931 resultados para Exchange energy functional
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"Date Declassified: September 23, 1955."
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"January 1965."
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"Contract No. AT(49-1)-621."
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"U.S. Atomic Energy Commission Contract AT(29-1)-1106."
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"CONF-7906157."
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The Industrial Material Exchange Service (IMES) program is a free service designed to provide a mechanism for recycling and reusing unwanted materials. The exchange program maintains and distributes listings of materials both wanted and available provided by our participants. Through IMES, waste generators can be matched with waste users. Any material, either non-hazardous or hazardous that is available from one business yet has potential reuse by another, can be a part of the exchange. IMES functions as an information clearinghouse for industrial by-products, surplus materials, waste and other forms of unwanted industrial materials. The goal of the IMES program is to conserve energy, resources and landfill space by helping find alternatives to disposal of what might be a valuable material.
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"April 20, 2006."
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Description based on: 1980.
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Mode of access: Internet.
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Thesis (Ph.D.)--University of Washington, 2016-06
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We discuss the partial regularity of minimizers of energy functionals such as (1)/(p)integral(Omega)[sigma(u)dA(p) + (1)/(2)delu(2p)]dx, where u is a map from a domain Omega is an element of R-n into the m-dimensional unit sphere of Rm+1 and A is a differential one-form in Omega.
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Australia is unique in terms of its geography, population distribution, and energy sources. It has an abundance of fossil fuel in the form of coal, natural gas, coal seam methane (CSM), oil, and a variety renewable energy sources that are under development. Unfortunately, most of the natural gas is located so far away from the main centres of population that it is more economic to ship the energy as LNG to neighboring countries. Electricity generation is the largest consumer of energy in Australia and accounts for around 50% of greenhouse gas emissions as 84% of electricity is produced from coal. Unless these emissions are curbed, there is a risk of increasing temperatures throughout the country and associated climatic instability. To address this, research is underway to develop coal gasification and processes for the capture and sequestration Of CO2. Alternative transport fuels such as biodiesel are being introduced to help reduce emissions from vehicles. The future role of hydrogen is being addressed in a national study commissioned this year by the federal government. Work at the University of Queensland is also addressing full-cycle analysis of hydrogen production, transport, storage, and utilization for both stationary and transport applications. There is a modest but growing amount of university research in fuel cells in Australia, and an increasing interest from industry. Ceramic Fuel Cells Ltd. (CFCL) has a leading position in planar solid oxide fuel cells (SOFCs) technology, which is being developed for a variety of applications, and next year Perth in Western Australia is hosting a trial of buses powered by proton-exchange fuel cells. (C) 2004 Elsevier B.V. All rights reserved.
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A new approach based on the nonlocal density functional theory to determine pore size distribution (PSD) of activated carbons and energetic heterogeneity of the pore wall is proposed. The energetic heterogeneity is modeled with an energy distribution function (EDF), describing the distribution of solid-fluid potential well depth (this distribution is a Dirac delta function for an energetic homogeneous surface). The approach allows simultaneous determining of the PSD (assuming slit shape) and EDF from nitrogen or argon isotherms at their respective boiling points by using a set of local isotherms calculated for a range of pore widths and solid-fluid potential well depths. It is found that the structure of the pore wall surface significantly differs from that of graphitized carbon black. This could be attributed to defects in the crystalline structure of the surface, active oxide centers, finite size of the pore walls (in either wall thickness or pore length), and so forth. Those factors depend on the precursor and the process of carbonization and activation and hence provide a fingerprint for each adsorbent. The approach allows very accurate correlation of the experimental adsorption isotherm and leads to PSDs that are simpler and more realistic than those obtained with the original nonlocal density functional theory.
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We present a new version of non-local density functional theory (NL-DFT) adapted to description of vapor adsorption isotherms on amorphous materials like non-porous silica. The novel feature of this approach is that it accounts for the roughness of adsorbent surface. The solid–fluid interaction is described in the same framework as in the case of fluid–fluid interactions, using the Weeks–Chandler–Andersen (WCA) scheme and the Carnahan–Starling (CS) equation for attractive and repulsive parts of the Helmholtz free energy, respectively. Application to nitrogen and argon adsorption isotherms on non-porous silica LiChrospher Si-1000 at their boiling points, recently published by Jaroniec and co-workers, has shown an excellent correlative ability of our approach over the complete range of pressures, which suggests that the surface roughness is mostly the reason for the observed behavior of adsorption isotherms. From the analysis of these data, we found that in the case of nitrogen adsorption short-range interactions between oxygen atoms on the silica surface and quadrupole of nitrogen molecules play an important role. The approach presented in this paper may be further used in quantitative analysis of adsorption and desorption isotherms in cylindrical pores such as MCM-41 and carbon nanotubes.
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Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H-2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H-2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.