, were also synthesized. Copyright © 2006 John Wiley & Sons, Ltd.
Influence of surface finish on fatigue cracking behavior of reactor pressure vessel steel in high temperature water
Authors: Wu X.Q. , Guan H. , Han E. H. , Ke W. , Katada Y. 
Published: November 2006

AbstractThe low cycle fatigue behavior of a low‐alloy reactor pressure vessel (RPV) steel was investigated in high temperature water. Main attention was paid to the effects of surface finish of specimens on fatigue cracking behavior. It was found that the influence of surface finish on fatigue resistance of the steel was strain‐rate dependent in high temperature water. Pretty obvious degradation of fatigue resistance appeared at fast strain rate with rougher surface finish. At slow strain rate, surface circumferential scratches promoted crack initiation and propagation. The fracture surface showed relatively flat and slight crack‐arrest features. At fast strain rate, surface scratches also promoted crack initiation, but seemed not to dominate crack propagation. The fracture surface showed typical terraced and fan‐like features. The above fatigue cracking behavior can be rationalized by a strain‐rate dependent environmentally assisted cracking process of low‐alloy RPV steel in high temperature water.
A case study of a pipe line burst in the Mihama Nuclear Power Plant
Authors: Matsumura M. 
Published: November 2006

AbstractOn August ninth, 2004, at the Mihama nuclear power plant in Japan, a carbon steel pipe line carrying hot water under high pressure burst, killing five workers employed in maintenance job nearby. The major cause for the burst was presumed to be the pipe wall thinning due to so‐called erosion‐corrosion which had been revealed to be the cause of similar accident in 1986 at the Surry nuclear power plant in USA. However, the opinion of this author is that the wall thinning must have been caused through differential flow velocity corrosion accompanied with passivation, the origin of which was irregularities in the fluid flow velocity as well as in the pipe wall temperature. A rationale is presented that is consistent with this hypothesis. A countermeasure to this type of corrosion is also proposed.