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Modeling Study (modeling + study)
Kinds of Modeling Study Selected AbstractsGROUPWISE MODELING STUDY OF BACTERIALLY IMPAIRED WATERSHEDS IN TEXAS: CLUSTERING ANALYSIS,JOURNAL OF THE AMERICAN WATER RESOURCES ASSOCIATION, Issue 4 2006Sabu Paul ABSTRACT: Under the Clean Water Act (CWA) program, the Texas Commission on Environmental Quality (TCEQ) listed 110 stream segments in the year 2000 with pathogenic bacteria impairment. A study was conducted to evaluate the probable sources of pollution and characterize the watersheds associated with these impaired water bodies. The primary aim of the study was to group the water bodies into clusters having similar watershed characteristics and to examine the possibility of studying them as a group by choosing models for total maximum daily load (TMDL) development based on their characteristics. This approach will help to identify possible sources and determine appropriate models and hence reduce the number of required TMDL studies. This in turn will help in reducing the effort required to restore the health of the impaired water bodies in Texas. The main characteristics considered for the classification of water bodies were land use distribution within the watershed, density of stream network, average distance of land of a particular use to the closest stream, household population, density of on-site sewage facilities (OSSFs), bacterial loading from different types of farm animals and wildlife, and average climatic conditions. The climatic data and observed instream fecal coliform bacteria concentrations were analyzed to evaluate seasonal variability of instream water quality. The grouping of water bodies was carried out using the multivariate statistical techniques of factor analysis/principal component analysis, cluster analysis, and discriminant analysis. The multivariate statistical analysis resulted in six clusters of water bodies. The main factors that differentiated the clusters were found to be bacterial contribution from farm animals and wildlife, density of OSSFs, density of households connected to public sewers, and land use distribution. [source] Esophageal Temperature During Radiofrequency-Catheter Ablation of Left Atrium: A Three-Dimensional Computer Modeling StudyJOURNAL OF CARDIOVASCULAR ELECTROPHYSIOLOGY, Issue 4 2006FERNANDO HORNERO M.D., Ph.D. Introduction: There is current interest in finding a way to minimize thermal injury in the esophagus during radiofrequency-catheter ablation of the left atrium. Despite the fact that the esophageal temperature is now being monitored during ablation, the influence of different anatomic and technical factors on the temperature rise remains unknown. Methods and Results: We implemented a three-dimensional computational model that included atrial tissue, epicardial fat, esophagus, aorta, and lung, all linked by connective tissue. The finite-element method was used to calculate the esophageal temperature distribution during a procedure of constant-temperature ablation with an 8-mm electrode, under different tissue conditions. Results showed that the distance between electrode and esophagus was the most important anatomic factor in predicting the esophageal temperature rise, the composition of the different tissues being of lesser importance. The measurement of the esophageal temperature in different sites of the lumen offered differences up to 3.7°C, especially for a short electrode,esophagus distance (5 mm). The difference in the convective cooling by circulating blood around electrode and endocardium did not show a significant influence on the esophageal temperature rise. Conclusion: Computer results suggest that (1) the electrode,esophagus distance is the most important anatomic factor; (2) the incorrect positioning of an esophageal temperature probe could give a low reading for the maximum temperature reached in the esophagus; and (3) the different cooling effect of the circulating blood flow at different atrial sites has little impact on the esophageal temperature rise. [source] Atomistic Modeling Study of Surface Segregation in Nd:YAGJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 12 2006Ulrich Aschauer This study investigates the composition of free surfaces of neodymium-doped yttrium,aluminum,garnet, using energy minimization techniques. Atomistic modeling shows that the dopant is concentrated in a zone within 5 Å of the surface, the enrichment factor being around 1300 when comparing surfaces with bulk concentrations. It is shown that the (111) surface can incorporate 1.8 times as much Nd as the (110) surface, the latter commonly found in YAG morphologies. Our results indicate that by using nanocrystalline ceramics and by modifying crystal growth to form (111) surfaces, the Nd content and thus the laser power may be significantly increased. [source] The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling StudyCHEMCATCHEM, Issue 3 2009Karen Hemelsoet Dr. Abstract Methylation reactions of naphthalenic species over the acidic microporous zeolite with chabazite topology have been investigated by means of two-layered ab,initio computations. Large cluster results combined with van,der Waals contributions provide thermodynamic and kinetic results of successive methylation steps. The growth of fused bicyclic species is important as these can act as hydrocarbon pool species within the methanol-to-olefin (MTO) process, but ultimately leads to the deactivation of the catalyst. The influence of the confined space of the zeolite pore on the resulting transition state or product shape selectivity is investigated in detail. [source] Integrating Formalized User Experience within Building Design ModelsCOMPUTER-AIDED CIVIL AND INFRASTRUCTURE ENGINEERING, Issue 2 2007Debajyoti Pati As a result they do not consider information on how settings perform during use in areas critical to building owners and users. The authors argue that integrating performance data from buildings-in-use in building models will greatly enhance the end uses of conceptual modeling efforts in AEC, in design evolution as well as in the traditional domain of facility management. The authors describe a modeling study that integrates descriptive and evaluative/performance concepts in existing building models, discusses the paradigms and philosophical issues posed in such endeavors, and illustrates several end-use scenarios to support their assertions. [source] An experimental and modeling study of Na-rich hydrothermal alterationGEOFLUIDS (ELECTRONIC), Issue 4 2005J. HARA Abstract Sodic alteration assemblages including clinoptilolite, mordenite, analcime and Na-montmorillonite were locally observed in sediments in the eastern part of the Hachimantai geothermal region, northeast Japan. This study investigated the mechanisms of sodic enrichment in the sediments during alteration. Kinetic results for water/rock interaction experiments are reported here. Batch-type experiments were conducted at 150,250°C under saturated vapor pressure. Pyroclastic rocks dissolved incongruently in these experiments, and the solubility and dissolution rates among elements varied as follows: the apparent steady-state concentrations of major elements are Si > Na , K > Ca > Al and the order of the dissolution rates is Si > Al > Na , K > Ca. Na had the highest steady-state concentration and fastest dissolution rate of the alkali and alkali earth metal ions. Based on surface analysis of plagioclase, dissolution was effected via a reaction layer of Na-montmorillonite on the mineral surface. Additionally, a reaction model constructed based on the experimentally observed reaction mechanism quantitatively explains the dissolution behavior. These results show that Na-montmorillonite can be precipitated by pyroclastic rock/meteoric water interactions without seawater involvement: the Na is derived from the host rocks. [source] Ground Water/Surface Water Interaction in a Fractured Rock AquiferGROUND WATER, Issue 5 2003Jaime P.A. Oxtobee In a recent field study of ground water/surface water interaction between a bedrock stream and an underlying fractured rock aquifer, it was determined that the majority of ground water discharge occurred through sparsely located vertical fractures. In this paper, the dominant mechanisms governing ground water/surface water exchange in such an environment are investigated using a numerical model. The study was conducted using several conceptual models based on the field study results. Although the field results provided the motivation for the modeling study, it was not intended to match modeling and field results directly. In addition, the extent of capture zones for discharging or recharging fractures was explored. The results of this study are intended to provide a better understanding of contaminant migration in the vicinity of bedrock streams. Based on the numerical results, the rate of ground water discharge (or recharge) was found to depend on the aperture size of the discharging feature, and on the distribution of hydraulic head with depth within the fracture network. It was determined that the extent of both the capture zone and reverse capture zone for an individual fracture can be extremely large, and will be determined by the height of the stream stage, the fracture apertures of the network, and the hydraulic-head distribution within the network. Because both the stream stage and the hydraulic-head distribution are transient, the size of the capture zone and/or the reverse capture zone for an individual fracture may change significantly over time. As a result, the migration path for contaminants within the fracture network and between the surface and subsurface will also vary significantly with time. [source] Funnel-and-Gate Performance in a Moderately Heterogeneous Flow DomainGROUND WATER MONITORING & REMEDIATION, Issue 3 2001Lacrecia C. Bilbrey The funnel-and-gate ground water remediation technology (Starr and Cherry 1994) has received increased attention and application as an in situ alternative to the typical pump-and-treat system. Understanding the effects of heterogeneity on system performance can mean the difference between a successful remediation project and one that fails to meet its cleanup goals. In an attempt to characterize and quantify the effects of heterogeneity on funnel-and-gate system performance, a numerical modeling study of 15 simulated heterogeneous flow domains was conducted. Each realization was tested to determine if the predicted capture width met the capture width expected for a homogeneous flow domain with the same hulk properties. This study revealed that the capture width of the funnel-and-gate system varied significantly with the level of heterogeneity of the aquifer. Two possible remedies were investigated for bringing systems with less than acceptable capture widths to acceptable levels of performance. First, it was determined that enlarging the funnel and gate via a factor of safety applied to the design capture width could compensate for the capture width variation in the heterogeneous flow domains. In addition, it was shown that the use of a pumping well downstream of the funnel and gate could compensate for the effects of aquifer heterogeneity on the funnel-and-gate capture width. However, if a pumping well is placed downstream of the funnel and gate to control the hydraulic gradient through the gate, consideration should be given to the gate residence time in relation to the geochemistry of the contaminant removal or destruction process in the gate. [source] Shock-tube and modeling study of acetaldehyde pyrolysis and oxidationINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 2 2008Kenji Yasunaga Pyrolysis and oxidation of acetaldehyde were studied behind reflected shock waves in the temperature range 1000,1700 K at total pressures between 1.2 and 2.8 atm. The study was carried out using the following methods, (1) time-resolved IR-laser absorption at 3.39 ,m for acetaldehyde decay and CH-compound formation rates, (2) time-resolved UV absorption at 200 nm for CH2CO and C2H4 product formation rates, (3) time-resolved UV absorption at 216 nm for CH3 formation rates, (4) time-resolved UV absorption at 306.7 nm for OH radical formation rate, (5) time-resolved IR emission at 4.24 ,m for the CO2 formation rate, (6) time-resolved IR emission at 4.68 ,m for the CO and CH2CO formation rate, and (7) a single-pulse technique for product yields. From a computer-simulation study, a 178-reaction mechanism that could satisfactorily model all of our data was constructed using new reactions, CH3CHO (+M) , CH4 + CO (+M), CH3CHO (+M) , CH2CO + H2(+M), H + CH3CHO , CH2CHO + H2, CH3 + CH3CHO , CH2CHO + CH4, O2 + CH3CHO , CH2CHO + HO2, O + CH3CHO , CH2CHO + OH, OH + CH3CHO , CH2CHO + H2O, HO2 + CH3CHO , CH2CHO + H2O2, having assumed or evaluated rate constants. The submechanisms of methane, ethylene, ethane, formaldehyde, and ketene were found to play an important role in acetaldehyde oxidation. © 2007 Wiley Periodicals, Inc. 40: 73,102, 2008 [source] Experimental and modeling study of the autoignition of cyclopenteneINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 1 2008M. Yahyaoui Ignition delay times of cyclopentene,oxygen,argon mixtures were measured behind reflected shock waves. Mixtures contained 0.5% or 1% of hydrocarbons for equivalence ratios ranging from 0.5 to 1.5. Reflected shock wave conditions were as follows: temperatures from 1300 to 1700 K and pressures from 7 to 9 atm. When compared with the previous results obtained under similar conditions, it can be observed that the reactivity of cyclopentene is much lower than that of cyclohexene, but very close to that of cyclopentane. A kinetic mechanism recently proposed for the combustion of cyclopentene in a flame has been used to model these results, and a satisfactory agreement is obtained. The main reaction pathways have been derived from the flow rate, simulated temporal profiles of products, and sensitivity analyses. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 40: 25,33, 2008 [source] Ignition and oxidation of 1-hexene/toluene mixtures in a shock tube and a jet-stirred reactor: Experimental and kinetic modeling studyINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 9 2007M. Yahyaoui The oxidation of several binary mixtures 1-hexene/toluene has been investigated both in a shock tube and in a jet-stirred reactor (JSR). The self-ignition behavior of binary mixtures was compared to that of neat hydrocarbons studied under the same conditions. Furthermore, molecular species concentration profiles were measured by probe-sampling and GC/MS, FID, TCD analyses for the oxidation of the mixtures in a JSR. Experiments were carried out over the temperature range 750,1860 K. Mixtures were examined under two pressures 0.2 and 1 MPa, with 0.1% initial concentration of fuel. The equivalence ratio was varied from 0.5 to 1.5. The experiments were modeled using a detailed chemical kinetic reaction mechanism. The modeling study showed that interactions between hydrocarbons submechanisms were not limited to small reactive radicals. Other types of interactions involving hydrocarbon fragments derived from the oxidation of the fuel components must be considered. These interactions mainly consist of hydrogen abstraction reactions. For example, benzyl radical that is the major radical produced from the oxidation of toluene at high temperature can abstract hydrogen from 1-hexene and their products such as hexenyl radicals. Similarly, propyl, allyl, and hexenyl radicals that are the major radicals produced during 1-hexene oxidation at high temperature can abstract hydrogen from toluene. Improved modeling was achieved when such interaction reactions were included in the model. Good agreement between experimental and calculated data was obtained using the proposed detailed chemical kinetic scheme. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 518,538, 2007 [source] Experimental and modeling study of the oxidation of benzeneINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 10 2003I. Da Costa This paper describes an experimental and modeling study of the oxidation of benzene. The low-temperature oxidation was studied in a continuous flow stirred tank reactor with carbon-containing products analyzed by gas chromatography. The following experimental conditions were used: 923 K, 1 atm, fuel equivalence ratios from 1.9 to 3.6, concentrations of benzene from 4 to 4.5%, and residence times ranging from 1 to 10 s corresponding to benzene conversion yields from 6 to 45%. The ignition delays of benzene,oxygen,argon mixtures with fuel equivalence ratios from 1 to 3 were measured behind shock waves. Reflected shock waves permitted to obtain temperatures from 1230 to 1970 K and pressures from 6.5 to 9.5 atm. A detailed mechanism has been proposed and allows us to reproduce satisfactorily our experimental results, as well as some data of the literature obtained in other conditions, such as in a plug flow reactor or in a laminar premixed flame. The main reaction paths have been determined for the four series of measurements by sensitivity and flux analyses. © 2003 Wiley Periodicals, Inc. Int J Chem Kinet 35: 503,524, 2003 [source] The gas-phase oxidation of n -hexadecaneINTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Issue 10 2001R. Fournet Since n -hexadecane or cetane is a reference fuel for the estimation of cetane numbers in diesel engines, a detailed chemical model of its gas-phase oxidation and combustion will help to enhance diesel performance and reduce the emission of pollutants at their outlet. However, until recently the gas-phase reactions of n -hexadecane had not been experimentally studied, prohibiting a validation of oxidation models which could be written. This paper presents a modeling study of the oxidation of n -hexadecane based on experiments performed in a jet-stirred reactor, at temperatures ranging from 1000 to 1250 K, 1-atm pressure, a constant mean residence time of 0.07 s, and high degree of nitrogen dilution (0.03 mol% of fuel) for equivalence ratios equal to 0.5, 1, and 1.5. A detailed kinetic mechanism was automatically generated by using the computer package (EXGAS) developed in Nancy. The long linear chain of this alkane necessitates the use of a detailed secondary mechanism for the consumption of the alkenes formed as a result of primary parent fuel decomposition. This high-temperature mechanism includes 1787 reactions and 265 species, featuring satisfactory agreement for both the consumption of reactants and the formation of products. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 574,586, 2001 [source] Structural motifs in ,-pyridyl- and ,-furylcinnamic acid assemblies, A molecular modeling studyINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2001I. Pálinkó Abstract The aggregation properties of stereoisomeric 2-(3,-furyl)-3-phenylpropenoic acids (FU3E, FU3Z, ,-furylcinnamic acids) and 2-(4,-pyridyl)-3-phenylpropenoic acids (PY4E, PY4Z, ,-pyridylcinnamic acids) were studied by the PM3 semiempirical quantum chemical method. Calculations revealed that (aromatic)CH,N(O) hydrogen bonds made possible the attachment of dimer units; thus, virtually infinite chains can be built out of FU3Z, PY4E, and PY4Z. The energy-minimized structure had zig-zag configuration. PY4Z dimers allowed the formation of ribbonlike network; however, the number of structural units could not be increased infinitely. One of the furyl derivatives (FU3E) could not be stabilized either in the ribbon or the chain form; however, (aromatic)CH,, or (aromatic),,(aromatic), interactions contribute to the packing pattern of the two dimers. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 269,275, 2001 [source] A combined molecular modeling study on gelatinases and their potent inhibitorsJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 1 2010Lili Xi Abstract Zinc-dependent matrix metalloproteinase (MMP) family is considered to be an attractive target because of its important role in many physiological and pathological processes. In the present work, a molecular modeling study combining protein-, ligand- and complex-based computational methods was performed to analyze a new series of ,- N -biaryl ether sulfonamide hydroxamates as potent inhibitors of gelatinase A (MMP-2) and gelatinase B (MMP-9). Firstly, the similarities and differences between the binding sites of MMP-2 and MMP-9 were analyzed through sequence alignment and structural superimposition. Secondly, in order to extract structural features influencing the activities of these inhibitors, quantitative structure-activity relationship (QSAR) models using genetic algorithm-multiple linear regression (GA-MLR), comparative molecular field (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were developed. The proposed QSAR models could give good predictive ability for the studied inhibitors. Thirdly, docking study was employed to further explore the binding mode between the ligand and protein. The results from all the above analyses could provide the information about the similarities and differences of the binding mode between the MMP-2, MMP-9 and their potent inhibitors. The obtained results can provide very useful information for the design of new potential inhibitors. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 [source] Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activityJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 12 2008Pankaj R. Daga Abstract A detailed computational study on a series of spiroquinazolinones showing phosphodiesterase 7 (PDE7) inhibitory activity was performed to understand the binding mode and the role of stereoelectronic properties in binding. Our docking studies reproduced the essential hydrogen bonding and hydrophobic interactions for inhibitors of this class of enzymes. The N1 proton of the quinazolinone scaffold was involved in H-bonding to an amide side chain of the conserved glutamine residue in the active site. The central bicyclic ring of the molecules showed hydrophobic and ,-stacking interactions with hydrophobic and aromatic amino acid residues, respectively, present in the PDE7 active site. The docked conformations were optimized with density functional theory (DFT) and DFT electronic properties were calculated. Comparison of molecular electrostatic potential (MEP) plots of inhibitors with the active site of PDE7 suggested that the electronic distribution in the molecules is as important as steric factors for binding of the molecules to the receptor. The hydrogen bonding ability and nucleophilic nature of N1 appeared to be important for governing the interaction with PDE7. For less active inhibitors (pIC50 < 6.5), the MEP maximum at N1 of the spiroquinazolinone ring was high or low based on the electronic properties of the substituents. All the more active molecules (pIC50 > 6.5) had MEP highest at N3, not N1. Efficient binding of these inhibitors may need some rearrangement of side chains of active-site residues, especially Asn365. This computational modeling study should aid in design of new molecules in this class with improved PDE7 inhibition. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008 [source] Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2004Vladimir Pelmenschikov Abstract The substrate mechanism of class I ribonucleotide reductase has been revisited using the hybrid density functional B3LYP method. The molecular model used is based on the X-ray structure and includes all the residues of the R1 subunit commonly considered in the RNR substrate conversion scheme: Cys439 initiating the reaction as a thiyl radical, the redox-active cysteines Cys225 and Cys462, and the catalytically important Glu441 and Asn437. In contrast to previous theoretical studies of the overall mechanism, Glu441 is added as an anion. All relevant transition states have been optimized, including one where an electron is transferred 8 Å from the disulfide to the substrate simultaneously with a proton transfer from Glu441. The calculated barrier for this step is 19.1 kcal/mol, which can be compared to the rate-limiting barrier indicated by experiments of about 17 kcal/mol. Even though the calculated barrier is somewhat higher than the experimental limit, the discrepancy is within the normal error bounds of B3LYP. The suggestion from the present modeling study is thus that a protonated Glu441 does not need to be present at the active site from the beginning of the catalytic cycle. However, the previously suggested mechanism with an initial protonation of Glu441 cannot be ruled out, because even with the cost added for protonation of Glu441 with a typical pKa of 4, the barrier for that mechanism is lower than the one obtained for the present mechanism. The results are compared to experimental results and suggestions. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 311,321, 2004 [source] Modeling of CO2 gasification of carbon for integration with solid oxide fuel cellsAICHE JOURNAL, Issue 4 2009Andrew C. Lee Abstract This modeling study focuses on gasification of carbon by CO2 in a minimally fluidized bed containing a solid oxide fuel cell (SOFC). Kinetic parameters for a five-step reaction mechanism characterizing the Boudouard reaction (C + CO2 , 2CO) were determined thermogravimetrically at 1 atm from 973 to 1273 K. Experimentally determined kinetic parameters are employed in a transport model that predicts velocities and gas concentration profiles established in the carbon bed as a consequence of convection, diffusion, and heterogeneous reaction. The model is used to simulate the effect of an imbedded SOFC, in contact with the carbon bed. Although the model does not assume particular I-V characteristics for the fuel cell, it indicates that current densities in the practical range of 100,1000 mA/cm2 can be supported. Results show that temperature strongly affects the current density, whereas CO2 flow rate has only a weak effect. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source] Kinetic modeling study of carbon nanotubes synthesis by fluidized bed chemical vapor depositionAICHE JOURNAL, Issue 2 2009R. Philippe Abstract The kinetic and physical laws developed in the first part of the study have been implemented in a modified version of the bubbling bed Kato and Wen model to represent multiwalled carbon nanotubes (MWCNTs) synthesis by catalytic chemical vapor deposition from ethylene as carbon source and using an Fe/Al2O3 catalyst. The absolute deviation for MWCNT productivity between experimental results of Part 1 and simulations is of 17.3% when only considering experiments for which the bed is mainly in bubbling regime. The influence of the main operating parameters on the evolutions with time of the species molar fractions, the weight of MWCNTs formed, and the bed characteristics has been numerically studied. Such capabilities can help designing new reactors. Finally, the model has been used for scale up purposes, by increasing the reactor diameter and catalyst weight. Simulations have shown that the process productivity could reach 74 tons/year of MWCNTs in a reactor 45 cm in diameter. © 2008 American Institute of Chemical Engineers AIChE J, 2009 [source] EFFECTS OF DAM IMPOUNDMENT ON THE FLOOD REGIME OF NATURAL FLOODPLAIN COMMUNITIES IN THE UPPER CONNECTICUT RIVER,JOURNAL OF THE AMERICAN WATER RESOURCES ASSOCIATION, Issue 6 2002Keith H. Nislow ABSTRACT: Understanding the effects of dams on the inundation regime of natural floodplain communities is critical for effective decision making on dam management or dam removal. To test the implications of hydrologic alteration by dams for floodplain natural communities, we conducted a combined field and modeling study along two reaches in the Connecticut River Rapids Macrosite (CRRM), one of the last remaining flowing water sections of the Upper Connecticut River. We surveyed multiple channel cross sections at both locations and concurrently identified and surveyed the elevations of important natural communities, native species of concern, and nonnative invasive species. Using a hydrologic model, HEC-RAS, we routed estimated pre-and post-impoundment discharges of different design recurrence intervals (two year through 100 year floods) through each reach to establish corresponding reductions in elevation and effective wetted perimeter following post-dam discharge reductions. By comparing (1) the frequency and duration of flooding of these surfaces before and after impoundment and (2) the total area flooded at different recurrence intervals, our goal was to derive a spatially explicit assessment of hydrologic alteration, directly relevant to natural floodplain communities. Post-impoundment hydrologic alteration profoundly affected the subsequent inundation regime, and this impact was particularly true of higher floodplain terraces. These riparian communities, which were flooded, on average, every 20 to 100 years pre-impoundment, were predicted to flood at 100 , 100 year intervals, essentially isolating them completely from riverine influence. At the pre-dam five to ten year floodplain elevations, we observed smaller differences in predicted flood frequency but substantial differences in the total area flooded and in the average flood duration. For floodplain forests in the Upper Connecticut River, this alteration by impoundment suggests that even if other stresses facing these communities (human development, invasive exotics) were alleviated, this may not be sufficient to restore intact natural communities. More generally, our approach provides a way to combine site specific variables with long term gage records in assessing the restorative potential of dam removal. [source] A Study of L-Lactide Ring-Opening Polymerization KineticsMACROMOLECULAR SYMPOSIA, Issue 1 2007Jean-Pierre Puaux Abstract Summary: The paper presents an experimental study of L-lactide polymerization in molten state using as initiator the Stannous Octoate. The experiments were performed in a Haake mixer. The operating temperatures were between 170 and 195°C, the reaction time up to 60 min and monomer to initiator initial molecular ratio between 102 and 5,·,103. The conversion was determined by using 1H NMR and the molecular weights distributions by SEC. A preliminary mathematical modeling study was also performed, based on experimental data and a previously published reaction scheme. [source] Analysis of Cardiac Development in the Turtle Emys orbicularis (Testudines: Emidydae) using 3-D Computer Modeling from Histological SectionsTHE ANATOMICAL RECORD : ADVANCES IN INTEGRATIVE ANATOMY AND EVOLUTIONARY BIOLOGY, Issue 7 2010Laura M.F. Bertens Abstract In this article we present a 3-D modeling study of cardiac development in the European pond turtle, Emys orbicularis (of the reptilian order Testudines). The study is aimed at elucidating the embryonic development of the horizontal septum in the ventricle and underscoring the importance of 3-D reconstructions in studying morphogenesis. Turtles possess one common ventricle, partly divided into three cava by a vertical and a horizontal septum, of which the embryonic origins have so far not been described. We used serial sectioning and computerized high-resolution 3-D reconstructions of different developmental stages to create a chronological overview of cardiogenesis, in order to study this process. This has yielded a new understanding of the development of the horizontal septum and (directly related) the looping of the heart tube. This looping is found to be markedly different from that in the human heart, with the turtle having two clear bends in the part of the heart tube leaving the primitive ventricle, as opposed to one in humans. It is this particular looping that is reponsible for the formation of the horizontal septum. In addition to our findings on the ventricular septation this study has also yielded new insights into the developmental origins of the pulmonary vein. The 3-D reconstructions were built using our platform TDR-3-D base and enabled us to study the developmental processes in specific parts of the turtle heart separately and in three dimensions, over time. The complete 3-D reconstructions have been made available to the reader via internet using our 3-D model browser application, which allows interactive viewing of the models. The browser application can be found on bio-imaging.liacs.nl/galleries/emysorbicularis/TurtleGallery.html, along with additional images of both models and histological sections and animation sequences of the models. By allowing the reader to view the material in such an interactive way, we hope to make optimal use of the new 3-D reconstruction techniques and to engage the reader in a more direct manner. Anat Rec 239:1101,1114, 2010. © 2010 Wiley-Liss, Inc. [source] Mixtures of hemoglobin-based oxygen carriers and perfluorocarbons exhibit a synergistic effect in oxygenating hepatic hollow fiber bioreactorsBIOTECHNOLOGY & BIOENGINEERING, Issue 3 2010Guo Chen Abstract Hepatic hollow fiber (HF) bioreactors are being developed for use as bioartificial liver assist devices (BLADs). In general, BLADs suffer from O2 limited transport, which reduces their performance. This modeling study seeks to investigate if O2 carrying solutions consisting of mixtures of hemoglobin-based oxygen carriers (HBOCs) and perfluorocarbons (PFCs) can enhance O2 transport to hepatocytes cultured in the extra capillary space (ECS) of HF bioreactors. We simulated supplementing the circulating cell culture media stream of the HF bioreactor with a mixture containing these two types of oxygen carriers (HBOCs and PFCs). A mathematical model was developed based on the dimensions and physical characteristics of a commercial HF bioreactor. The resulting set of partial differential equations, which describes fluid transport; as well as, mass transport of dissolved O2 in the pseudo-homogeneous PFC/water phase and oxygenated HBOC, was solved to yield the O2 concentration field in the three HF domains (lumen, membrane and ECS). Our results show that mixtures of HBOC and PFC display a synergistic effect in oxygenating the ECS. Therefore, the presence of both HBOC and PFC in the circulating cell culture media dramatically improves transport of O2 to cultured hepatocytes. Moreover, the in vivo O2 spectrum in a liver sinusoid can be recapitulated by supplementing the HF bioreactor with a mixture of HBOCs and PFCs at an inlet pO2 of 80,mmHg. Therefore, we expect that PFC-based oxygen carriers will be more efficient at transporting O2 at higher O2 levels (e.g., at an inlet pO2 of 760,mmHg, which corresponds to pure O2 in equilibrium with aqueous cell culture media at 1,atm). Biotechnol. Bioeng. 2010; 105: 534,542. © 2009 Wiley Periodicals, Inc. [source] Conformational Analysis of R207910, a New Drug Candidate for the Treatment of Tuberculosis, by a Combined NMR and Molecular Modeling ApproachCHEMICAL BIOLOGY & DRUG DESIGN, Issue 2 2006Sandrine Gaurrand R207910 is an enantiomeric compound from a new class of antimycobacterial agents, the diarylquinolines [Science; 307:223 (2005)]. As enantiospecific interaction is required for biologic activity, we have undertaken a combined nuclear magnetic resonance and molecular modeling study to gain new insights into its conformation in solution and its absolute configuration. A conformational analysis using a Monte-Carlo method has been performed on each of the four possible stereomers of this compound leading to the identification of their most stable conformation. Additional ab initio calculation was performed with emphasis on the strength of the observed intramolecular hydrogen bond. Simultaneously, a complete structural identification has been carried out by a set of monodimensional and bidimensional 1H- 13C-NMR experiments. Determination of inter-proton distances has been achieved by a series of 1H- 1H ROESY NMR experiments with different mixing times followed by a volume quantification of the correlations peaks. These experimental data were compared with the theoretical distances obtained from the conformational analysis. The remarkable match shows that R207910 adopts one of the low-energy conformations predicted by molecular modeling and belongs to the (RS, SR) couple of diastereoisomers. A posteriori validation of our approach has been performed by X-ray structure determination that concluded for the RS configuration. [source] | ||||||||||||||||||||||