910 resultados para DIGITAL ELEVATION MODEL


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A series of CCSD(T) single-point calculations on MP4(SDQ) geometries and the W1 model chemistry method have been used to calculate ΔH° and ΔG° values for the deprotonation of 17 gas-phase reactions where the experimental values have reported accuracies within 1 kcal/mol. These values have been compared with previous calculations using the G3 and CBS model chemistries and two DFT methods. The most accurate CCSD(T) method uses the aug-cc-pVQZ basis set. Extrapolation of the aug-cc-pVTZ and aug-cc-pVQZ results yields the most accurate agreement with experiment, with a standard deviation of 0.58 kcal/mol for ΔG° and 0.70 kcal/mol for ΔH°. Standard deviations from experiment for ΔG° and ΔH° for the W1 method are 0.95 and 0.83 kcal/mol, respectively. The G3 and CBS-APNO results are competitive with W1 and are much less expensive. Any of the model chemistry methods or the CCSD(T)/aug-cc-pVQZ method can serve as a valuable check on the accuracy of experimental data reported in the National Institutes of Standards and Technology (NIST) database.

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The G2, G3, CBS-QB3, and CBS-APNO model chemistry methods and the B3LYP, B3P86, mPW1PW, and PBE1PBE density functional theory (DFT) methods have been used to calculate ΔH° and ΔG° values for ionic clusters of the ammonium ion complexed with water and ammonia. Results for the clusters NH4+(NH3)n and NH4+(H2O)n, where n = 1−4, are reported in this paper and compared against experimental values. Agreement with the experimental values for ΔH° and ΔG° for formation of NH4+(NH3)n clusters is excellent. Comparison between experiment and theory for formation of the NH4+(H2O)n clusters is quite good considering the uncertainty in the experimental values. The four DFT methods yield excellent agreement with experiment and the model chemistry methods when the aug-cc-pVTZ basis set is used for energetic calculations and the 6-31G* basis set is used for geometries and frequencies. On the basis of these results, we predict that all ions in the lower troposphere will be saturated with at least one complete first hydration shell of water molecules.

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Using path analysis, the present investigation was done to clarify possible causal linkages among general scholastic aptitude, academic achievement in mathematics, self-concept of ability, and performance on a mathematics examination. Subjects were 122 eighth-grade students who completed a mathematics examination as well as a measure of self-concept of ability. Aptitude and achievement measures were obtained from school records. Analysis showed sex differences in prediction of performance on the mathematics examination. For boys, this performance could be predicted from scholastic aptitude and previous achievement in mathematics. For girls, performance only could be predicted from previous achievement in mathematics. These results indicate that the direction, strength, and magnitude of relations among these variables differed for boys and girls, while mean levels of performance did not.

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The PM3 semiempirical quantum-mechanical method was found to systematically describe intermolecular hydrogen bonding in small polar molecules. PM3 shows charge transfer from the donor to acceptor molecules on the order of 0.02-0.06 units of charge when strong hydrogen bonds are formed. The PM3 method is predictive; calculated hydrogen bond energies with an absolute magnitude greater than 2 kcal mol-' suggest that the global minimum is a hydrogen bonded complex; absolute energies less than 2 kcal mol-' imply that other van der Waals complexes are more stable. The geometries of the PM3 hydrogen bonded complexes agree with high-resolution spectroscopic observations, gas electron diffraction data, and high-level ab initio calculations. The main limitations in the PM3 method are the underestimation of hydrogen bond lengths by 0.1-0.2 for some systems and the underestimation of reliable experimental hydrogen bond energies by approximately 1-2 kcal mol-l. The PM3 method predicts that ammonia is a good hydrogen bond acceptor and a poor hydrogen donor when interacting with neutral molecules. Electronegativity differences between F, N, and 0 predict that donor strength follows the order F > 0 > N and acceptor strength follows the order N > 0 > F. In the calculations presented in this article, the PM3 method mirrors these electronegativity differences, predicting the F-H- - -N bond to be the strongest and the N-H- - -F bond the weakest. It appears that the PM3 Hamiltonian is able to model hydrogen bonding because of the reduction of two-center repulsive forces brought about by the parameterization of the Gaussian core-core interactions. The ability of the PM3 method to model intermolecular hydrogen bonding means reasonably accurate quantum-mechanical calculations can be applied to small biologic systems.

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Discusses the cooperative effort between librarians and science faculty at Bucknell University in developing an effective library use education course for incoming undergraduate science and engineering students. Describes course structure and activities, and includes a library instruction bibliography. (five references) (EA)

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The potential for changes in hydraulic conductivity, k, of two model soil-bentonite (SB) backfills subjected to wet-dry cycling was investigated. The backfills were prepared with the same base soil (clean, fine sand) but different bentonite contents (2.7 and 5.6 dry wt %). Saturation (S), volume change, and k of consolidated backfill specimens (effective stress = 24 kPa) were evaluated over three to seven cycles in which the matric suction, Ym, in the drying stage ranged from 50 to 700 kPa. Both backfills exhibited susceptibility to degradation in k caused by wet-dry cycling. Mean values of k for specimens dried at Ym = 50 kPa (S = 30-60 % after drying) remained low after two cycles, but increased by 5- to 300-fold after three or more cycles. Specimens dried at Ym ≥ 150 kPa (S < 30 % after drying) were less resilient and exhibited 500- to 10 000-fold increases in k after three or more cycles. The greater increases in k for these specimens correlated with greater vertical shrinkage upon drying. The findings suggest that increases in hydraulic conductivity due to wet-dry cycling may be a concern for SB vertical barriers located within the zone of a fluctuating groundwater table.

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The objective of this study was to evaluate the chemical compatibility of model soil-bentonite backfills containing multiswellable bentonite (MSB) relative to that of similar backfills containing untreated sodium (Na) bentonite or a commercially available, contaminant resistant bentonite (SW101). Flexible-wall tests were conducted on consolidated backfill specimens (effective stress =34.5 kPa) containing clean sand and 4.5–5.7% bentonite (by dry weight) using tap water and calcium chloride (CaCl2) solutions (10–1,000 mM) as the permeant liquids. Final values of hydraulic conductivity (k) and intrinsic permeability (K) to the CaCl2 solutions were determined after achieving both short-term termination criteria as defined by ASTM D5084 and long-term termination criteria for chemical equilibrium between the influent and effluent. Specimens containing MSB exhibited the smallest increases in k and K upon permeation with a given CaCl2 solution relative to specimens containing untreated Na bentonite or SW101. However, none of the specimens exhibited more than a five-fold increase in k or K, regardless of CaCl2 concentration or bentonite type. Final k values for specimens permeated with a given CaCl2 solution after permeation with tap water were similar to those for specimens of the same backfill permeated with only the CaCl2 solution, indicating that the order of permeation had no significant effect on k. Also, final k values for all specimens were within a factor of two of the k measured after achieving the ASTM D5084 termination criteria. Thus, use of only the ASTM D5084 criteria would have been sufficient to obtain reasonable estimates of long-term hydraulic conductivity for the specimens in this study.

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We present a mechanistic modeling methodology to predict both the percolation threshold and effective conductivity of infiltrated Solid Oxide Fuel Cell (SOFC) electrodes. The model has been developed to mirror each step of the experimental fabrication process. The primary model output is the infiltrated electrode effective conductivity which provides results over a range of infiltrate loadings that are independent of the chosen electronically conducting material. The percolation threshold is utilized as a valuable output data point directly related to the effective conductivity to compare a wide range of input value choices. The predictive capability of the model is demonstrated by favorable comparison to two separate published experimental studies, one using strontium molybdate and one using La0.8Sr0.2FeO3-δ as infiltrate materials. Effective conductivities and percolation thresholds are shown for varied infiltrate particle size, pore size, and porosity with the infiltrate particle size having the largest impact on the results.

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We present a mechanistic modeling methodology to predict both the percolation threshold and effective conductivity of infiltrated Solid Oxide Fuel Cell (SOFC) electrodes. The model has been developed to mirror each step of the experimental fabrication process. The primary model output is the infiltrated electrode effective conductivity which provides results over a range of infiltrate loadings that are independent of the chosen electronically conducting material. The percolation threshold is utilized as a valuable output data point directly related to the effective conductivity to compare a wide range of input value choices. The predictive capability of the model is demonstrated by favorable comparison to two separate published experimental studies, one using strontium molybdate and one using La0.8Sr0.2FeO3-delta as infiltrate materials. Effective conductivities and percolation thresholds are shown for varied infiltrate particle size, pore size, and porosity with the infiltrate particle size having the largest impact on the results. (C) 2013 The Electrochemical Society. All rights reserved.

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Recent developments in vehicle steering systems offer new opportunities to measure the steering torque and reliably estimate the vehicle sideslip and the tire-road friction coefficient. This paper presents an approach to vehicle stabilization that leverages these estimates to define state boundaries that exclude unstable vehicle dynamics and utilizes a model predictive envelope controller to bound the vehicle motion within this stable region of the state space. This approach provides a large operating region accessible by the driver and smooth interventions at the stability boundaries. Experimental results obtained with a steer-by-wire vehicle and a proof of envelope invariance demonstrate the efficacy of the envelope controller in controlling the vehicle at the limits of handling.

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A new liquid-fuel injector was designed for use in the atmospheric-pressure, model gas turbine combustor in Bucknell University’s Combustion Research Laboratory during alternative fuel testing. The current liquid-fuel injector requires a higher-than-desired pressure drop and volumetric flow rate to provide proper atomization of liquid fuels. An air-blast atomizer type of fuel injector was chosen and an experiment utilizing water as the working fluid was performed on a variable-geometry prototype. Visualization of the spray pattern was achieved through photography and the pressure drop was measured as a function of the required operating parameters. Experimental correlations were used to estimate droplet sizes over flow conditions similar to that which would be experienced in the actual combustor. The results of this experiment were used to select the desired geometric parameters for the proposed final injector design and a CAD model was generated. Eventually, the new injector will be fabricated and tested to provide final validation of the design prior to use in the combustion test apparatus.

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The Simulation Automation Framework for Experiments (SAFE) is a project created to raise the level of abstraction in network simulation tools and thereby address issues that undermine credibility. SAFE incorporates best practices in network simulationto automate the experimental process and to guide users in the development of sound scientific studies using the popular ns-3 network simulator. My contributions to the SAFE project: the design of two XML-based languages called NEDL (ns-3 Experiment Description Language) and NSTL (ns-3 Script Templating Language), which facilitate the description of experiments and network simulationmodels, respectively. The languages provide a foundation for the construction of better interfaces between the user and the ns-3 simulator. They also provide input to a mechanism which automates the execution of network simulation experiments. Additionally,this thesis demonstrates that one can develop tools to generate ns-3 scripts in Python or C++ automatically from NSTL model descriptions.

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Compared with bare metal stents (BMS), early generation drug-eluting stents (DES) reduce the risk of revascularisation in patients with ST-elevation myocardial infarction (STEMI) at the expense of an increased risk of very late stent thrombosis (ST). Durable polymer coatings for controlled drug release have been identified as a potential trigger for these late adverse events and this has led to the development of newer generation DES with durable and biodegradable polymer surface coatings with improved biocompatibility. In a recent all-comers trial, biolimus-eluting stents with a biodegradable polymer surface coating were found to reduce the risk of very late ST by 80% compared with sirolimus-eluting stents with durable polymer, which also translated into a lower risk of cardiac death and myocardial infarction (MI) beyond one year.

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Since the development and prognosis of alcohol-induced liver disease (ALD) vary significantly with genetic background, identification of a genetic background-independent noninvasive ALD biomarker would significantly improve screening and diagnosis. This study explored the effect of genetic background on the ALD-associated urinary metabolome using the Ppara-null mouse model on two different backgrounds, C57BL/6 (B6) and 129/SvJ (129S), along with their wild-type counterparts. Reversed-phase gradient UPLC-ESI-QTOF-MS analysis revealed that urinary excretion of a number of metabolites, such as ethylsulfate, 4-hydroxyphenylacetic acid, 4-hydroxyphenylacetic acid sulfate, adipic acid, pimelic acid, xanthurenic acid, and taurine, were background-dependent. Elevation of ethyl-β-d-glucuronide and N-acetylglycine was found to be a common signature of the metabolomic response to alcohol exposure in wild-type as well as in Ppara-null mice of both strains. However, increased excretion of indole-3-lactic acid and phenyllactic acid was found to be a conserved feature exclusively associated with the alcohol-treated Ppara-null mouse on both backgrounds that develop liver pathologies similar to the early stages of human ALD. These markers reflected the biochemical events associated with early stages of ALD pathogenesis. The results suggest that indole-3-lactic acid and phenyllactic acid are potential candidates for conserved and pathology-specific high-throughput noninvasive biomarkers for early stages of ALD.