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Terms modified by Calculated Selected AbstractsCommunity effects of praying mantids: a meta-analysis of the influences of species identity and experimental designECOLOGICAL ENTOMOLOGY, Issue 4 2002William F. Fagan Abstract ,1. Generalist arthropod predators are ubiquitous in terrestrial ecosystems but experimental studies have yielded little agreement as to their effects on prey assemblages. Drawing on results from a suite of experimental field studies, a meta-analysis was conducted of the impact of praying mantids (Mantodea: Mantidae) on arthropod assemblages in order to identify predictable and unpredictable effects of these extremely generalised predators. 2. Results across different experiments were synthesised using the log response ratio framework, with a focus on quantifying net mantid impacts on arthropod density across taxonomic orders and trophic levels of arthropods, paying special attention to the contribution of mantid species identity and experimental design variables, such as the use of cages, length of experiment, and manipulated mantid density. 3. Calculated on a per mantid-day basis, the net impacts of Tenodera sinensis on arthropod density were generally weaker but more predictable than the effects of Mantis religiosa. Mantids in general had weak negative effects on density for most taxa but exhibited strong negative and positive effects on some taxa. Tenodera sinensis tended to have negative effects on Homoptera, Diptera, and Hemiptera and herbivores as a group, however M. religiosa exhibited greater variation in response of different taxa that appeared to be affected more strongly by experimental design. The effects of Stagmomantis carolina tended to be negative or non-significant. 4. Experimental cages had little influence on either the sign or magnitude of net community impacts for T. sinensis, however cage experiments reversed the sign of the mean effect for two of six taxonomic orders when the experimental predator was M. religiosa. Cages also increased the variability of effect size greatly for M. religiosa but not for T. sinensis. 5. It was concluded that it is possible to use log response ratios to determine general, predictable trends in a well-studied system. Similar meta-analyses of generalist predator effects in other systems should produce predictions of how these predators influence food webs, an important step towards defining more clearly the influences of generalist predators on community structure and dynamics. [source] The effects of torsion and motion coupling in site response estimationEARTHQUAKE ENGINEERING AND STRUCTURAL DYNAMICS, Issue 5 2003Mohammad R. Ghayamghamian Abstract Soil amplification characteristics are investigated using data from the Chibaken-Toho-Oki earthquake and its aftershocks recorded at Chiba dense array in Japan. The frequency-dependent amplification function of soil is calculated using uphole-to-downhole spectral ratio analysis, considering the horizontal components of shear wave. The identified spectral ratios consistently demonstrate the splitting of peaks in their resonance frequencies and low amplification values in comparison with a 1D model. The torsional behaviour and horizontal ground motion coupling are clarified as the reasons for these phenomena at the site. To prove the hypothesis, the torsional motion is directly evaluated using the data of the horizontal dense array in different depths at the site. The comparison between Fourier spectra of torsional motion and identified transfer functions reveals the peaks at the same frequencies. The wave equation including torsion and horizontal motion coupling is introduced and solved for the layered media by applying wave propagation theory. Using the developed model, the effects of torsional motion with horizontal motion coupling on soil transfer function are numerically examined. Splitting and low amplification at resonance frequencies are confirmed by the results of numerical analysis. Furthermore, the ground motion in two horizontal directions at the site is simulated using site geotechnical specification and optimizing the model parameters. The simulated and recorded motions demonstrate good agreement that is used to validate the hypothesis. In addition, the spectral density of torsional ground motions are compared with the calculated one and found to be well predicted by the model. Finally, the results are used to explain the overestimation of damping in back-calculation of dynamic soil properties using vertical array data in small strain level. Copyright © 2003 John Wiley & Sons, Ltd. [source] In Vitro Validation of a New Approach for Quantitating Regurgitations Using Proximal Isovelocity Surface AreaECHOCARDIOGRAPHY, Issue 7 2000A. Delouche The present work has been designed to validate the calculation of the effective regurgitant orifice (ERO) area with the use of a new formula that takes into account the velocity profile (Vr vs r) and that is insensitive to errors in the determination of the position of the orifice. Assuming a hemispheric model, ERO = 2,r2· Vr/Vo (with Vo= velocity at the orifice) and (Vo/Vr)0.5= (2,/ERO)0.5r. Thus, the slope of the corresponding linear regression allows ERO to be calculated as: ERO = 2,/slope2. This approach was tested in vitro in pulsatile conditions on circular, conical, and slit-like orifices. The calculated ERO was compared with the actual jet cross sectional area derived from the transverse velocity profile at the jet origin. For the purpose of comparison, the "classical" ERO was calculated for all the configurations, angulations, and threshold velocities. The relationship between (Vo/Vr)0.5 was linear (r > 0.98) over a wide range of velocities. The nonhemispheric components were found to modify the constant and not the slope. The mean variation of the calculated ERO was 6.5%. The correlation between the calculated and the actual ERO was very close (>0.97) with slope equal to 0.96. By comparison with the new method, the classical formula gave an underestimation of the ERO that dramatically increased when studying the flow closer to the orifice or in the case of error on the measurement of r. In conclusion, a method using velocity profiles instead of isolated values improves the accuracy of the proximal isovelocity surface area (PISA) method for measuring the ERO. [source] Measures, perceptions and scaling patterns of aggregated species distributionsECOGRAPHY, Issue 1 2010Cang Hui Non-random (aggregated) species distributions arise from habitat heterogeneity and nonlinear biotic processes. A comprehensive understanding of the concept of aggregation, as well as its measurement, is pivotal to our understanding of species distributions and macroecological patterns. Here, using an individual-based model, we analyzed opinions on the concept of aggregation from the public and experts (trained ecologists), in addition to those calculated from a variety of aggregation indices. Three forms of scaling patterns (logarithmic, power-law and lognormal) and four groups of scaling trajectories emerged. The experts showed no significant difference from the public, although with a much lower deviation. The public opinion was partially influenced by the abundance of individuals in the spatial map, which was not found in the experts. With the increase of resolution (decrease of grain), aggregation indices showed a general trend from significantly different to significantly similar to the expert opinion. The over-dispersion index (i.e. the clumping parameter k in the negative binomial distribution) performed, at certain scales, as the closest index to the expert opinion. Examining performance of aggregation measures from different groups of scaling patterns was proposed as a practical way of analyzing spatial structures. The categorization of the scaling patterns of aggregation measures, as well as their over- and in-sensitivity towards spatial structures, thus not only provides a potential solution to the modifiable areal unit problem, but also unveils the interrelationship among the concept, measures and perceptions of aggregated species distributions. [source] Risk assessment of Magnacide® H herbicide at Río Colorado irrigation channels (Argentina). tier 3: Studies on native speciesENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 1 2007Andrés Venturino Abstract We evaluated the potential environmental risk of the herbicide Magnacide® (Baker Petrolite, TX, USA) using native species from Argentina, representing the ecosystem at the Irrigation Corporation (CORFO) channels at the Colorado River mouth, Buenos Aires, Argentina. Six species including fish, toads, snails, crustaceans, and insects were selected to perform studies on acute toxicity and repeated exposure effects. Magnacide H susceptibility ranking was Bufo arenarum (lethal concentration 50 [LC50] = 0.023 mg/L), Onchorhynchus mykiss (LC50 = 0.038 mg/L), Heleobia parchappii (LC50 = 0.21 mg/L), Hyalella curvispina (LC50 = 0.24 mg/L), Simulium spp. (LC50 = 0.60 mg/L), and Chironomus spp. (LC50 = 2.83 mg/L). The risk limit of 10th percentile (0.013 mg/L) determined by probit analysis on sensitivity distribution was similar to the one calculated from literature data. Risk assessment based on field application data suggested lethal exposures for more than 70 to 90% of the species up to 20 km downstream from the application point. Repeated exposures to Magnacide H of amphibian larvae at the lowest-observed-effect concentration caused some effects during the first exposure, but without cumulative effects. Amphipods were insensitive to repeated exposures, showing no cumulative effects. Whether short-term exposures may result in long-term sublethal effects on the organism's life history was not addressed by these laboratory tests. In conclusion, tier 3 studies indicate that Magnacide H application schedule is extremely toxic for most native species at CORFO,Río Colorado channels, representing a high potential risk in the environment. The real environmental impact must be addressed by field studies at tier 4 giving more information on population effects and communities. [source] Changes in toxicity and bioavailability of lead in contaminated soils to the earthworm Eisenia fetida (savigny 1826) after bone meal amendments to the soilENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 12 2002Nicola A. Davies Abstract The effect of bone meal (Ca5(PO4)3OH) amendments on lead (Pb) bioavailability to Eisenia fetida (Savigny 1826) was investigated. A standard uncontaminated soil was amended with Pb(NO3)2 solution to give Pb concentrations of 7,000 ,g/g of soil. After one week, bone meal was added to one half of the soil in the ratio 1:20 bone meal:soil. Immediately after addition of the bone meal, survival times of E. fetida were 23 and 41 h in the bone meal-free and bone meal-amended soil, respectively. Twentyeight days after addition of the bone meal, survival times of Eisenia fetida were 67 h in the bone meal-free soil and more than 168 h in the bone meal-amended soil. In a second experiment, a standard Organisation for Economic Co-operation and Development reproduction toxicity test was carried out, but in addition to Pb(NO3)2 solution, bone meal was added to the soil in the ratio 1:20 bone meal:soil. The bone meal-free soil was left for five weeks before addition of E. fetida. In the bone meal-amended soil, bon emeal was added to the soil one week after addition of the Pb. The soil was left for a further four weeks before addition of Eisenia fetida. Calculated toxicities were significantly lower for the bone meal-amended soil than those calculated for the bone meal-free soil. Twenty-eight-day median lethal concentrations (LC50s; concentration that is statistically likely to kill 50% of the exposed test organism within a given time period ± 95% confidence intervals) of Pb were 4,379 ± 356 ,g/g of soil for bone meal-free soil and 5,203 ± 401 ,g/g of soil for bone meal-amended soil. Twenty-eight-day median effect concentrations (EC50s; concentration causing a reduction by 50% of a stated parameter) of Pb for weight change were 1,408 ± 198 ,g/g of soil for bone meal-free soil and 3,334 ± 731 ,g/g of soil for bone meal-amended soil and EC50s for cocoon production were 971 ± 633 ,g/g of soil for bone meal-free soil and 1,814 ± 613 ,g/g of soil for bone meal-amended soil. Significant mortalities occurred at Pb concentrations of 2,000 ,g/g of soil in the bone meal-free soil and 5,000 ,g/g of soil in the bone meal-amended soil. Earthworm Pb body load was lower in the bone meal-treated soil than in the bone meal-free soil up to a Pb concentration of 5,000 ,g/g of soil. Earthworm Pb body load was approximately 100 ,g/g of worm in surviving earthworms in both experiments when significant mortality occurred. Water and diethylenetriamine pentaacetic acid-extractable soil Pb showed good correlations with earthworm Pb body load. These extractions could be used as estimates for Pb bioavailability. [source] Substances with estrogenic activity in effluents of sewage treatment plants in southwestern Germany.ENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 10 2001Abstract The proliferation test with human estrogen receptor-positive MCF-7 breast cancer cells (E-Screen assay) was applied for quantitative determination of total estrogenic activity in 24-h composite effluent samples from 16 municipal and two industrial sewage treatment plants (STPs) in the state of Baden-Württemberg, southwestern Germany. The estrogenic efficacy relative to the positive control, 17,-estradiol, was between 26 and 74% (median, 48%) for the 16 municipal STPs. Estradiol equivalent concentrations (EEQs) were between 0.2 and 7.8 ng/L (median, 1.6 ng/L) and, thereby, were lower than those found in a pilot study, which revealed EEQs of greater than 10 ng/L in the effluents of two other STPs. The EEQs in 14 of the 16 effluent samples were very similar (0.9,3.3 ng/L), indicating a rather constant input of estrogenic substances via STPs into rivers. Additional activated charcoal filtration turned out to be very efficient in further eliminating estrogenic activity from effluents. The EEQs of the E-Screen assay and those calculated from the results of extensive chemical analysis using the estradiol equivalency factors determined for 13 natural and synthetic estrogenic substances were comparable for most of the effluent samples. 17,-Estradiol, 17,-ethinylestradiol, and, to a lesser extent, estrone contributed to 90% or more of the EEQ value. [source] Potential multidrug resistance gene POHL: An ecologically relevant indicator in marine spongesENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 1 2001Anatoli Krasko Abstract Sponges are sessile filter feeders found in all aquatic habitats from the tropics to the arctic. Against potential environmental hazards, they are provided with efficient defense systems, e.g., protecting chaperones and/or the P-170/multidrug resistance pump system. Here we report on a further multidrug resistance pathway that is related to the pad one homologue (POH1) mechanism recently identified in humans. It is suggested that proteolysis is involved in the inactivation of xenobiotics by the POH1 system. Two cDNAs were cloned, one from the demosponge Geodia cydoniumand a second from the hexactinellid sponge Aphrocallistes vastus. The cDNA from G. cydonium, termed GCPOHL, encodes a deduced polypeptide with a size of 34,591 Da and that from A. vastus, AVPOHL, a protein of a calculated Mr of 34,282. The two sponge cDNAs are highly similar to each other as well as to the known sequences from fungi (Schizosaccharomyces pombe and Saccharomyces cerevisiae) and other Metazoa (from Schistosoma mansoni to humans). Under controlled laboratory conditions, the expression of the potential multidrug resistance gene POHL is, in G. cydonium, strongly upregulated in response to the toxins staurosporin (20 ,M) or taxol (50 ,M); the first detectable transcripts appear after 1 d and reach a maximum after 3 to 5 d of incubation. The relevance of the expression pattern of the G. cydonium gene POHL for the assessment of pollution in the field was determined at differently polluted sites in the area around Rovinj (Croatia; Mediterranean Sea, Adriatic Sea). The load of the selected sites was assessed by measuring the potency of XAD-7 concentrates of water samples taken from those places to induce the level of benzo[a]pyrene monooxygenase (BaPMO) in fish and to impair the multidrug resistance (MDR)/P-170 extrusion pump in clams. These field experiments revealed that the levels of inducible BaPMO activity in fish and of the MDR potential by the water concentrates are highly correlated with the level of expression of the potential multidrug resistance gene POHL in G. cydonium. This report demonstrates that the detoxification POH pathway, here mediated by the G. cydonium GCPOHL gene, is an additional marker for the assessment of the environmental load in a given marine area. [source] Dipole Tracing Examination for the Electric Source of Photoparoxysmal Response Provoked by Half-Field StimulationEPILEPSIA, Issue 2000Kazuhiko Kobayashi Purpose: Dipole tracing (DT) is a computer-aidcd noninvasive method used to estimate the location of epileptic discharges from the scalp EEG. In DT equivalent current dipoles (ECDs), which rcflcct the electric source in the brain, are rcsponsible for the potential distribution on the scalp EEC. Thercfore, the DT method is useful to estimatc the focal paroxysmal discharges. In this study we examined the location of the clectric source of photoparoxysmal response (PPR) using scalpskull-brain dipolc tracing (SSB-DT) after hal[-field stimulation, which produced focal PPR on the scalp EEG. Methods: We studied 4 cases of photoscnsitive epilepsy. Wc performed 20 Hz red flicker and flickcring dot pattern half-ficld stimulation to provoke PPR. In this method, the loci of gcnerators corresponding to the paroxysmal discharges were estimated as ECDs by I - and 2-dipole analyses. Each location of the ECDs was estimated by iterative calculation. Algorithms minimizing the squarcd difference betwccn the electrical potentials recorded from the scalp EEG and those calculated theoretically from the voluntary dipoles were uscd. In the SSB model, the scalp shell was reconstructed from the helmet mcasurements, and the shapc of the skull and brain was 3-dimcnsionally reconstructed from CT images. A dipolarity larger than 98% w the accuracy of the estimation. We recorded thcir 2 I channel monopolar scalp EEG. Each spike was sampled analyzed at 10 points around the peaks of at least 10 spikes in each patient using the SSB-DT method. The ECDs were then supcrimposed on thc MRI of each palient to idcntify the more cxact anatomical region. Results: This study showed the location of cach focus and a dipolarity of greater than 98% in all cases, although the results from the 2-dipole method showed scattered location. We considered that the analyzed signals were generated from single source. PPR was elicitcd cross-lateral to the field stimulated. By red flicker half-field stimulation, EEG revealed eithcr focal spikes and waves in the contralatcral occipital, temporo-occipitel region, or diffuse spikes and wave complex bursts, sccn dominantly at the contralateral hcmisphere. The supcrimposed ESDs on MRI were located at the occipital or inferior temporal lobe. PPR, provoked by flickering dot pattern half-field stimulation, werc focal spikes and waves, mainly in the occipital, parieto-occipital region, or diffuse spikes and wave complcx bursts, seen dominantly at thc contralateral hcmiaphere. The ECDs of their PPRs were located in the occipital, inferior temporal, or inferior pirietal lobules on MRI. Conclusion: Our findings suggest that the inferior temporal and inferior parictal lobules which are important for the processing sequence of the visual system in addition to the occipital lobc, might he responsible for thc mechanism of PPR by half-ficld stimulation, espccially for electric source expansion. [source] Density-Functional Calculation of the 183W and 17O NMR Chemical Shifts for Large PolyoxotungstatesEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 6 2006Jose Gracia Abstract A phosphane sulfate relativistic DFT method (ZORA)has been used to calculate the 183W and 17O NMR chemicalshifts for large polyoxotungstates, including W6O192,,CH3OTiW5O183,, W5O18WIINO3,, W10O324,, ,-,-,-XW12O40n,, ,-PW9O28Br63,, P2W18O626,, PW2O143,, and W7O246,, based on their optimized molecular structures. Despite sizeable deviations between the calculated and experimental values, the calculations correctly reproduce the trends in the change of the chemical shift for both nuclei. As expected, the diamagnetic term is almost constant throughout the whole series. The change in the chemical shifts is shown to be determined by the paramagnetic term, which depends on the electronic structure of the whole anion under study and, in particular, on the local geometry around a given tungsten atom. On the other hand, there is no correlation between the chemical shift and HOMO,LUMO gap, showing that deeper occupied levels and several unoccupied orbitals play an important role in the paramagnetic term. However, analysis of the components of the paramagnetic shielding has shown that the most significant transitions determining the change of both 183W and 17O NMR chemical shifts for anions consisting of tungsten and oxygen atoms are the occupied,occupied and not the occupied,virtual ones.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source] The 15N-CPMAS spectra of simazine and its metabolites: measurements and quantum chemical calculationsEUROPEAN JOURNAL OF SOIL SCIENCE, Issue 4 2007A. E. Berns Summary DFT calculations are a powerful tool to support NMR studies of xenobiotics such as decomposition studies in soil. They can help interpret spectra of bound residues, for example, by predicting shifts for possible model bonds. The described bound-residue models supported the hypothesis of a free amino side chain already suspected by comparison with the experimental data of the standards. No match was found between the calculated shifts of amide bondings of the amino side chains (free or substituted) and the experimental NMR shifts of a previous study. In the present paper, first-principles quantum chemical calculations were used to support and check the interpretation of the 15N cross polarization-magic angle spinning nuclear magnetic resonance (15N-CPMAS NMR) spectra of simazine and its metabolites. Density functional theory (DFT) calculations were performed using Gaussian 03 and the nuclear magnetic shielding tensors were calculated using the Gauge-Independent Atomic Orbital (GIAO) method and B3LYP/6,311+G(2d,p) model chemistry. Good agreement was reached between the calculated and measured chemical shifts of the core nitrogens and the lactam and lactim forms of the hydroxylated metabolites could be clearly distinguished. The calculated spectra showed that these metabolites exist preferentially in the lactam form, an important fact when considering the possible interactions of such hydroxylated metabolites with the soil matrix. Although the calculated bound-residue models in the present study only partly matched the experimental data, they were nevertheless useful in helping to interpret the experimental NMR results of a previous study. To get a better match between the calculated and the measured shifts of the side-chain nitrogens the calculations need to be further developed, taking into account the influence of neighbouring molecules in the solid state. Altogether, quantum chemical calculations are very helpful in the interpretation of NMR spectra. In the future, they can also be very useful for the prediction of NMR shifts, in particular when it is not possible to measure the metabolites due to a lack of material or in cases where practical experiments cannot be conducted. [source] Measurement and computation of ground resistances at 161/23.9,11.95-kV indoor-type substationsEUROPEAN TRANSACTIONS ON ELECTRICAL POWER, Issue 3 2009Cheng-Nan Chang Abstract The purpose of this paper is to compare the calculated and actual ground resistances at two 161/23.9,11.95-kV indoor-type substations in the system of Taiwan Power Company. For the calculated ground resistances, one- and two-layer soil models based on Sverak and Schwarz equations, the method of images and the current distribution electromagnetic grounding and soil structure analysis (CDEGS) program are performed. As for the actual ground resistances, they are found by subtracting the measured ground resistances which are obtained by the fall-of-potential method from the earth mutual resistances. As a result, the calculated ground resistance based on the method of images as the observation point located at the lower layer of the two-layer soil model is approximately equal to the actual ground resistance measured by the fall-of-potential method with the potential electrode buried at the lower layer. In addition, the ground potential rises (GPRs) at both substations are computed and compared with the minimum touch voltages for assessing the grounding system safety. The result shows that the design of the grounding system at both substations is unsafe under the one-layer soil model for humans with 50 and 70,kg body weight. Copyright © 2008 John Wiley & Sons, Ltd. [source] Seismotectonics of the Sinai subplate , the eastern Mediterranean regionGEOPHYSICAL JOURNAL INTERNATIONAL, Issue 1 2003Amos Salamon SUMMARY We define the Sinai subplate, from a seismotectonic perspective, as a distinct component in the plate tectonics of the eastern Mediterranean region. This is based on the tectonic characteristics of a comprehensive listing of all ML, 4 recorded seismicity in the region during the 20th century, on newly calculated and recalculated fault plane mechanisms of first P -wave arrivals and on published solutions based on waveform inversion of broad-band data. The low seismicity level and scarcity of strong events in the region required a thorough search for useful data and a careful examination of the reliability of the focal solutions. We gathered all available records of first P -wave onsets from the ISS and ISC Bulletins and the local seismic networks. Altogether, we were able to calculate 48 new focal mechanisms and 33 recalculated ones of events that occurred during the years 1940,1992. With the increasing number of teleseismic and regional broad-band stations in the later years, we added 37 solutions based on teleseismic and regional waveform inversions of events that occurred during 1977,2001. These mechanisms enabled us to examine the seismotectonic character of the Sinai subplate. The strike and rake directions of the calculated mechanisms usually reflect the geometry and the large-scale type of deformation observed along the boundaries of the Sinai subplate,the Dead Sea Transform, the Cypriot Arc convergent zone and the Suez Rift. Nevertheless, along each of these boundaries we found anomalous solutions that attest to the complexity of the deformation processes along plate margins. Earthquakes along the Dead Sea Transform exhibit mainly sinistral transtension and transpression, reflecting its leaky manner and local change in the transform geometry. The presence of other unexpected mechanisms near the transform, however, reflects the heterogeneous deformation it induces around. As expected, thrust mechanisms along the Cypriot Arc mirror its convergent nature and typical curved geometry. Transtension and transpressional solutions in the eastern segment of the arc reflect the sinistral shear motion between Anatolia and Sinai there. However, shear mechanisms found between Cyprus and the Eratosthenes Seamount pose a problem regarding its collision process. Most intriguing of all are ML, 4 thrust and shear solutions found in the Gulf of Suez. They are associated with predominantly normal mechanisms within a rift zone and therefore constitute a unique phenomenon, yet to be deciphered. [source] Climate- and crop-responsive emission factors significantly alter estimates of current and future nitrous oxide emissions from fertilizer useGLOBAL CHANGE BIOLOGY, Issue 9 2005Helen C. Flynn Abstract The current Intergovernmental Panel on Climate Change (IPCC) default methodology (tier 1) for calculating nitrous oxide (N2O) emissions from nitrogen applied to agricultural soils takes no account of either crop type or climatic conditions. As a result, the methodology omits factors that are crucial in determining current emissions, and has no mechanism to assess the potential impact of future climate and land-use change. Scotland is used as a case study to illustrate the development of a new methodology, which retains the simple structure of the IPCC tier 1 methodology, but incorporates crop- and climate-dependent emission factors (EFs). It also includes a factor to account for the effect of soil compaction because of trampling by grazing animals. These factors are based on recent field studies in Scotland and elsewhere in the UK. Under current conditions, the new methodology produces significantly higher estimates of annual N2O emissions than the IPCC default methodology, almost entirely because of the increased contribution of grazed pasture. Total emissions from applied fertilizer and N deposited by grazing animals are estimated at 10 662 t N2O-N yr,1 using the newly derived EFs, as opposed to 6 796 t N2O-N yr,1 using the IPCC default EFs. On a spatial basis, emission levels are closer to those calculated using field observations and detailed soil modelling than to estimates made using the IPCC default methodology. This can be illustrated by parts of the western Ayrshire basin, which have previously been calculated to emit 8,9 kg N2O-N ha,1 yr,1 and are estimated here as 6.25,8.75 kg N2O-N ha,1 yr,1, while the IPCC default methodology gives a maximum emission level of only 3.75 kg N2O-N ha,1 yr,1 for the whole area. The new methodology is also applied in conjunction with scenarios for future climate- and land-use patterns, to assess how these emissions may change in the future. The results suggest that by 2080, Scottish N2O emissions may increase by up to 14%, depending on the climate scenario, if fertilizer and land management practices remain unchanged. Reductions in agricultural land use, however, have the potential to mitigate these increases and, depending on the replacement land use, may even reduce emissions to below current levels. [source] Conformational Analysis and CD Calculations of Methyl-Substituted 13-Tridecano-13-lactonesHELVETICA CHIMICA ACTA, Issue 2 2005Elena Voloshina Conformational models covering an energy range of 3,kcal/mol were calculated for (13S)-tetradecano-13-lactone (3), (12S)-12-methyltridecano-13-lactone (4), and (12S,13R)-12-methyltetradecano-13-lactone (8), starting from a semiempirical Monte-Carlo search with AM1 parametrization, and subsequent optimization of the 100 best conformers at the 6-31G*/B3LYP and then the TZVP/B3LYP level of density-functional theory. CD Spectra for these models were calculated by the time-dependent DFT method with the same functional and basis sets as for the ground-state calculations and Boltzmann weighting of the individual conformers. The good correlation of the calculated and experimental spectra substantiates the interpretation of these conformational models for the structure,odor correlation of musks. Furthermore, the application of the quadrant rule in the estimation of the Cotton effect for macrolide conformers is critically discussed. [source] Wave propagation in nonlinear one-dimensional soil modelINTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 4 2009J. Ahn Abstract The objective of the research conducted by the authors is to explore the feasibility of determining reliable in situ values of shear modulus as a function of strain. In this paper the meaning of the material stiffness obtained from impact and harmonic excitation tests on a surface slab is discussed. A one-dimensional discrete model with the nonlinear material stiffness is used for this purpose. When a static load is applied followed by an impact excitation, if the amplitude of the impact is very small, the measured wave velocity using the cross-correlation indicates the wave velocity calculated from the tangent modulus corresponding to the state of stress caused by the applied static load. The duration of the impact affects the magnitude of the displacement and the particle velocity but has very little effect on the estimation of the wave velocity for the magnitudes considered herein. When a harmonic excitation is applied, the cross-correlation of the time histories at different depths estimates a wave velocity close to the one calculated from the secant modulus in the stress,strain loop under steady-state condition. Copyright © 2008 John Wiley & Sons, Ltd. [source] DSC-Ritz method for high-mode frequency analysis of thick shallow shellsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 2 2005C. W. Lim Abstract This paper addresses a challenging problem in computational mechanics,the analysis of thick shallow shells vibrating at high modes. Existing methods encounter significant difficulties for such a problem due to numerical instability. A new numerical approach, DSC-Ritz method, is developed by taking the advantages of both the discrete singular convolution (DSC) wavelet kernels of the Dirichlet type and the Ritz method for the numerical solution of thick shells with all possible combinations of commonly occurred boundary conditions. As wavelets are localized in both frequency and co-ordinate domains, they give rise to numerical schemes with optimal accurate, stability and flexibility. Numerical examples are considered for Mindlin plates and shells with various edge supports. Benchmark solutions are obtained and analyzed in detail. Experimental results validate the convergence, stability, accuracy and reliability of the proposed approach. In particular, with a reasonable number of grid points, the new DSC-Ritz method is capable of producing highly accurate numerical results for high-mode vibration frequencies, which are hitherto unavailable to engineers. Moreover, the capability of predicting high modes endows us the privilege to reveal a discrepancy between natural higher-order vibration modes of a Mindlin plate and those calculated via an analytical relationship linking Kirchhoff and Mindlin plates. Copyright © 2004 John Wiley & Sons, Ltd. [source] Numerical simulations of viscous flows using a meshless methodINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 7 2008Changfu You Abstract This paper uses the element-free Galerkin (EFG) method to simulate 2D, viscous, incompressible flows. The control equations are discretized with the standard Galerkin method in space and a fractional step finite element scheme in time. Regular background cells are used for the quadrature. Several classical fluid mechanics problems were analyzed including flow in a pipe, flow past a step and flow in a driven cavity. The flow field computed with the EFG method compared well with those calculated using the finite element method (FEM) and finite difference method. The simulations show that although EFG is more expensive computationally than FEM, it is capable of dealing with cases where the nodes are poorly distributed or even overlap with each other; hence, it may be used to resolve remeshing problems in direct numerical simulations. Flows around a cylinder for different Reynolds numbers are also simulated to study the flow patterns for various conditions and the drag and lift forces exerted by the fluid on the cylinder. These forces are calculated by integrating the pressure and shear forces over the cylinder surface. The results show how the drag and lift forces oscillate for high Reynolds numbers. The calculated Strouhal number agrees well with previous results. Copyright © 2008 John Wiley & Sons, Ltd. [source] A level set characteristic Galerkin finite element method for free surface flowsINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, Issue 5 2005Ching-Long Lin Abstract This paper presents a numerical method for free surface flows that couples the incompressible Navier,Stokes equations with the level set method in the finite element framework. The implicit characteristic-Galerkin approximation together with the fractional four-step algorithm is employed to discretize the governing equations. The schemes for solving the level set evolution and reinitialization equations are verified with several benchmark cases, including stationary circle, rotation of a slotted disk and stretching of a circular fluid element. The results are compared with those calculated from the level set finite volume method of Yue et al. (Int. J. Numer. Methods Fluids 2003; 42:853,884), which employed the third-order essentially non-oscillatory (ENO) schemes for advection of the level set function in a generalized curvilinear coordinate system. The comparison indicates that the characteristic Galerkin approximation of the level set equations yields more accurate solutions. The second-order accuracy of the Navier,Stokes solver is confirmed by simulation of decay vortex. The coupled system of the Navier,Stokes and level set equations then is validated by solitary wave and broken dam problems. The simulation results are in excellent agreement with experimental data. Copyright © 2005 John Wiley & Sons, Ltd. [source] Modelling and experimental studies on heat transfer in the convection section of a biomass boilerINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 12 2006Jukka Yrjölä Abstract This paper describes a model of heat transfer for the convection section of a biomass boiler. The predictions obtained with the model are compared to the measurement results from two boilers, a 50 kWth pellet boiler and a 4000 kWth wood chips boiler. An adequate accuracy was achieved on the wood chips boiler. As for the pellet boiler, the calculated and measured heat transfer rates differed more than expected on the basis of the inaccuracies in correlation reported in the literature. The most uncertain aspect of the model was assumed to be the correlation equation of the entrance region. Hence, the model was adjusted to improve the correlation. As a result of this, a high degree of accuracy was also obtained with the pellet boiler. The next step was to analyse the effect of design and the operating parameters on the pellet boiler. Firstly, the portion of radiation was established at 3,13 per cent, and the portion of entrance region at 39,52 per cent of the entire heat transfer rate under typical operating conditions. The effect of natural convection was small. Secondly, the heat transfer rate seemed to increase when dividing the convection section into more passes, even when the heat transfer surface area remained constant. This is because the effect of the entrance region is recurrent. Thirdly, when using smaller tube diameters the heat transfer area is more energy-efficient, even when the bulk velocity of the flow remains constant. Copyright © 2006 John Wiley & Sons, Ltd. [source] Comparison of entropy minimization principles in heat exchange and a short-cut principle: EoTDINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 11 2003F. Balkan Abstract In this paper the principles called ,equipartition of forces, EoF' and ,equipartition of entropy production, EoEP' are compared in minimizing the entropy production in heat exchange. Entropy production rates for various cases are calculated according to both principles. The calculations show that entropy productions calculated with EoEP principle are always smaller than those calculated with EoF principle although the differences are considerably small. It is also shown that the heat exchange with EoEP principle implied TH/TC=const. Additionally, a new approach, equipartition of temperature difference, EoTD, has been tested comparatively. Although the entropy production rates calculated by this approach are slightly larger than those of two other principles, it can be used as a new principle for quick determination. Copyright © 2003 John Wiley & Sons, Ltd. [source] A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation productsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 15 2009R. C. Binning Jr. Abstract Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP density functionals with both high-spin and broken symmetry low-spin representations of weakly coupled high-spin irons. Comparison of the calculated and crystallographic structures is made, and good agreement is found with both spin representations. Raman spectral data are available for the diiron(III) product of the reaction with O2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functionsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2008Anibal Sierraalta Abstract Density functional calculations were carried to improve the calculated CO vibrational frequencies for transition metal carbonyls. Two types of density functionals were studied, hybrid and generalized-gradient methods. Using the simplex optimization method, new polarization functions for C and O atoms were obtained. With these new optimized functions, new scaling factors were obtained. The results reveal that, with the new polarization functions, the agreement between the calculated and the experimental values improves considerably. In general, the new scaling factors are very close to unit, with standard uncertainties close to ±0.006 cm,1. The use of the new polarization functions allows more precise calculations of the transition metal carbonyl CO vibrational frequencies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Comparative study of unscreened and screened molecular static linear polarizability in the Hartree,Fock, hybrid-density functional, and density functional modelsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2008Rajendra R. Zope Abstract The sum-over-states (SOS) polarizabilities are calculated within approximate mean-field electron theories such as the Hartree,Fock approximation and density functional models using the eigenvalues and orbitals obtained from the self-consistent solution of the single-particle equations. The SOS polarizabilities are then compared with those calculated using the finite-field (FF) method. Three widely used mean-field models are as follows: (1) the Hartree,Fock (HF) method, (2) the three parameter hybrid generalized gradient approximation (GGA) (B3LYP), and (3) the parameter-free generalized gradient approximation due to Perdew,Burke,Ernzerhof (PBE). The comparison is carried out for polarizabilities of 142 molecules calculated using the 6-311++G(d,p) basis set at the geometries optimized at the B3LYP/6-311G** level. The results show that the SOS method almost always overestimates the FF polarizabilities in the PBE and B3LYP models. This trend is reversed in the HF method. A few exceptions to these trends are found. The mean absolute errors (MAE) in the screened (FF) and unscreened (SOS) polarizability are 0.78, 1.87, and 3.44 Å3 for the HF, B3LYP, and PBE-GGA methods, respectively. Finally, a simple scheme is devised to obtain FF quality polarizability from the SOS polarizability. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimersINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2001Yoichi Yamaguchi Abstract Time-dependent density functional theory (TDDFT) calculations have been performed on the excitation energies and oscillator strengths of the Q-like bands of three structural isomers of phenylene-linked free-base (FBP) and zinc (ZnP) porphyrin dimers. The TDDFT calculated results on the low-lying excited states of the reference monomers, FBP and ZnP, are in excellent agreement with previously calculated and experimental results. It is found that the 1,3- and 1,4-phenylene-linked dimers have monomerlike Q bands that are slightly red-shifted compared to the monomers and new Q, bands comprised of the cross-linked excitations from the FBP (ZnP) ring to the ZnP (FBP) ring at considerably lower energies than the monomer Q bands. For the 1,2-phenylene-linked dimer, the direct ,,, interaction between porphyrin rings caused by the van der Waals repulsion between them provides strong mixing of the Q, bands with the Q bands, which causes its minimum excitation energy to be red-shifted by 0.05 eV compared to the other isomers. The oscillator strengths of the Q, bands are also unexpectedly found to be as strong as those of the Q bands in the dimers. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 338,347, 2001 [source] Advances in powder diffraction pattern indexing: N-TREOR09JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 5 2009Angela Altomare Powder pattern indexing can still be a challenge, despite the great recent advances in theoretical approaches, computer speed and experimental devices. More plausible unit cells, belonging to different crystal systems, are frequently found by the indexing programs, and recognition of the correct one may not be trivial. The task is, however, of extreme importance: in case of failure a lot of effort and computing time may be wasted. The classical figures of merit for estimating the unit-cell reliability {i.e.M20 [de Wolff (1968). J. Appl. Cryst.1, 108,113] and FN [Smith & Snyder (1979). J. Appl. Cryst.12, 60,65]} sometimes fail. For this reason, a new figure of merit has been introduced in N-TREOR09, the updated version of the indexing package N-TREOR [Altomare, Giacovazzo, Guagliardi, Moliterni, Rizzi & Werner (2000). J. Appl. Cryst. 33, 1180,1186], combining the information supplied by M20 with additional parameters such as the number of unindexed lines, the degree of overlap in the pattern (the so-called number of statistically independent observations), the symmetry deriving from the automatic evaluation of the extinction group, and the agreement between the calculated and observed profiles. The use of the new parameters requires a dramatic modification of the procedures used worldwide: in the approach presented here, extinction symbol and unit-cell determination are simultaneously estimated. N-TREOR09 benefits also from an improved indexing procedure in the triclinic system and has been integrated into EXPO2009, the updated version of EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 1025,1028]. The application of the new procedure to a large set of test structures is described. [source] Completion of crystal structures from powder data: the use of the coordination polyhedraJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 6 2000Angela Altomare Direct methods applied to powder diffraction data often provide well located heavy atoms and unreliable light-atom positions. The completion of the crystal structure is then not always straightforward and may require a considerable amount of user intervention. The heavy-atom connectivity provided by the trial solution may be used to guess the nature of the coordination polyhedra. A Monte Carlo procedure is described which, in the absence of a well defined structural model, is able to locate the light atoms correctly under the restraints of the experimental heavy-atom connectivity model. The correctness of the final model is assessed by criteria based on the agreement between the whole experimental diffraction pattern and the calculated one. The procedure requires little CPU computing time and has been implemented as a routine of EXPO [Altomare et al. (1999). J. Appl. Cryst.32, 339,340]. The method has proved to be sufficiently robust against the distortion of the coordination polyhedra and has been successfully applied to some test structures. [source] Parallel-beam X-ray diffractometry using X-ray guide tubesJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 2 2000Toyoko Yamanoi A parallel-beam X-ray diffraction geometry using X-ray guide tubes is proposed to eliminate preferred-orientation effects in powder X-ray diffraction (XRD) patterns and for new applications of XRD. A bundle of X-ray guide tubes (polycapillaries) is used to provide an intense quasi-parallel (approximately 0.2° divergence) and large-diameter (approximately 20,mm) beam of X-rays needed for parallel-beam diffractometry. Mica and silicon particles were agitated inside a cylindrical chamber by a steady flow of N2 gas so that they were randomly oriented. The quasi-parallel incident X-ray beam passed through the cloud of floating particles. The diffracted X-rays were detected using a standard 2, diffractometer. The integrated intensities observed agree well with those calculated from the known model of the crystal structure. This result demonstrates that this type of diffractometry is capable of avoiding preferred-orientation effects and of collecting XRD data for moving powder samples. [source] Synthesis, cure kinetics, and thermal properties of the Bis(3-allyl-2-cyanatophenyl)sulphoxide/BMI blendsJOURNAL OF APPLIED POLYMER SCIENCE, Issue 1 2008G. Anuradha Abstract A novel allyl functionalized dicyanate ester resin bearing sulfoxide linkage was synthesized. The monomer was characterized by Fourier Transform Infrared (FT-IR) Spectroscopy, 1H-, and 13C Nuclear Magnetic Resonance (NMR) spectroscopy and elemental analysis. The monomer was blended with bismaleimide (BMI) at various ratios in the absence of catalyst. The cure kinetics of one of the blends was studied using differential scanning calorimetry [nonisothermal] and the kinetic parameters like activation energy (E), pre-exponential factor (A), and the order of the reaction (n) were calculated by Coats-Redfern method and compared with those calculated using the experimental Borchardt-Daniels method. The thermal stability of the cured dicyanate, BMI, and the blends was studied using thermogravimetric analyzer. The initial weight loss temperature of dicyanate ester is above 380°C with char yield of about 54% at 800°C. Thermal degradation of BMI starts above 463°C with the char yield of about 68%. Inclusion of BMI in cyanate ester increases the thermal stability from 419 to 441°C. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 [source] Tetraoxaspiroalkanes for polymerization stress reduction of Silorane resinsJOURNAL OF APPLIED POLYMER SCIENCE, Issue 6 2008Cecil C. Chappelow Abstract This study involved the synthesis and characterization of tetraoxaspiroalkane monomers and evaluated their potential to reduce polymerization stress when formulated in a Silorane resin system. The tetraoxaspiroalkane monomers had two main structural features (a) two different types of core ring structures (a 1,5,7,11-tetraoxaspirocyclic ring or a 2,4,8,10-tetraoxaspirocyclic ring) and (b) four different types of ring substituents (normal alkyl, allyloxyalkyl, trimethylsilylalkyl, or oxabicycloalkyl). The resin formulations contained (a) 20 mol % of a 1,5,7,11- or 2,4,8,10-tetraoxaspiroalkyl monomer; (b) a phenylmethylsilane containing two oxabicycloheptyl groups; (c) a cyclotetrasiloxane containing four oxabicycloheptyl groups; and (d) a photocationic initiator system. Three main aspects were studied (a) the photoreactivity of the formulations using PDSC, (b) photopolymerization stress, and (c) mechanical properties (flexural elastic modulus, ultimate strength, and work of fracture) which were measured using an electromagnetic mechanical testing machine. The main findings were (a) formulations containing 2,4,8,10-tetraoxaspiroalkane monomers had measured net enthalpies greater than those containing 1,5,7,11-tetraoxaspiroalkane monomers, and above those calculated for addition of an inert diluent; (b) all formulations containing tetraoxaspiroalkane monomers exhibited photopolymerization stress values that were 40,99% less than the nonaddition control; (c) the formulation containing a 1,5,7,11-tetraoxaspiroalkane monomer with an oxirane functionality had mechanical properties that were not significantly different from the nonaddition control. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 [source] | ||||||||||||||||||||||||||||||||||||||||||||||