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Representative Examples (representative + example)
Selected AbstractsCoordination complexes of functionalized pyrazines with metal ions: reagents for the controlled release of flavourant molecules at elevated temperaturesFLAVOUR AND FRAGRANCE JOURNAL, Issue 2 2006Colin Baillie Abstract The potential for stabilization of volatile flavourant molecules such as functionalized pyrazines by coordination to metal ions, and the application of the resultant coordination complexes as controlled release agents at elevated temperatures were explored. New complexes containing the flavourant molecules 2,3,5-trimethylpyrazine (TMP), 2-ethyl-3-methylpyrazine (EMP) and 2-acetylpyrazine (ACP) with copper(II) and copper(I) salts were prepared and structurally characterized. Representative examples of known copper(II) and calcium(II) complexes containing pyrazine carboxylic acids were also prepared. The complexes were examined by thermal analysis techniques and demonstrated, by a combination of thermogravimetric (TGA) and pyrolysis GC,MS analyses, to act as convenient reagents for the release of the parent pyrazine at elevated temperatures. Thus, pyrolysis GC,MS revealed that the complex [Cu3Cl3(EMP)2]n cleanly releases EMP in 96.5% selectivity at 200 °C. Of particular significance is that the calcium complex [Ca(3-aminopyrazine-2-carboxylate)2·H2O], under ramped pyrolysis conditions, was shown to undergo decarboxylation prior to the release of 2-aminopyrazine (AMP), as essentially the only volatile component, in the temperature range 600,800 °C. This finding provides a precedent for the application of complexes of pyrazinecarboxylate salts with metal ions (of which an almost infinite number of combinations is potentially available) as controlled release agents of the parent pyrazine molecule at elevated temperatures, suitable for exploitation by the foodstuffs, flavour and fragrance industries. Copyright © 2006 John Wiley & Sons, Ltd. [source] Fast and automated functional classification with MED-SuMo: An application on purine-binding proteinsPROTEIN SCIENCE, Issue 4 2010Olivia Doppelt-Azeroual Abstract Ligand,protein interactions are essential for biological processes, and precise characterization of protein binding sites is crucial to understand protein functions. MED-SuMo is a powerful technology to localize similar local regions on protein surfaces. Its heuristic is based on a 3D representation of macromolecules using specific surface chemical features associating chemical characteristics with geometrical properties. MED-SMA is an automated and fast method to classify binding sites. It is based on MED-SuMo technology, which builds a similarity graph, and it uses the Markov Clustering algorithm. Purine binding sites are well studied as drug targets. Here, purine binding sites of the Protein DataBank (PDB) are classified. Proteins potentially inhibited or activated through the same mechanism are gathered. Results are analyzed according to PROSITE annotations and to carefully refined functional annotations extracted from the PDB. As expected, binding sites associated with related mechanisms are gathered, for example, the Small GTPases. Nevertheless, protein kinases from different Kinome families are also found together, for example, Aurora-A and CDK2 proteins which are inhibited by the same drugs. Representative examples of different clusters are presented. The effectiveness of the MED-SMA approach is demonstrated as it gathers binding sites of proteins with similar structure-activity relationships. Moreover, an efficient new protocol associates structures absent of cocrystallized ligands to the purine clusters enabling those structures to be associated with a specific binding mechanism. Applications of this classification by binding mode similarity include target-based drug design and prediction of cross-reactivity and therefore potential toxic side effects. [source] Facile Cyclometalation Reactions of Cp,Zirconium Complexes with Weakly Lewis Acidic Pendent Boron FunctionalitiesCHEMISTRY - A EUROPEAN JOURNAL, Issue 33 2009Marion Emmert Dipl.-Chem. Intramolecular hydroboration: Representative examples of Group,4 metallocene methyl complexes, including their synthesis, structure, and reactivity are discussed. The figure shows the thermolysis of the tethered bifunctional Zr/B compound 1, which results in the formation of "tucked-in" complex 2 with loss of MeBBN. [source] Ontogeny of tyrosine hydroxylase mRNA expression in mid- and forebrain: Neuromeric pattern and novel positive regionsDEVELOPMENTAL DYNAMICS, Issue 3 2005Faustino Marín Abstract Tyrosine hydroxylase (TH) is the rate-limiting enzyme in the synthesis of catecholamines and, thus, critical in determining the catecholaminergic phenotype. In this study, we have examined the expression of TH mRNA by in situ hybridization in the embryonic mouse forebrain and midbrain and have mapped its localization according to the neuromeric pattern. We find that early in embryonic development, 10 to 12 days post coitum (dpc), TH mRNA is expressed in ample continuous regions of the neuroepithelium, extending across several neuromeres. However, from 12.5 dpc onward, the expression becomes restricted to discrete regions, which correspond to the dopaminergic nuclei (A8 to A15). In addition to these nuclei previously described, TH mRNA is also observed in regions that do not express this enzyme according to immunohistochemical studies. This difference in relation to protein expression pattern is consequent with the known posttranscriptional regulation of TH expression. The most representative example of a novel positive region is the conspicuous mRNA expression in both medial and lateral ganglionic eminences. This result agrees with reports describing the capacity of striatal stem cells (that is, located at the lateral ganglionic eminence) to become dopaminergic in vitro. Other regions include the isthmic mantle layer and the early floor plate of the midbrain,caudal forebrain. On the whole, the expression map we have obtained opens new perspectives for evolutionary/comparative studies, as well as for therapeutic approaches looking for potentially dopaminergic cells. Developmental Dynamics 234:709,717, 2005. © 2005 Wiley-Liss, Inc. [source] The refolding of type II shikimate kinase from Erwinia chrysanthemi after denaturation in ureaFEBS JOURNAL, Issue 8 2002Eleonora Cerasoli Shikimate kinase was chosen as a convenient representative example of the subclass of ,/, proteins with which to examine the mechanism of protein folding. In this paper we report on the refolding of the enzyme after denaturation in urea. As shown by the changes in secondary and tertiary structure monitored by far UV circular dichroism (CD) and fluorescence, respectively, the enzyme was fully unfolded in 4 m urea. From an analysis of the unfolding curve in terms of the two-state model, the stability of the folded state could be estimated as 17 kJ·mol,1. Approximately 95% of the enzyme activity could be recovered on dilution of the urea from 4 to 0.36 m. The results of spectroscopic studies indicated that refolding occurred in at least four kinetic phases, the slowest of which (k = 0.009 s,1) corresponded with the regain of shikimate binding and of enzyme activity. The two most rapid phases were associated with a substantial increase in the binding of 8-anilino-1-naphthalenesulfonic acid with only modest changes in the far UV CD, indicating that a collapsed intermediate with only partial native secondary structure was formed rapidly. The relevance of the results to the folding of other ,/, domain proteins is discussed. [source] G-substrate gene promoter SNP (,1323T>C) modifies plasma total cholesterol and triglyceride phenotype in familial hypercholesterolemia: Intra-familial association study in an eight-generation hyperlipidemic kindredGERIATRICS & GERONTOLOGY INTERNATIONAL, Issue 2 2004Yukiko Nobe Background: Plasma lipid and lipoprotein generally reflect the complex influences of multiple genetic loci, for instance, even familial hypercholesterolemia (FH), a representative example of monogenic hyperlipidemia, often presents with phenotypic heterogeneity. Methods: In the course of investigating familial coronary artery disease in Utah, we studied 160 members of an eight-generation extended family of FH, to examine possible genetic modification of lipoprotein phenotype by ,modifier locus'. G-substrate (GSBS) is an endogenous substrate for cGMP-dependent protein kinase. We carried out an intrafamilial correlation analysis of modifier effect of ,1323T>C substitution in the GSBS gene among 85 LDLR-mutation carriers and 75 non-carriers. Results: In the LDLR - mutation carriers, the plasma cholesterol levels were highest among ,1323C homozygotes (mean ± SD = 454 ± 101 mg/dL), lowest among ,1323T homozygotes (mean ± SD, 307 ± 72 mg/dL) and intermediate among ,1323T/C heterozygotes (mean ± SD, 314 ± 62 mg/dL; P = 0.015). Similarly, in the LDLR-mutation carriers, the plasma triglyceride levels were highest among ,1323C homozygotes (mean ± SD, 371 ± 381 mg/dL), lowest among ,323T homozygotes (mean ± SD, 171 ± 94 mg/dL), and intermediate among ,1323T/C heterozygotes (mean ± SD, 218 ± 130 mg/dL; P = 0.003). No such gene-interactive effect was observed among non-carriers of the LDLR-mutation. Conclusion: These results indicate a significant modification of the phenotype of FH with defective LDLR allele, by GSBS-1323C allele in the kindred studied. [source] Analysis of parameter sensitivity and experimental design for a class of nonlinear partial differential equationsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 6 2005Michael L. Anderson Abstract The purpose of this work is to analyse the parameter sensitivity problem for a class of nonlinear elliptic partial differential equations, and to show how numerical simulations can help to optimize experiments for the estimation of parameters in such equations. As a representative example we consider the Laplace,Young problem describing the free surface between two fluids in contact with the walls of a bounded domain, with the parameters being those associated with surface tension and contact. We investigate the sensitivity of the solution and associated functionals to the parameters, examining in particular under what conditions the solution is sensitive to parameter choice. From this, the important practical question of how to optimally design experiments is discussed; i.e. how to choose the shape of the domain and the type of measurements to be performed, such that a subsequent inversion of the measured data for the model parameters yields maximal accuracy in the parameters. We investigate this through numerical studies of the behaviour of the eigenvalues of the sensitivity matrix and their relation to experimental design. These studies show that the accuracy with which parameters can be identified from given measurements can be improved significantly by numerical experiments. Copyright © 2005 John Wiley & Sons, Ltd. [source] Synthesis, thermal reactivity, and kinetics of stabilized phosphorus ylides, part 2: [(Arylcarbamoyl)(cyano)methylene]triphenylphosphoranes and their thiocarbamoyl analoguesINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 8 2006R. Alan Aitken A series of five cyano(arylcarbamoyl) phosphorus ylides 2 and five cyano(arylthiocarbamoyl) phosphorus ylides 3 are prepared and fully characterized. Pyrolytic reaction products of a representative example of each type obtained by flash vacuum pyrolysis technique show that they undergo thermal extrusion of Ph3PO or Ph3PS. Kinetic study of the gas-phase pyrolysis of each ylide by static method shows that these reactions are unimolecular and first order with no significant substituent effect, but the thiocarbamoyl ylides 3 react 40,65 times more rapidly than their carbamoyl analogues 2. © 2006 Wiley Periodicals, Inc. Int J Chem Kinet 38: 496,502, 2006 [source] Using pedigree information to monitor genetic variability of endangered populations: the Xalda sheep breed of Asturias as an exampleJOURNAL OF ANIMAL BREEDING AND GENETICS, Issue 2 2003F. Goyache Summary The aim of this work is to highlight the need of monitoring small populations to conserve their genetic variability by using a set of parameters to characterize both the structure of populations and management practices. As a representative example we analyse the pedigree information of the endangered Xalda sheep breed of Asturias. The herdbook of Xalda sheep included a total of 805 animals and 62 herds. The number of founders was 329. Nowadays, there are 562 live animals and 26 active herds. The breed is in risk of losing genetic diversity because of the abusive use of certain individuals as parents. The effective number of founder animals is 81.1. The effective number of founder herds is 9.9. The average value of inbreeding in the whole Xalda population was 1.5%. The average relatedness (AR) coefficient reached 1.8% in the whole pedigree. The genetic representation of the lines of founders is unbalanced. Inbreeding trends and effective size do not provide realistic information concerning the risk of loss of diversity as a result of the shallowness of the genealogical information. We suggest the monitoring of the breed using AR to unbalance the genetic contributions of specific individuals, equalizing the genetic representation of the founders and lines in the population. In addition, AR can suggest the introduction of new, under-represented animals in herds showing high average AR values relative to the population. Our results can be useful to improve the development of conservation initiatives involving open herdbooks to avoid the risk of loss of genetic diversity caused by incorrect management practices. Zusammenfassung Verwendung von Pedigree Informationen zur Konservierung genetischer Variabilität in gefährdeten Populationen: Das asturische Xalda Schaf als Beispiel Das Ziel dieser Arbeit ist es, die Notwendigkeit hervorzuheben, Pedigree Informationen in kleinen Populationen durch Verwendung bestimmter Parameter zu analysieren, um sowohl die Struktur der Populationen als auch Managementmaßnahmen zu charakterisieren. Als repräsentatives Beispiel analysieren wir Pedigree Informationen des gefährdeten Xalda Schafes in Asturien. Das Herdbuch des Xalda Schafes umfasst 805 Tiere in 62 Herden. Die Population ging aus 329 Tieren hervor. Zur Zeit beträgt die Population 562 lebende Tiere und 26 aktive Herden. Die Rasse ist aufgrund der starken Nutzung weniger Individuen als Elterntiere in Gefahr, genetische Variabilität zu verlieren. Die effektive Zahl an Gründertieren ist 81,1, die an Herden 9,9. Der durchschnittliche Inzuchtkoeffizient in der gesamten Xalda Population war 1,5%. Der durchschnittliche Verwandtschaftskoeffizient (AR) erreichte 1,8% im gesamten Pedigree. Die genetische Repräsentation der Ausgangslinien ist nicht ausgewogen. Der Inzuchtzuwachs und die effektive Größe bringen aufgrund unzureichender genealogischer Daten keine realistischen Informationen bezüglich Gefährdungsstatus. Wir empfehlen eine Untersuchung der Rasse unter Verwendung von AR, um die genetischen Anteile spezifischer Individuen auszugleichen und um die unausgewogene genetische Repräsentation der Gründer und Basislinien in der Population auszugleichen. Die Verwendung von AR legt die Nutzung neuer, unterrepräsentierter Tiere in den Herden nahe, die hohe durchschnittliche AR Werte im Vergleich zur Gesamtpopulation aufweisen. Unsere Ergebnisse können für die Weiterentwicklungen von Konservierungsmaßnahmen wie offene Herdbücher nützlich sein, um das Risiko eines Verlustes genetischer Diversität durch fehlerhafte Zuchtmaßnahmen zu vermeiden. [source] How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case studyJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 5 2010Vincent Tognetti Abstract In this article, we present a critical study of the theoretical protocol used for the determination of the nickel(II) catalyzed ethylene dimerization mechanism, considered as a representative example of the various problems related to the modeling a catalytic cycle. The choice of an appropriate computational procedure is indeed crucial for the validity of the conclusions that will be drawn from the computational process. The influence of the exchange-correlation functional on energetic profiles and geometries, the role of the basis set describing the metal atom, as well as the importance of the chosen molecular model, have been thus examined in details. From the obtained results, some general conclusions and guidelines are presented, which could constitute useful warnings in modeling homogenous catalysis. Besides, the database constituted by our high-level calculations can be used within benchmarking procedures to assess the performances of new computational methods based on density functional theory. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 [source] Direct analysis of 15N-label in amino and amide groups of glutamine and asparagineJOURNAL OF MASS SPECTROMETRY (INCORP BIOLOGICAL MASS SPECTROMETRY), Issue 2 2007Anne Marie Scharff-Poulsen Abstract A novel method for on-line determination of the amount and position of 15N-labeling in complex mixtures of amino acids is presented. Underivatized amino acids were analyzed by ion-pair chromatography in combination with mass spectrometry. This enables the direct determination of the 15N label distribution. The fragmentation pathways of the nitrogen moieties of glutamine (Gln) and asparagine (Asn) were studied in detail using all mono 15N isotopomers, which led to a method for differentiating between 15N-amide and 15N-amino labeling. The fragmentation involving the amino and amide groups of Gln led to distinct ion structures. The equivalent fragmentation pattern was not observed for Asn. Instead, the amide group of Asn was eliminated as HNCO in a secondary process. The developed analytical method was evaluated by analysis of a range of standard mixtures taking into account different levels of 15N abundance and distribution between the amino and amide groups. The detection limit (3 SD) for the presence of a 15N label was 0.7 and 1.0% for Gln and Asn, respectively. The determination of the positional labeling follows a nonlinear function. A representative example at 30% 15N was used as a benchmark resulting in average relative standard deviations of 2.7 and 15% for Gln and Asn, respectively. The corresponding expectation windows for the positional labeling were found to be 2 and 12%, respectively. Copyright © 2006 John Wiley & Sons, Ltd. [source] Computer aided design for sustainable industrial processes: Specific tools and applicationsAICHE JOURNAL, Issue 4 2009Maurizio Fermeglia Abstract Chemical Process Sustainability can be estimated using different sustainability indicators. The quantitative estimation of those indicators is necessary (i) for evaluating the environmental impact of a chemical process and (ii) for choosing the best design among different available alternatives. To accomplish these goals, the computerized calculation of sustainability indicators requires the use of at least three computer tools: (i) process simulation, (ii) molecular modeling and a (iii) sustainability indicators software code. In this work, a complete software platform, Process Sustainability Prediction Framework, integrated with process simulation programs, which support the CAPE-OPEN interfaces, is presented and discussed. The article contains also description and application of molecular modeling techniques to estimate different toxicological data, which are used in the calculation of sustainability indicators. A representative example of one chemical process and thermo-physical properties used in the toxicological data calculation, are reported to demonstrate the applicability of the software to real cases. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source] Pharmaceutical impurity identification: A case study using a multidisciplinary approachJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 9 2004Karen M. Alsante Abstract A multidisciplinary team approach to identify pharmaceutical impurities is presented in this article. It includes a representative example of the methodology. The first step is to analyze the sample by LC-MS. If the structure of the unknown impurity cannot be conclusively determined by LC-MS, LC-NMR is employed. If the sample is unsuitable for LC-NMR, the impurity needs to be isolated for conventional NMR characterization. Although the technique of choice for isolation is preparative HPLC, enrichment is often necessary to improve preparative efficiency. One such technique is solid-phase extraction. For complete verification, synthesis may be necessary to compare spectroscopic characteristics to those observed in the original sample. Although not widely practiced, an effective means of getting valuable structural information is to conduct a degradation study on the purified impurity itself. This systematic strategy was successfully applied to the identification of an impurity in the active pharmaceutical ingredient 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxy-1-methyl-ethyl)-furan-2-sulphonylurea. Identification required the use of all of the previously mentioned techniques. The instability of the impurity under acidic chromatographic conditions presented an additional challenge to purification and identification. However, we turned this acidic instability to an advantage, conducting a degradation study of the impurity, which provided extensive and useful information about its structure. The following discussion describes how the information gained from each analytical technique was brought together in a complementary fashion to elucidate a final structure. © 2004 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 93:2296,2309, 2004 [source] N -Isopropylacrylamide/2-Hydroxyethyl Methacrylate Star Diblock Copolymers: Synthesis and Thermoresponsive BehaviorMACROMOLECULAR CHEMISTRY AND PHYSICS, Issue 24 2006Zhiqiang Cao Abstract Summary: Tri-arm star diblock copolymers, poly(2-hydroxyethyl methacrylate)- block -poly(N -isopropylacrylamide) [P(HEMA- b -NIPAAm)] with PHEMA and PNIPAAm as separate inner and outer blocks were synthesized via a two-step ATRP at room temperature. The formation, molecular weight and distribution of polymers were examined, and the kinetics of the reaction was monitored. The PDI of PHEMA was shown to be lower, indicating well-controlled polymerization of trifunctional macro-initiator and resultant star copolymers. The thermoresponsive behavior of diblock copolymer aqueous solution were studied by DSC, phase diagrams, temperature-variable 1H NMR, TEM and DLS. The results revealed that introducing a higher ratio of HEMA into copolymers could facilitate the formation of micelles and the occurrence of phase transition at lower temperatures. TEM images showed that I-(HEMA40 -NIPAAm320)3 solutions developed into core-shell micelles with diameters of approximately 100 nm. I-(HEMA40 -NIPAAm320)3 was used as a representative example to elucidate the mechanism underlying temperature-induced phase transition of copolymer solution. In this study we proposed a three-stage transition process: (1) separately dispersed micelles state at ,17,22,°C; (2) aggregation and fusion of micelles at ,22,29,°C; (3) sol-gel transition of PNIPAAm segments at ,29,35,°C, and serious syneresis of shell layers. Molecular architecture of Poly(HEMA- b -NIPAAm). [source] Low-temperature 1H and 13C NMR spectra of N -substituted 1,2,3,4-tetrahydropyrazino[1,2- a]indolesMAGNETIC RESONANCE IN CHEMISTRY, Issue 5 2005Alan R. Katritzky Abstract The temperature-dependent 1H and 13C NMR spectra of 2-(2-butynyl)-10-methyl-1,2,3,4-tetrahydropyrazino[1,2- a]indole (4) (as a representative example of 1,9) in CFCl3 + CD2Cl2 solution are described and discussed. Below 183 K, the hexahydropyrazine ring inversions become slow on the NMR time-scale and 4 exists in principle as two conformational diastereomers. In fact, only one was observed with the N-2 substituent in an equatorial position as shown by a low-temperature NOESY experiment. The energy barrier for conformational interchange was calculated from NMR data to be 8.3 kcal mol,1 (1 kcal = 4.184 kJ), in agreement with quantum chemical calculations. Unambiguous assignments for all proton and carbon resonances of 1,9 were made using 1D (APT, DEPT, NOE difference) and 2D (COSY, NOESY, gHMQC, gHMBC) NMR techniques. Copyright © 2005 John Wiley & Sons, Ltd. [source] Numerical simulation of a permittivity probe for measuring the electric properties of planetary regolith and application to the near-surface region of asteroids and cometsMETEORITICS & PLANETARY SCIENCE, Issue 6 2008Klaus SPITZER Our simulation techniques aim at accompanying hardware development and conducting virtual experiments, e.g., to assess the response of arbitrary heterogeneous conductivity and permittivity distributions or to scrutinize possibilities for spatial reconstruction methods using inverse schemes. In a first step, we have developed a finite element simulation code on the basis of unstructured, adaptive triangular grids for arbitrary two-dimensional axisymmetric distributions of conductivity and permittivity. The code is able to take into account the spatial geometry of the probe and allows for possible inductive effects. In previous studies, the non-inductive approach has been used to convert potential and phase data into apparent material properties. By our simulations, we have shown that this approach is valid for the frequency range from 102 Hz to 107 Hz and electric conductivities of 10,8 S/m that are typical for the near-surface region of asteroids and comets composed of chondritic materials and/or frozen volatiles such as H2O and CO2 ice. We prove the accuracy of our code to be better than 10%, using mixed types of boundary conditions and present a simulated vertical log through a horizontally stratified subsurface layer as a representative example of a heterogeneous distribution of the electrical properties. Resolution studies for the given electrode separation reveal that the material parameters of layers having thicknesses of less than about half the electrode spread are not reconstructible if only apparent quantities are considered. Therefore, spatial distributions of the complex sensitivity are presented having in mind a future data inversion concept that will permit the multi-dimensional reconstruction of material parameters in heterogeneous environments. [source] 6th International Workshop on Expert Evaluation & Control of Compound Semiconductor Materials & TechnologiesPHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 1 2003Bálint P The EXMATEC workshops are a series of biannial conferences with the aim to bring together research and development specialists involved in compound semiconductor material physics, chemistry, process technology, characterization and device fabrication. EXMATEC 2002 is the continuation of successful meetings, previously held in Lyon, Parma, Freiburg, Cardiff and Heraklion. The central topics were development, improvement and application of new and advanced methods in the fabrication and evaluation of compound semiconductor materials and structures to develop understanding of the interrelationship between structural, electrical and other material properties and device characteristics, such as performance, reliability, reproducibility, lifetime, yield, etc. The conference topics apply to all compound semiconductor materials (III,V, II,VI, IV,IV, II,IV,V2), related structures and processing steps (from substrate and epitaxial growth to complete devices) and cover instrumentation and characterization issues. The full Proceedings of EXMATEC 2002 are published in the second issue of the new journal series physica status solidi , conferences Vol. 0, No. 2 (2003). As one representative example of the topics presented at this conference, the cover picture of the present issue issue of phys. stat. sol. (a) shows the band scheme of a typical GaInAs/AlInAs superlattice quantum cascade laser, taken from the invited paper by Razeghi and Slivken [1]. [source] Environment for engineering design, analysis, and simulation for education using MATLAB via the World Wide Web.COMPUTER APPLICATIONS IN ENGINEERING EDUCATION, Issue 3 2002Abstract In Part II of this paper, we present representative examples that demonstrate the capabilities and features of the developed education environment that allows one to simulate in real time engineering systems utilizing the power of MATLAB through a web browser interface. The web-based graphical user interface (GUI) provides the means for the user to input system parameters and the display of the analysis results. The examples presented demonstrate the required clarity of the developed GUI, and the nature and type of the results returned to the web browser of the user in real time. This environment has the capability to return to the user textual, graphical, pictorial, and animation related material. The user has the option to download analysis results in any of the generated forms to the client computer. This work demonstrates the ease of implementation and advantages of using this technology to aid in classroom instruction. Users with Internet can access the developed simulation modules at http://zodhia.uta.edu/development. © 2002 Wiley Periodicals, Inc. Comput Appl Eng Educ 10: 109,120, 2002; Published online in Wiley InterScience (www.interscience.wiley.com); DOI 10.1002/cae.10019 [source] Carbon nanotube disposable detectors in microchip capillary electrophoresis for water-soluble vitamin determination: Analytical possibilities in pharmaceutical quality controlELECTROPHORESIS, Issue 14 2008Agustín G. Crevillén Abstract In this work, the synergy of one mature example from "lab-on-chip" domain, such as CE microchips with emerging miniaturized carbon nanotube detectors in analytical science, is presented. Two different carbon electrodes (glassy carbon electrode (GCE) 3,mm diameter, and screen-printed electrode (SPE) 0.3,mm×2.5,mm) were modified with multiwalled carbon nanotubes (MWCNTs) and their electrochemical behavior was evaluated as detectors in CE microchip using water-soluble vitamins (pyridoxine, ascorbic acid, and folic acid) in pharmaceutical preparations as representative examples. The SPE modified with MWCNT was the best electrode for the vitamin analysis in terms of analytical performance. In addition, accurate determination of the three vitamins in four different pharmaceuticals was obtained (systematic error less than 9%) in only 400,s using a protocol that combined the sample analysis and the methodological calibration. [source] Advanced Material Strategies for Tissue Engineering ScaffoldsADVANCED MATERIALS, Issue 32-33 2009Lisa E. Freed Abstract Tissue engineering seeks to restore the function of diseased or damaged tissues through the use of cells and biomaterial scaffolds. It is now apparent that the next generation of functional tissue replacements will require advanced material strategies to achieve many of the important requirements for long-term success. Here, we provide representative examples of engineered skeletal and myocardial tissue constructs in which scaffolds were explicitly designed to match native tissue mechanical properties as well as to promote cell alignment. We discuss recent progress in microfluidic devices that can potentially serve as tissue engineering scaffolds, since mass transport via microvascular-like structures will be essential in the development of tissue engineered constructs on the length scale of native tissues. Given the rapid evolution of the field of tissue engineering, it is important to consider the use of advanced materials in light of the emerging role of genetics, growth factors, bioreactors, and other technologies. [source] Numerical modelling of regional faults in land subsidence prediction above gas/oil reservoirsINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 6 2008Massimiliano Ferronato Abstract The stress variation induced by gas/oil production may activate pre-existing regional faults. This may enhance the expected land subsidence due to the generation of mechanically weak points close to the producing field. A class of elasto-plastic interface elements (IE), specifically designed to address the mechanical behaviour of faults over a regional scale, is integrated into a finite element (FE) geomechanical model and used to investigate the role exerted by active faults in anthropogenic land subsidence. The importance of regional faults depends on a variety of factors including depth of the depleted reservoir, fault number, orientation and size, geomechanical properties of porous medium, pore pressure drawdown induced by fluid production, etc. With the aid of some representative examples, a useful indication is provided as to where and how fault activation may influence both magnitude and extent of the land subsidence bowl above producing gas/oil reservoirs, pointing to a generally limited impact on the ground surface. The simulation of a real faulted gas reservoir in a complex 3-D setting shows that the proposed IE can be simply and efficiently incorporated into a FE geomechanical model, thus improving the quality of the stress and displacement prediction. Copyright © 2007 John Wiley & Sons, Ltd. [source] Direct, partitioned and projected solution to finite element consolidation modelsINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 14 2002Giuseppe Gambolati Abstract Direct, partitioned, and projected (conjugate gradient-like) solution approaches are compared on unsymmetric indefinite systems arising from the finite element integration of coupled consolidation equations. The direct method is used in its most recent and computationally efficient implementations of the Harwell Software Library. The partitioned approach designed for coupled problems is especially attractive as it addresses two separate positive definite problems of a smaller size that can be solved by symmetric conjugate gradients. However, it may stagnate and when converging it does not prove competitive with a global projection method such as Bi-CGSTAB, which may take full advantage of its flexibility in working on scaled and reordered equations, and thus may greatly improve its computational performance in terms of both robustness and convergence rate. The Bi-CGSTAB superiority to the other approaches is discussed and demonstrated with a few representative examples in two-dimensional (2-D) and three-dimensional (3-D) coupled consolidation problems. Copyright © 2002 John Wiley & Sons, Ltd. [source] Consistent tangent matrices for density-dependent finite plasticity modelsINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 11 2001Agustí Pérez-Foguet Abstract The consistent tangent matrix for density-dependent plastic models within the theory of isotropic multiplicative hyperelastoplasticity is presented here. Plastic equations expressed as general functions of the Kirchhoff stresses and density are considered. They include the Cauchy-based plastic models as a particular case. The standard exponential return-mapping algorithm is applied, with the density playing the role of a fixed parameter during the nonlinear plastic corrector problem. The consistent tangent matrix has the same structure as in the usual density-independent plastic models. A simple additional term takes into account the influence of the density on the plastic corrector problem. Quadratic convergence results are shown for several representative examples involving geomaterial and powder constitutive models. Copyright © 2001 John Wiley & Sons, Ltd. [source] Modelling radiation and moisture content in fire spreadINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING, Issue 9 2007L. Ferragut Abstract A numerical method is developed for fire spread simulation modelling. The model is a two-dimensional one which takes into account moisture content and radiation. We consider the combustion of a porous solid, where a simplified energy conservation equation is applied. The effect of the vegetation moisture and endothermic pyrolysis is incorporated in the model by means of a multivalued function representing the enthalpy. Some of the three-dimensional effects are incorporated in the model, i.e. heat losses in the vertical direction and non-local radiation from the flame above the vegetal layer. Also the radiation model allows to cope with wind and slope effects. The approximate solution is obtained using a finite element method. A semi-implicit Euler algorithm in time is applied. The resolution of the multivalued operator is done using the Yosida approximation of a perturbed multivalued operator. The characteristic method combined with a discrete ordinate method is used to solve the radiation equation. Finally, several representative examples are solved and compared with experimental data. Copyright © 2006 John Wiley & Sons, Ltd. [source] Feedback control of dissipative PDE systems using adaptive model reductionAICHE JOURNAL, Issue 4 2009Amit Varshney Abstract The problem of feedback control of spatially distributed processes described by highly dissipative partial differential equations (PDEs) is considered. Typically, this problem is addressed through model reduction, where finite dimensional approximations to the original infinite dimensional PDE system are derived and used for controller design. The key step in this approach is the computation of basis functions that are subsequently utilized to obtain finite dimensional ordinary differential equation (ODE) models using the method of weighted residuals. A common approach to this task is the Karhunen-Loève expansion combined with the method of snapshots. To circumvent the issue of a priori availability of a sufficiently large ensemble of PDE solution data, the focus is on the recursive computation of eigenfunctions as additional data from the process becomes available. Initially, an ensemble of eigenfunctions is constructed based on a relatively small number of snapshots, and the covariance matrix is computed. The dominant eigenspace of this matrix is then utilized to compute the empirical eigenfunctions required for model reduction. This dominant eigenspace is recomputed with the addition of each snapshot with possible increase or decrease in its dimensionality; due to its small dimensionality the computational burden is relatively small. The proposed approach is applied to representative examples of dissipative PDEs, with both linear and nonlinear spatial differential operators, to demonstrate its effectiveness of the proposed methodology. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source] Temperature measurements in combustion,not only with CARS: a look back at one aspect of the European CARS WorkshopJOURNAL OF RAMAN SPECTROSCOPY, Issue 12 2003W. Stricker Abstract Temperature is perhaps the most important quantity in combustion research and technology. The potential and state of the art of various laser-based diagnostics used for the determination of temperature in laboratory flames and practical combustion devices are discussed and illustrated with a few representative examples from our laboratory. The emphasis is on coherent anti-Stokes Raman scattering (CARS), the main topic of the European CARS Workshop in the past. As a result, CARS is today the most matured and proven technique for technical applications. In addition to CARS, however, linear laser spectroscopic methods also deliver valuable and supplementary information on temperature in combustion. Copyright © 2003 John Wiley & Sons, Ltd. [source] Direct Ink Writing of Three-Dimensional Ceramic StructuresJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 12 2006Jennifer A. Lewis The ability to pattern ceramic materials in three dimensions (3D) is critical for structural, functional, and biomedical applications. One facile approach is direct ink writing (DIW), in which 3D structures are built layer-by-layer through the deposition of colloidal- or polymer-based inks. This approach allows one to design and rapidly fabricate ceramic materials in complex 3D shapes without the need for expensive tooling, dies, or lithographic masks. In this feature article, we present both droplet- and filament-based DIW techniques. We focus on the various ink designs and their corresponding rheological behavior, ink deposition mechanics, potential shapes and the toolpaths required, and representative examples of 3D ceramic structures assembled by each technique. The opportunities and challenges associated with DIW are also highlighted. [source] Anatomy and lifestyles of Early Cambrian priapulid worms exemplified by Corynetis and Anningvermis from the Maotianshan Shale (SW China)LETHAIA, Issue 1 2004DI-YING HUANG Accurate information on the anatomy and ecology of worms from the Cambrian Lagerstätten of SW China is sparse. The present study of two priapulid worms Anningvermis n. gen. and Corynetis Luo & Hu, 1999 from the Lower Cambrian Maotianshan Shale biota brings new information concerning the anatomical complexity, functional morphology and lifestyles of the Early Cambrian priapulids. Comparisons are made with Recent priapulids from Sweden (live observations, SEM). The cuspidate pharyngeal teeth of Anningvermis (circumoral pentagons) and the most peculiar radiating oral crown of Corynetis added to the very elongate pharynx of these two forms are interpreted as two different types of grasping apparatus possibly involved in the capture of small prey. Corynetis and Anningvermis are two representative examples of the Early Cambrian endobenthic communities largely dominated by priapulid worms (more than ten species in the Maotianshan Shale biota) and to a much lesser extent by brachiopods. Corynetis and Anningvermis were probably active mud-burrowers and predators of small meiobenthic animals. Likewise predator priapulid worms exploited the interface layer between the seawater and bottom sediment, where meiobenthic organisms were abundant and functioned as prey. This implies that complex prey-predator relationship between communities already existed in the Early Cambrian. This study also shows that the circumoral pentagonal teeth and caudal appendage were present in the early stages of the evolutionary history of the group and were important features of the priapulid body plan already in the Early Cambrian. Two new families, one new genus and new species are introduced and described in the appendix. [source] Photoplastic effects in chalcogenide glasses: A reviewPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 8 2009S. N. Yannopoulos Abstract A synopsis of various photoinduced changes of rheological, mechanical and elastic properties is presented in the first part of the article. After a critical appraisal of a large body of experimental data, it is suggested that the photoviscous effect, that is, the athermal decrease of viscosity of a non-crystalline chalcogenide upon illumination, is the key for a plethora of photoinduced effects reported so far in the literature under different names. Morphic effects (shape or surface morphology) may appear either in the presence or absence of external mechanical stimuli leading to the fabrication of a variety of technologically important photoprocessed structures. A few representative examples of photoplastic effects are described in some detail in the second part of the paper, based on information provided by in situ Raman scattering and nanoindentation experiments. [source] How do electrons travel in unusual metallic fluorides of Ag2+?,PHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 1 2005Tomasz Jaro Abstract We investigate computationally two representative examples of higher fluorides of Ag(II), namely KAgF3 and AgFBF4. Both compounds formally contain linear (Ag,F)+ chains, in which divalent silver is coordinated additionally by four fluoride anions. For AgFBF4, the equatorial coordination is weak, and leads to metallic conductivity in 1D, as emerges from our band structure calculations. For KAgF3, however, the axial coordination is very strong, and the compound is virtually a 2D metal (i.e. it is mainly the x2,y2 orbitals of Ag that participate in electronic transport in this interesting material). (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] | ||||||||||||||||||||||||||||||||||||||||