18 resultados para DFT calculation

em Deakin Research Online - Australia


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Two quinoline derivatives, 8-aminoquinoline (8-AQ) and 8-nitroquinoline (8-NQ), have been used as inhibitors to examine their corrosion protection effect on AA5052 aluminium alloy in 3% NaCl solution. The weight-loss and electrochemical measurement have indicated that 8-AQ and 8-NQ play as anodic inhibitor to retard the anodic electrochemical process. SEM/EDS analysis clearly shows that 8-AQ and 8-NQ form a protective film on the AA5052 alloy surface. Density functional theory (DFT) calculation confirmed the formation of strong hybridization between the p-orbital of reactive sites in the inhibitor molecules and the sp-orbital of the Al atom. 8-aminoquinoline and 8-nitroquinoline may be useful as effective corrosion inhibitors for aluminium alloys.

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The aim of the present study was to determine the influence of pedal rate on the precision and quantification of the accumulated oxygen deficit (AOD). Eight trained male triathletes completed a lactate threshold test, VO2 peak test, 10 x 3 min submaximal exercise bouts and a high-intensity exercise bout, all performed at 80 and 120 rev/min. For both pedal rates the intensities for the sub-maximal and high-intensity tests were relative to the lactate threshold and VO2 peak work rates. The VO2-power regressions were calculated using 5 intensities from above the lactate threshold combined with a y intercept value with VO2 measured after 3 min of exercise. For the 120 compared to the 80 rev/min tests, the lactate threshold work rate (255±13 versus 276±47 Watts) (p<0.01) and VO2 peak work rate (352±17 versus 382±20, Watts) (p<0.05) were lower at 120 rev/m. Conversely, the VO2 peak and the VO2 measured during the exhaustive exercise were the same for both pedal rates (p>0.05). Using linear regression modelling the slope of the VO2-power regression (0.0112 versus 0.010 L/Watt) (p<0.01), the estimated total energy demand (ETED) (5.13±0.75 versus 4.89±0.88 L/min) and the AOD (4.27±0.94 versus 3.66±1.25 L) (p<0.05) were greater at 120 rev/m. However, the 95% confidence interval for the ETED and the standard error of the predicted value were the same for both pedal rates (p>0.05). Our results demonstrate that pedal rate effects the size but not the precision of the calculated AOD and should therefore be considered when developing an AOD protocol.

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Differential optical flow methods are widely used within the computer vision community. They are classified as being either local, as in the Lucas-Kanade method, or global, as in the Horn-Schunck technique. As the physical dynamics of an object is inherently coupled into the behavior of its image in the video stream, in this paper, we use such dynamic parameter information in calculating optical flow when tracking a moving object using a video stream. Indeed, we use a modified error function in the minimization that contains physical parameter information. Further, the refined estimates of optical flow is used for better estimation of the physical parameters of the object in the simultaneous estimation of optical flow and object state(SEOS).

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A feasibility study for handling the partial recrystallisation in multi-pass hot deformation where the heterogeneity of microstructure of deformed austenite is inherently accompanied is presented. The proposed model is based on modification of the conventional model in which the microstructure of deformed austenite at each pass is simply taken as being homogeneous during the multi-pass deformation. The usefulness of the modified model has been demonstrated by applying it to a four-pass oval–round (or round–oval) rod rolling sequence. The recrystallised fraction, austenite grain size (AGS) and mean flow stress at each pass computed from the modified model has been compared with those from the conventional model. The result showed that the recrystallisation behaviour and evolution of AGS at a given pass were dependent on the modelling method of the partial recrystallisation in the multi-pass rolling for the case studied. As the rolling speed increased, the difference between the mean flow stresses calculated by the conventional model and the proposed model was gradually larger in accordance with the contribution of partial recrystallisation.

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There is an apparent gap between the LCA or other assessment's outcomes and its effective application in the decision making process. It is needed to provide to the decision makers a simple, less human interfered mechanism that integrates all the key criteria (environmental, economic, technical and safety etc.). The proposed index: Interlink Decision Making Index (IDMI) has all these features: simple, interlink (all criteria) and automatically and quantified influence of critical criteria (ie. no human weighting needed) and is able to assist the multi-criteria decision making for sustainability based on the outcomes of specific assessments (eg. LCA, BIA etc.). The index represents a pure numerical value and does not necessarily have any physical meanings, but it reflects the total merits of a particular option once the normal decision making criteria and (up to two) critical criteria (Ce) have been chosen. Then, without arbitrarily weighting process, the comparison and selection of the best possible option, ie. decision can be made based on the derived IDMI results. Two hypothetical examples are presented in the part 2 of the paper to demonstrate the application of the IDMI concept and it's differences with the traditional "tabular method" in the decision making process.

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The ability to calculate drug dosages correctly is an essential skill for registered nurses to possess. Performing drug calculations accurately is not a skill that new graduates have the luxury of developing over time. Drug errors are in many instances directly related to either the administration of an incorrect dose or incorrect infusion rate (Gladstone, 1995) caused by calculation errors. A strategy for implementing drug calculation skills into our new under graduate nursing curriculum was initiated to assist students in developing proficiency in drug calculations. The aim of this program is to promote the development of calculation skills in undergraduate nursing students, rather than simply assessing their skills.


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A commonly employed method of corrosion rate measurement is to determine the electrochemical impedance of the corroding material. One technique for estimating the impedance is the noise impedance calculation. While it has been shown to yield useful results, there are a number of problems that require attention. This paper identifies some of those problems-specifically, those of detrending and resolution-and provides a solution that allows continuous, time-varying noise resistance and noise impedance calculations to be performed with known time, frequency, and magnitude resolutions. Applications to synthetic and experimental data are included as illustrations

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A new approach is presented for calculating the parent orientation from sets of variants of orientations produced by phase transformation. The parent austenite orientation is determined using the orientations of bainite variants that transformed from a single parent austenite grain. In this approach, the five known orientation relationships are used to back transform each observed bainite variant to all their potential face-centered-cubic (f.c.c.) parent orientations. A set of potential f.c.c. orientations has one representative from each bainite variant, and each set is assembled on the basis of minimum mutual misorientation. The set of back-transformed orientations with the minimum summation of mutual misorientation angle (SMMA) is selected as the most probable parent (austenite) orientation. The availability of multiple sets permits a confidence index to be calculated from the best and next best fits to a parent orientation. The results show good agreement between the measured parent austenite orientation and the calculated parent orientation having minimum SMMA.