903 resultados para Total-energy calculations


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Silicene, a graphene analogue of silicon, has been generating immense interest due to its potential for applications in miniaturized devices. Unlike planar graphene, silicene prefers a buckled structure. Here we explore the possibility of stabilizing the planar form of silicene by Ni doping using first principles density functional theory based calculations. It is found that planar as well as buckled structure is stable for Ni-doped silicene, but the buckled sheet has slightly lower total energy. The planar silicene sheet has unstable phonon modes. A comparative study of the mechanical properties reveals that the in-plane stiffness of both the pristine and the doped planar silicene is higher compared to that of the buckled silicene. This suggests that planar silicene is mechanically more robust. Electronic structure calculations of the planar and buckled Ni-doped silicene show that the energy bands at the Dirac point transform from linear behavior to parabolic dispersion. Furthermore, we extend our study to Ge and Sn sheets that are also stable and the trends of comparable mechanical stability of the planar and buckled phases remain the same.

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Vernacular dwellings are well-suited climate-responsive designs that adopt local materials and skills to support comfortable indoor environments in response to local climatic conditions. These naturally-ventilated passive dwellings have enabled civilizations to sustain even in extreme climatic conditions. The design and physiological resilience of the inhabitants have coevolved to be attuned to local climatic and environmental conditions. Such adaptations have perplexed modern theories in human thermal-comfort that have evolved in the era of electricity and air-conditioned buildings. Vernacular local building elements like rubble walls and mud roofs are given way to burnt brick walls and reinforced cement concrete tin roofs. Over 60% of Indian population is rural, and implications of such transitions on thermal comfort and energy in buildings are crucial to understand. Types of energy use associated with a buildings life cycle include its embodied energy, operational and maintenance energy, demolition and disposal energy. Embodied Energy (EE) represents total energy consumption for construction of building, i.e., embodied energy of building materials, material transportation energy and building construction energy. Embodied energy of building materials forms major contribution to embodied energy in buildings. Operational energy (OE) in buildings mainly contributed by space conditioning and lighting requirements, depends on the climatic conditions of the region and comfort requirements of the building occupants. Less energy intensive natural materials are used for traditional buildings and the EE of traditional buildings is low. Transition in use of materials causes significant impact on embodied energy of vernacular dwellings. Use of manufactured, energy intensive materials like brick, cement, steel, glass etc. contributes to high embodied energy in these dwellings. This paper studies the increase in EE of the dwelling attributed to change in wall materials. Climatic location significantly influences operational energy in dwellings. Buildings located in regions experiencing extreme climatic conditions would require more operational energy to satisfy the heating and cooling energy demands throughout the year. Traditional buildings adopt passive techniques or non-mechanical methods for space conditioning to overcome the vagaries of extreme climatic variations and hence less operational energy. This study assesses operational energy in traditional dwelling with regard to change in wall material and climatic location. OE in the dwellings has been assessed for hot-dry, warm humid and moderate climatic zones. Choice of thermal comfort models is yet another factor which greatly influences operational energy assessment in buildings. The paper adopts two popular thermal-comfort models, viz., ASHRAE comfort standards and TSI by Sharma and Ali to investigate thermal comfort aspects and impact of these comfort models on OE assessment in traditional dwellings. A naturally ventilated vernacular dwelling in Sugganahalli, a village close to Bangalore (India), set in warm - humid climate is considered for present investigations on impact of transition in building materials, change in climatic location and choice of thermal comfort models on energy in buildings. The study includes a rigorous real time monitoring of the thermal performance of the dwelling. Dynamic simulation models validated by measured data have also been adopted to determine the impact of the transition from vernacular to modern material-configurations. Results of the study and appraisal for appropriate thermal comfort standards for computing operational energy has been presented and discussed in this paper. (c) 2014 K.I. Praseeda. Published by Elsevier Ltd.

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Growing demand for urban built spaces has resulted in unprecedented exponential rise in production and consumption of building materials in construction. Production of materials requires significant energy and contributes to pollution and green house gas (GHG) emissions. Efforts aimed at reducing energy consumption and pollution involved with the production of materials fundamentally requires their quantification. Embodied energy (EE) of building materials comprises the total energy expenditure involved in the material production including all upstream processes such as raw material extraction and transportation. The current paper deals with EE of a few common building materials consumed in bulk in Indian construction industry. These values have been assessed based on actual industrial survey data. Current studies on EE of building materials lack agreement primarily with regard to method of assessment and energy supply assumptions (whether expressed in terms of end use energy or primary energy). The current paper examines the suitability of two basic methods; process analysis and input-output method and identifies process analysis as appropriate for EE assessment in the Indian context. A comparison of EE values of building materials in terms of the two energy supply assumptions has also been carried out to investigate the associated discrepancy. The results revealed significant difference in EE of materials whose production involves significant electrical energy expenditure relative to thermal energy use. (C) 2014 Elsevier B.V. All rights reserved.

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Globally, buildings consume nearly half of the total energy produced, and consequently responsible for a large share of CO2 emissions. A building's life cycle energy (LCE) comprises its embodied energy (EE) and operational energy (OE). The building design, prevalent climatic conditions and occupant behaviour primarily determines its LCE. Thus, for the identification of appropriate emission-reduction strategies, studies into building LCE are crucial. While OE reflects the energy utilized in operating a, EE comprises the initial capital energy involved in its construction (material and burden associated with material consumption in buildings. Assessment of EE and OE in buildings is crucial towards identifying appropriate design and operational strategies for reduction of the building's life cycle energy. This paper discusses EE and OE assessment of a few residential buildings in different climatic locations in India. The study shows that share of OE and EE in LCE greatly depends upon the types of materials used in construction and extent of space conditioning adopted. In some cases EE can exceed life cycle OE. Buildings with reinforced concrete frame and monolithic reinforced concrete walls have very high EE. (C) 2015 Elsevier B.V. All rights reserved.

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Many physical experiments have shown that the domain switching in a ferroelectric material is a complicated evolution process of the domain wall with the variation of stress and electric field. According to this mechanism, the volume fraction of the domain switching is introduced in the constitutive law of ferroelectric ceramic and used to study the nonlinear constitutive behavior of ferroelectric body in this paper. The principle of stationary total energy is put forward in which the basic unknown quantities are the displacement u (i) , electric displacement D (i) and volume fraction rho (I) of the domain switching for the variant I. Mechanical field equation and a new domain switching criterion are obtained from the principle of stationary total energy. The domain switching criterion proposed in this paper is an expansion and development of the energy criterion. On the basis of the domain switching criterion, a set of linear algebraic equations for the volume fraction rho (I) of domain switching is obtained, in which the coefficients of the linear algebraic equations only contain the unknown strain and electric fields. Then a single domain mechanical model is proposed in this paper. The poled ferroelectric specimen is considered as a transversely isotropic single domain. By using the partial experimental results, the hardening relation between the driving force of domain switching and the volume fraction of domain switching can be calibrated. Then the electromechanical response can be calculated on the basis of the calibrated hardening relation. The results involve the electric butterfly shaped curves of axial strain versus axial electric field, the hysteresis loops of electric displacement versus electric filed and the evolution process of the domain switching in the ferroelectric specimens under uniaxial coupled stress and electric field loading. The present theoretic prediction agrees reasonably with the experimental results given by Lynch.

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The interaction effect, i.e., the contribution of each component to the total energy absorption of an axially crushed foam-filled hat section was investigated quantitatively via numerical simulation. The FE results were first verified by experimental work of aluminum foam-filled top-hat and double-hat sections, then the contribution of foam-fillers and that of hat sections to the overall energy absorption were quantitatively obtained, respectively. When foam-filled, increase in energy absorption was found both in hat section component and foam-filler component, whereas the latter contributes predominantly to the interaction effect.

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This thesis has two major parts. The first part of the thesis will describe a high energy cosmic ray detector -- the High Energy Isotope Spectrometer Telescope (HEIST). HEIST is a large area (0.25 m2sr) balloon-borne isotope spectrometer designed to make high-resolution measurements of isotopes in the element range from neon to nickel (10 ≤ Z ≤ 28) at energies of about 2 GeV/nucleon. The instrument consists of a stack of 12 NaI(Tl) scintilla tors, two Cerenkov counters, and two plastic scintillators. Each of the 2-cm thick NaI disks is viewed by six 1.5-inch photomultipliers whose combined outputs measure the energy deposition in that layer. In addition, the six outputs from each disk are compared to determine the position at which incident nuclei traverse each layer to an accuracy of ~2 mm. The Cerenkov counters, which measure particle velocity, are each viewed by twelve 5-inch photomultipliers using light integration boxes.

HEIST-2 determines the mass of individual nuclei by measuring both the change in the Lorentz factor (Δγ) that results from traversing the NaI stack, and the energy loss (ΔΕ) in the stack. Since the total energy of an isotope is given by Ε = γM, the mass M can be determined by M = ΔΕ/Δγ. The instrument is designed to achieve a typical mass resolution of 0.2 amu.

The second part of this thesis presents an experimental measurement of the isotopic composition of the fragments from the breakup of high energy 40Ar and 56Fe nuclei. Cosmic ray composition studies rely heavily on semi-empirical estimates of the cross-sections for the nuclear fragmentation reactions which alter the composition during propagation through the interstellar medium. Experimentally measured yields of isotopes from the fragmentation of 40Ar and 56Fe are compared with calculated yields based on semi-empirical cross-section formulae. There are two sets of measurements. The first set of measurements, made at the Lawrence Berkeley Laboratory Bevalac using a beam of 287 MeV/nucleon 40Ar incident on a CH2 target, achieves excellent mass resolution (σm ≤ 0.2 amu) for isotopes of Mg through K using a Si(Li) detector telescope. The second set of measurements, also made at the Lawrence Berkeley Laboratory Bevalac, using a beam of 583 MeV/nucleon 56FeFe incident on a CH2 target, resolved Cr, Mn, and Fe fragments with a typical mass resolution of ~ 0.25 amu, through the use of the Heavy Isotope Spectrometer Telescope (HIST) which was later carried into space on ISEE-3 in 1978. The general agreement between calculation and experiment is good, but some significant differences are reported here.

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The differential energy spectra of cosmic-ray protons and He nuclei have been measured at energies up to 315 MeV/nucleon using balloon- and satellite-borne instruments. These spectra are presented for solar quiet times for the years 1966 through 1970. The data analysis is verified by extensive accelerator calibrations of the detector systems and by calculations and measurements of the production of secondary protons in the atmosphere.

The spectra of protons and He nuclei in this energy range are dominated by the solar modulation of the local interstellar spectra. The transport equation governing this process includes as parameters the solar-wind velocity, V, and a diffusion coefficient, K(r,R), which is assumed to be a scalar function of heliocentric radius, r, and magnetic rigidity, R. The interstellar spectra, jD, enter as boundary conditions on the solutions to the transport equation. Solutions to the transport equation have been calculated for a broad range of assumed values for K(r,R) and jD and have been compared with the measured spectra.

It is found that the solutions may be characterized in terms of a dimensionless parameter, ψ(r,R) = r V dr'/(K(r',R). The amount of modulation is roughly proportional to ψ. At high energies or far from the Sun, where the modulation is weak, the solution is determined primarily by the value of ψ (and the interstellar spectrum) and is not sensitive to the radial dependence of the diffusion coefficient. At low energies and for small r, where the effects of adiabatic deceleration are found to be large, the spectra are largely determined by the radial dependence of the diffusion coefficient and are not very sensitive to the magnitude of ψ or to the interstellar spectra. This lack of sensitivity to jD implies that the shape of the spectra at Earth cannot be used to determine the interstellar intensities at low energies.

Values of ψ determined from electron data were used to calculate the spectra of protons and He nuclei near Earth. Interstellar spectra of the form jD α (W - 0.25m)-2.65 for both protons and He nuclei were found to yield the best fits to the measured spectra for these values of ψ, where W is the total energy and m is the rest energy. A simple model for the diffusion coefficient was used in which the radial and rigidity dependence are separable and K is independent of radius inside a modulation region which has a boundary at a distance D. Good agreement was found between the measured and calculated spectra for the years 1965 through 1968, using typical boundary distances of 2.7 and 6.1 A.U. The proton spectra observed in 1969 and 1970 were flatter than in previous years. This flattening could be explained in part by an increase in D, but also seemed to require that a noticeable fraction of the observed protons at energies as high at 50 to 100 MeV be attributed to quiet-time solar emission. The turnup in the spectra at low energies observed in all years was also attributed to solar emission. The diffusion coefficient used to fit the 1965 spectra is in reasonable agreement with that determined from the power spectra of the interplanetary magnetic field (Jokipii and Coleman, 1968). We find a factor of roughly 3 increase in ψ from 1965 to 1970, corresponding to the roughly order of magnitude decrease in the proton intensity at 250 MeV. The change in ψ might be attributed to a decrease in the diffusion coefficient, or, if the diffusion coefficient is essentially unchanged over that period (Mathews et al., 1971), might be attributed to an increase in the boundary distance, D.

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Precise measurements of the total reaction cross section for 3He(3He,2p)4He He have been made in the range of center-of-mass energies between 1100 keV and 80 keV. A differentially pumped gas target modified to operate with a limited quantity of the target gas was employed to minimize the uncertainties in the primary energy and energy straggle. Beam integration inside the target gas was carried out by a calorimetric device which measures the total energy spent in a heat sink rather than the total charge in a Faraday cup. Proton energy spectra have been obtained using a counter telescope consisting of a gas proportional counter and a surface barrier detector and angular distributions of these protons have been measured at seven bombarding energies. Cross section factors, S(E), have been calculated from the total cross sections and fitted to a linear function of energy over different ranges of energy. For Ecm < 500 keV

S(Ecm) = S0 + S1 Ecm

where S0 = (5.0 +0.6-0.4) MeV - barns and S1 = (-1.8 ± 0.5) barns.

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Ring seines are lightly constructed purse seines adapted for operation in the traditional sector. Fish production and energy requirement in the ring seine operations, off Cochin, Kerala, India are discussed in this paper, based on data collected during 1997- 1998. The results reflect the Gross Energy Requirement (GER) situation that existed during 1997-1998. Mean catch per ring seiner per year worked out to be 211.9 t of which sardines (Sardinella spp.) constituted 44.3%, followed by Indian mackerel (Rastrelliger kanagurta) 29.7%, carangids 11.4%, penaeid prawns 2.2%, pomfrets 1.1% and miscellaneous fish 11.3%. Total energy inputs into the ring seine operations were estimated to be 1300.8 GJ. Output by way of fish production was determined to be 931.85 GJ. GER is the sum of all non-renewable energy resources consumed in making available a product or service and is a measure of intensity of non-renewable resource use. GER per tonne of fish landed by ring seiners was estimated to be 6.14. Among the operational inputs, kerosene constituted 73.4% of the GER, followed by petrol (12.7%), diesel (6.7%) and lubricating oil (2.4%). Fishing gear contributed 3.8%, engine 0.8% and fishing craft 0.3% of the GER. Energy ratio for ring seining was 0.72 and energy intensity 1.40.

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Targets to cut 2050 CO2 emissions in the steel and aluminium sectors by 50%, whilst demand is expected to double, cannot be met by energy efficiency measures alone, so options that reduce total demand for liquid metal production must also be considered. Such reductions could occur through reduced demand for final goods (for instance by life extension), reduced demand for material use in each product (for instance by lightweight design) or reduced demand for material to make existing products. The last option, improving the yield of manufacturing processes from liquid metal to final product, is attractive in being invisible to the final customer, but has had little attention to date. Accordingly this paper aims to provide an estimate of the potential to make existing products with less liquid metal production. Yield ratios have been measured for five case study products, through a series of detailed factory visits, along each supply chain. The results of these studies, presented on graphs of cumulative energy against yield, demonstrate how the embodied energy in final products may be up to 15 times greater than the energy required to make liquid metal, due to yield losses. A top-down evaluation of the global flows of steel and aluminium showed that 26% of liquid steel and 41% of liquid aluminium produced does not make it into final products, but is diverted as process scrap and recycled. Reducing scrap substitutes production by recycling and could reduce total energy use by 17% and 6% and total CO 2 emissions by 16% and 7% for the steel and aluminium industries respectively, using forming and fabrication energy values from the case studies. The abatement potential of process scrap elimination is similar in magnitude to worldwide implementation of best available standards of energy efficiency and demonstrates how decreasing the recycled content may sometimes result in emission reductions. Evidence from the case studies suggests that whilst most companies are aware of their own yield ratios, few, if any, are fully aware of cumulative losses along their whole supply chain. Addressing yield losses requires this awareness to motivate collaborative approaches to improvement. © 2011 Elsevier B.V. All rights reserved.

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We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

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Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

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Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.