132 resultados para Potential energy surfaces
Resumo:
The ability of metals to store or trap considerable amounts of energy, and thus exist in a non-equilibrium or metastable state, is very well known in metallurgy; however, such behaviour, which is intimately connected with the defect character of metals, has been largely ignored in noble metal surface electrochemistry. Techniques for generating unusually high energy surface states for gold, and the unusual voltammetric responses of such states, are outlined. The surprisingly high (and complex) electrocatalytic activity of gold in aqueous media is attributed to the presence of a range of such non-equilibrium states as the vital entities at active sites on conventional gold surfaces. The possible relevance of these ideas to account for the remarkable catalytic activity of oxide-supported gold microparticles is briefly outlined.
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Both [C4CO]−· and [C2COC2]−· are formed in the ion source of a VG ZAB 2HF mass spectrometer by the respective processes HO− + Me3Si–CC–CC–CO–CMe3 → [C4CO]−· + Me3SiOH + Me3C·, and Me3Si–CC–CO–CC–SiMe3 + SF6 + e → [C2COC2]−· + 2Me3SiF + SF4. The second synthetic pathway involves a double desilylation reaction similar to that first reported by Squires. The two radical anion isomers produce different and characteristic charge reversal spectra upon collisional activation. In contrast, following collision induced charge stripping, both radical anions produce neutral C4CO as evidenced by the identical neutralisation reionisation (−NR+) spectra. The exclusive rearrangement of C213COC2 to C413CO indicates that 12C–O bond formation is not involved in the reaction. Ab initio calculations (at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G∗ level of theory) have been used to investigate the reaction coordinates on the potential surfaces for both singlet and triplet rearrangements of neutral C2COC2. Singlet C2COC2 is less stable than singlet C4CO by 78.8 kcal mol−1 and requires only 8.5 kcal mol−1 of additional energy to effect conversion to C4CO by a rearrangement sequence involving three C–C ring opening/cyclisation steps.
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Microscopic surface diffusivity theory based on atomic ionization energy concept is developed to explain the variations of the atomic and displacement polarizations with respect to the surface diffusion activation energy of adatoms in the process of self-assembly of quantum dots on plasma-exposed surfaces. These polarizations are derived classically, while the atomic polarization is quantized to obtain the microscopic atomic polarizability. The surface diffusivity equation is derived as a function of the ionization energy. The results of this work can be used to fine-tune the delivery rates of different adatoms onto nanostructure growth surfaces and optimize the low-temperature plasma based nanoscale synthesis processes.
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This was a comparative study of the possibility of a net zero energy house in Queensland, Australia. It examines the actual energy use and thermal comfort conditions of an occupied Brisbane home and compares performance with the 10 star scale rating scheme for Australian residential buildings. An adaptive comfort psychometric chart was developed for this analysis. The house's capacity for the use of the natural ventilation was studied by CFD modelling. This study showed that the house succeeded in achieving the definition of net zero energy on an annual and monthly basis for lighting, cooking and space heating / cooling and for 70% of days for lighting, hot water and cooking services.
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Given the shift toward energy efficient vehicles (EEVs) in recent years, it is important that the effects of this transition are properly examined. This paper investigates some of these effects by analyzing annual kilometers traveled (AKT) of private vehicle owners in Stockholm in 2008. The difference in emissions associated with EEV adoption is estimated, along with the effect of a congestion-pricing exemption for EEVs on vehicle usage. Propensity score matching is used to compare AKT rates of different vehicle owner groups based on the treatments of: EEV ownership and commuting across the cordon, controlling for confounding factors such as demographics. Through this procedure, rebound effects are identified, with some EEV owners found to have driven up to 12.2% further than non-EEV owners. Although some of these differences could be attributed to the congestion-pricing exemption, the results were not statistically significant. Overall, taking into account lifecycle emissions of each fuel type, average EEV emissions were 50.5% less than average non-EEV emissions, with this reduction in emissions offset by 2.0% due to rebound effects. Although it is important for policy-makers to consider the potential for unexpected negative effects in similar transitions, the overall benefit of greatly reduced emissions appears to outweigh any rebound effects present in this case study.
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Australia’s current pattern of residential development is resulting in urban sprawl and highlights the necessity for development to be more sustainable to avoid unnecessary demand on natural resources and to prevent environmental degradation and to safeguard the environment for future generations. This report summarises the results from a series of cases studies that examined the link between sub-divisional layout and dwelling energy efficiency, the possibility for a lot-rating tool and the potential for on site electricity generation.
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Worldwide, the current pattern of urban development is unsustainable and metropolitan planning and development strategies deliver poor environmental outcomes in relation to energy production. As a result, an increasing number of governments and private sector development companies are initiating projects that aim to deliver enhanced environmental outcomes rather than a ‘business as usual’ approach. This paper will summarise the findings from a study that explored the link between building orientation and energy efficiencies in sub-tropical and tropical climates. The study used a new thermal modelling software tool developed by CSIRO that responds more accurately to residential heating and cooling energy performance in those climate zones. This software tool responds to industry criticisms regarding cold climate modelling systems that do not make sufficient allowance for natural ventilation. The study examined a range of low, medium and high-density dwelling types and investigated the impact of orientation, insulation, ventilation and shading devices on energy efficiencies. This paper will examine the findings from the medium and high-density case study developments as these are relevant to residential developments in many South East Asian countries, such as Singapore, Hong Kong and Malaysia. Finally, the paper will explore the potential benefits that medium and high-density residential developments have in the development of ‘solar cities’ and ‘solar suburbs’.
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Energy efficient lubricants are becoming increasingly popular. This is due to a global increase in environmental awareness combined with the potential of reducing operating costs. A new test method of evaluating the energy efficiency of gear oils has been described in this report. The method involves measuring the power required by an FZG test rig to run while using a particular test lubricant. For each oil that was being evaluated, the rig was run for 10 minutes at a load stage of 10. Six extreme pressure (EP) industrial gear oils of mineral base were tested. The difference in power requirements between the best and the worst performing oils was 2.77 and 3.24 kW, respectively. This equates to a 14.6% reduction in power, a significant amount if considered in relation to a high powered industrial machine. The oils of superior performance were noticed to run at reduced temperatures. They were also more expensive than the other products of lesser performance.
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We conduct the detailed numerical investigation of a nanomanipulation and nanofabrication technique—thermal tweezers with dynamic evolution of surface temperature, caused by absorption of interfering laser pulses in a thin metalfilm or any other absorbing surface. This technique uses random Brownian forces in the presence of strong temperature modulation (surfacethermophoresis) for effective manipulation of particles/adatoms with nanoscale resolution. Substantial redistribution of particles on the surface is shown to occur with the typical size of the obtained pattern elements of ∼100 nm, which is significantly smaller than the wavelength of the incident pulses used (532 nm). It is also demonstrated that thermal tweezers based on surfacethermophoresis of particles/adatoms are much more effective in achieving permanent high maximum-to-minimum concentration ratios than bulk thermophoresis, which is explained by the interaction of diffusing particles with the periodic lattice potential on the surface. Typically required pulse regimes including pulse lengths and energies are also determined. The approach is applicable for reproducing any holographically achievable surfacepatterns, and can thus be used for engineering properties of surfaces including nanopatterning and design of surface metamaterials.
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The biomechanical or biophysical principles can be applied to study biological structures in their modern or fossil form. Bone is an important tissue in paleontological studies as it is a commonly preserved element in most fossil vertebrates, and can often allow its microstructures such as lacuna and canaliculi to be studied in detail. In this context, the principles of Fluid Mechanics and Scaling Laws have been previously applied to enhance the understanding of bone microarchitecture and their implications for the evolution of hydraulic structures to transport fluid. It has been shown that the microstructure of bone has evolved to maintain efficient transport between the nutrient supply and cells, the living components of the tissue. Application of the principle of minimal expenditure of energy to this analysis shows that the path distance comprising five or six lamellar regions represents an effective limit for fluid and solute transport between the nutrient supply and cells; beyond this threshold, hydraulic resistance in the network increases and additional energy expenditure is necessary for further transportation. This suggests an optimization of the size of bone’s building blocks (such as osteon or trabecular thickness) to meet the metabolic demand concomitant to minimal expenditure of energy. This biomechanical aspect of bone microstructure is corroborated from the ratio of osteon to Haversian canal diameters and scaling constants of several mammals considered in this study. This aspect of vertebrate bone microstructure and physiology may provide a basis of understanding of the form and function relationship in both extinct and extant taxa.
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An investigation has been made of the interactions between silicone oil and various solid substrates immersed in aqueous solutions. Measurements were made using an atomic force microscope (AFM) using the colloid-probe method. The silicone oil drop is simulated by coating a small silica sphere with the oil, and measuring the force as this coated sphere is brought close to contact with a flat solid surface. It is found that the silicone oil surface is negatively charged, which causes a double-layer repulsion between the oil drop and another negatively charged surface such as mica. With hydrophilic solids, this repulsion is strong enough to prevent attachment of the drop to the solid. However, with hydrophobic surfaces there is an additional attractive force which overcomes the double-layer repulsion, and the silicone oil drop attaches to the solid. A "ramp" force appears in some, but not all, of the data sets. There is circumstantial evidence that this force results from compression of the silicone oil film coated on the glass sphere.
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Objective: Walking is commonly recommended to help with weight management. We measured total energy expenditure (TEE) and its components to quantify the impact of increasing exercise-induced energy expenditure (ExEE) on other components of TEE. Methods: Thirteen obese women underwent an 8-week walking group intervention. TEE was quantified using doubly labeled water, ExEE was quantified using heart rate monitors, daily movement was assessed by accelerometry and resting metabolic rate was measured using indirect calorimetry. Results: Four of the 13 participants achieved the target of 1500 kcal wk−1 of ExEE and all achieved 1000 kcal wk−1. The average ExEE achieved by the group across the 8 weeks was 1434 ± 237 kcal wk−1. Vigorous physical activity, as assessed by accelerometry, increased during the intervention by an average of 30 min per day. Non-exercise activity thermogenesis (NEAT) decreased, on average, by 175 kcal d−1 (−22%) from baseline to the intervention and baseline fitness was correlated with change in NEAT. Conclusions: Potential alterations in non-exercise activity should be considered when exercise is prescribed. The provision of appropriate education on how to self-monitor daily activity levels may improve intervention outcomes in groups who are new to exercise. Practice implications: Strategies to sustain incidental and light physical activity should be offered to help empower individuals as they develop and maintain healthy and long-lasting lifestyle habits.
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The modal strain energy method, which depends on the vibration characteristics of the structure, has been reasonably successful in identifying and localising damage in the structure. However, existing strain energy methods require the first few modes to be measured to provide meaningful damage detection. Use of individual modes with existing strain energy methods may indicate false alarms or may not detect the damage at or near the nodal points. This paper proposes a new modal strain energy based damage index which can detect and localize the damage using any one of the modes measured and illustrates its application for beam structures. It becomes evident that the proposed strain energy based damage index also has potential for damage quantification.