A lattice-Monte Carlo approach was developed to simulate ferroelectric domain behavior. The model utilizes a Hamiltonian for the total energy that includes electrostatic terms (involving dipole-dipole interactions, local polarization gradients, and applied electric field), and elastic strain energy. The contributions of these energy components to the domain structure and to the overall applied field response of the system were examined. In general, the model exhibited domain structure characteristics consistent with those observed in a tetragonally distorted ferroelectric. Good qualitative agreement between the appearance of simulated electrical hysteresis loops and those characteristic of real ferroelectric materials was found.

Refrigerator energy use is a dominant component of total energy use for many low-income households. Poorly operating or inefficient refrigerators can place an unnecessary financial burden on those households or the public agencies that pay their electricity bills, such as housing authorities. This paper presents an analytic tool that is low cost and easy to use. The procedure can be implemented with minimal staff training. The tool enables housing providers or weatherization agencies to identify poorly operating or high use refrigerators and target them for replacement or repair. The use of the procedure is illustrated, and its value for participants in a bulk refrigerator purchase and replacement program is discussed.

Disilaoxacyclopentanes have proven to be excellent precursors to sol-gel type materials. These materials have shown promise as precursors for encapsulation and microelectronics applications. The polymers are highly crosslinked and are structurally similar to traditional sol-gels, but unlike typical sol-gels they are prepared without the use of solvents and water, they have low VOC's and show little shrinkage during processing.

Interfaces play an important role in determining the effect of electric fields on the mechanism of the formation spinel by solid-state reaction. The reaction occurs by the movement of phase boundaries but the rate of this movement can be affected by grain boundaries in the reactants or in the reaction product. Only by understanding these relationships will it be possible to engineer their behavior. As a particular example of such a study, MgIn{sub 2}O{sub 4} can be formed by the reaction between single-crystal MgO substrate and a thin film of In{sub 2}O{sub 3} with or without an applied electric field. High-resolution backscattered electron (BSE) imaging and electron backscattered diffraction (EBSD) in a scanning electron microscope (SEM) has been used to obtain complementary chemical and crystallographic information.

There has been an increasing amount of interest in silsesquioxanes and polysilsesquioxanes. They have been used as models for silica surfaces and have been shown to have great potential for several industrial applications. Typical synthesis of polysilsesquioxanes involves the hydrolysis of organotricholorosilanes and/or organotrialkoxysilanes in the presence of acid or base catalysts, usually in the presence of organic solvents.

The authors report on Shubnikov-de Haas (SdH) and de Haas-van Alphen (dHvA) results for the highly two-dimensional (2D) organic superconductors {kappa}-(ET){sub 2}I{sub 3} ({Tc} = 3.5 K) and {beta}{double_prime}-(ET){sub 2}SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3} ({Tc} = 4.4 K). The SdH oscillations of both materials show an apparent deviation from the well-understood 2D dHvA signal at low temperatures and high magnetic fields. For {kappa}-(ET){sub 2}I{sub 3}, the mechanism leading to this behavior still needs to be clarified. For {beta}{double_prime}-(ET){sub 2}SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3}, an anomalous steady background part of the magnetoresistance seems to account for the observed discrepancies.

In a previous study of tangent site chains near a surface, the inhomogeneous density profiles were found through Density Functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to qualitatively differ from those of atomic systems, although certain similarities are seen at high densities.

It is convenient to consider 2 broad categories of climate-related modeling studies for which it is necessary to specify some kind of lower boundary conditions. The first of these categories is the use of general circulation or weather forecasting models, perhaps modified to carry out climate simulations. In these models, one normally has to specify something about the albedo of the surface to get the radiation balance right, the surface roughness to get the momentum exchange right, and the surface moisture availability to get the surface heat and water vapor fluxes right. Correctly specifying the surface moisture availability can be a major problem and may involve a sophisticated land surface parameterization scheme to take into account plant and soil characteristics. It is reasonable to expect that misrepresenting the water vapor flux by 10--20% on average over continental scales could lead to significant errors in simulated precipitation, temperatures, and circulation patterns. The Atmospheric Radiation Measurement (ARM) Program is focused, however, on clouds and radiation; and it has chosen Cloud and Radiation Testbeds (CART) as the principal tool with which to carry out its work. In this context, what the authors are concerned about for the lower boundary conditions is somewhat different. …

The U.S. Department of Energy's Rebuild America is partnering with public and private housing organizations throughout the nation to make building improvements and provide solutions to housing needs while saving energy and reducing utility costs. This paper describes the partnership development, technical assistance, and other types of support Rebuild America offers that excites housing organizations to form Rebuild America partnerships. Successful partnerships are highlighted that demonstrate the wide-range of projects Rebuild America partners are performing, with a detailed description of four notable case studies.

Models are presented of sodium tellurite glasses in the composition range (Na{sub 2}0){sub x}-(TeO{sub 2}){sub 1{minus}x}. 0.1 < x < 0.3. The models combine self-consistently data from three different and complementary sources: sodium-23 nuclear magnetic resonance (NMR), neutron diffraction, and x-ray diffraction. The models were generated using the Reverse Monte Carlo algorithm, modified to include NMR data in addition to diffraction data. The presence in the models of all five tellurite polyhedra consistent with the Te{sup +4} oxidation state were found to be necessary to achieve agreement with the data. The distribution of polyhedra among these types varied from a predominance of highly bridged species at low sodium content, to polyhedra with one or zero bridging oxygen at high sodium content. The models indicate that the sodium cations themselves form sodium oxide clusters particularly at the x = 0.2 composition.

Since the 1997 Atmospheric Radiation Measurement (ARM) Science Team Meeting, the North Slope of Alaska and Adjacent Arctic Ocean (NSA/AAO) Cloud and Radiation Testbed (CART) site has come into being. Much has happened even since the 1998 Science Team Meeting at which this paper was presented. To maximize its usefulness, this paper has been updated to include developments through July 1998.

Measurements at the central facility of the Southern Great Plains (SGP) Cloud and Radiation Testbed (CART) are intended to verify, improve, and develop parameterizations in radiative flux models that are subsequently used in General Circulation Models (GCMs). The reliability of this approach depends upon the representativeness of the local measurements at the central facility for the site as a whole or on how these measurements can be interpreted so as to accurately represent increasingly large scales. The variation of surface energy budget terms over the SGP CART site is extremely large. Surface layer measurements of the sensible heat flux (H) often vary by a factor of 2 or more at the CART site (Coulter et al. 1996). The Planetary Boundary Layer (PBL) effectively integrates the local inputs across large scales; because the mixed layer height (h) is principally driven by H, it can, in principal, be used for estimates of surface heat flux over scales on the order of tens of kilometers. By combining measurements of h from radiosondes or radar wind profiles with a one-dimensional model of mixed layer height, they are investigating the ability of diagnosing large-scale heat fluxes. The authors have developed a procedure using the model …

Mercury stabilization and solidification is a significant challenge for conventional stabilization technologies. This is because of the stringent regulatory limits on leaching of its stabilized products. In a conventional cement stabilization process, Hg is converted at high pH to its hydroxide, which is not a very insoluble compound; hence the preferred route for Hg sulfidation to convert it into insoluble cinnabar (HgS). Unfortunately, efficient formation of this compound is pH-dependent. At a high pH, one obtains a more soluble Hg sulfate, in a very low pH range, insufficient immobilization occurs because of the escape of hydrogen sulfide, while efficient formation of HgS occurs only in a moderately acidic region. Thus, the pH range of 4 to 8 is where stabilization with Chemically Bonded Phosphate Ceramics (CBPC) is carried out. This paper discusses the authors experience on bench-scale stabilization of various US Department of Energy (DOE) waste streams containing Hg in the CBPC process. This process was developed to treat DOE's mixed waste streams. It is a room-temperature-setting process based on an acid-base reaction between magnesium oxide and monopotassium phosphate solution that forms a dense ceramic within hours. For Hg stabilization, addition of a small amount (< 1 wt.%) of Na{sub …

The in vitro volubility of airborne uranium dusts collected at a former uranium processing facility now undergoing safe shutdown, decontamination and dismantling was evaluated by immersing air filters from high volume samplers in simulated lung fluid and measuring the {sup 238}U in sequential dissolution fractions using specific radiochemical analysis for uranium. X rays and photons from the decay of uranium and thorium remaining on the filter after each dissolution period were also directly measured using a planar germanium detector as a means for rapidly evaluating the volubility of the uranium bearing dusts. Results of these analyses demonstrate that two -distinct types of uranium bearing dusts were collected on the filters depending upon the location of the air samplers. The first material exhibited a dissolution half-time much less than one day and was most likely UO{sub 3}. The dissolution rate of the second material, which was most likely U{sub 3}O{sub 8}, exhibited two components. Approximately one-third of this material dissolved with a halftime much less than one day. The remaining two-thirds of the material dissolved with half times between 230 {+-} 16 d and 1350 {+-} 202 d. The dissolution rates for uranium determined by radiochemical analysis and by gamma spectrometry …

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The Solvay process utilizes two alkalis in sequential order to convert CO{sub 2} to sodium carbonate for commercial use. The ability to transform CO{sub 2} into sodium carbonate cost-effectively would be a breakthrough in CO{sub 2} sequestration by providing benign long-term storage of CO{sub 2}. However, the Solvay process was not designed for CO{sub 2} sequestration and is not practical for use in the sequestration of CO{sub 2} from fossil fuel power plants. This paper investigates methods to modify the process in order to make it effective for the control of power plant CO{sub 2} emissions. The new modified process, called the Dual Alkali Approach, attempts to replace either or both bases, ammonia and lime, in the Solvay process with other compounds to make CO{sub 2} capture and separation efficient. Ammonia was replaced with different amines in aqueous solutions of salts and it was found that bicarbonate precipitation did occur. A method to regenerate the amine in the second step has not been implemented. However, the second step in Solvay Process has been implemented without using lime, namely, ammonia has been regenerated from an ammonium chloride solution using activated carbon. The HCl adsorbed in the activated carbon was removed by …

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The Overture framework is an object-oriented environment for solving partial differential equations on over-lapping grids. We describe some of the tools in Overture that can be used to generate grids and solve partial differential equations (PDEs). Overture contains a collection of C++ classes that can be used to write PDE solvers either at a high level or at a lower level for efficiency. There are also a number of tools provided with Overture that can be used with no programming effort. These tools include capabilities to: repair computer-aided-design (CAD) geometries and build global surface triangulations; generate surface and volume grids with hyperbolic grid generation; generate composite overlapping grids; generate hybrid (unstructured) grids; and solve particular PDEs such as the incompressible and compressible Navier-Stokes equations.

We report the development of a method for quantitative, in situ nanoindentation in an electron microscope and its application to study the onset of deformation during the nanoindentation of aluminum films. The load-displacement curve developed during in situ nanoindentation shows the characteristic ''staircase'' instability at the onset of plastic deformation. The instability corresponds to the first appearance of dislocations in previously defect-free grains, and occurs at a force near that measured in conventional nanoindentation experiments on similarly oriented Al grains. Plastic deformation proceeds through the formation and propagation of prismatic loops punched into the material, and half-loops that emanate from the sample surface. This new experimental technique permits the direct observation of the microstructural mechanisms that operate at the onset of deformation.

One way to reduce the computational cost of electronic structure calculations is to employ auxiliary basis expansions to approximate 4 center integrals in terms of 2 and 3-center integrals, usually using the variationally optimum Coulomb metric to determine the expansion coefficients. However the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules, and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. This means it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.

A colloquium was convened in Longboat Key, Florida, in October 2002, by the American Academy of Microbiology to discuss the role of genomic techniques in microbiology research. Research professionals from both academia and industry met to discuss the current state of knowledge in microbial genomics. Unanswered questions that should drive future studies, technical challenges for applying genomics in microbial systems, and infrastructure and educational needs were discussed. Particular attention was focused on the great potential of genomic approaches to advance our understanding of microbial communities and ecosystems. Recommendations for activities that might promote and accelerate microbial genome science were identified and discussed. Microbiology has always advanced in tandem with new technologies. Beginning with the first observations of microscopic organisms with early microscopes in the 17th century, the tools and methods for studying microbes have continually evolved. Slowly at first, and now with startling speed, scientists have developed increasingly complex and informative tools for analyzing the functions, interactions, and diversity of microorganisms. Today, genomic technologies are revolutionizing microbiology. Genomics employs all or part of the genome to answer questions about an organism and represents a generic tool that can be used to dissect any or all living cells. In this report, …

Specimen charging may be one of the most significant factors that contribute to the high variability generally low quality of images in cryo-electron microscopy. Understanding the nature of specimen charging can help in devising methods to reduce or even avoid its effects and thus improve the rate of data collection as well as the quality of the data. We describe a series of experiments that help to characterize the charging phenomenon which has been termed the Berriman effect. The pattern of buildup and disappearance of the charge pattern have led to several suggestions for how to alleviate the effect. Experiments are described that demonstrate the feasible of such charge mitigation.

Over the past century and half, groundwater has played an important role in the economic prosperity of the United States. The groundwater profession which has contributed to this prosperity has grown through the contributions of the U.S. and State Geological Surveys,academia, and industry. A century ago, the energies of the profession were channeled towards discovering new sources of groundwater in a largely unexplored land, and exploiting the resources for maximum economic benefit. Experience has since revealed that groundwater systems are finite, and are intimately linked to surface water bodies and the biosphere. A consequence is that aggressive exploitation of groundwater can lead to unacceptable environmental degradation and social cost. At present, the groundwater profession is in a state of transition from one of discovery and exploitation, to one of balancing resource development with avoiding unacceptable damage to the environment. This paper outlines the history of the groundwater profession in the United States since the late nineteenth century, and speculates on what may lie ahead in the near future, as the profession makes the transition from discovering new sources of groundwater to one of better understanding and adapting to nature's constraints.

We present a five-dimensional supersymmetric SU(5) theory in which the gauge symmetry is broken maximally (i.e. at the 5D Planck scale M{sub *}) on the same 4D brane where chiral matter is localized. Masses of the lightest Kaluza-Klein modes for the colored Higgs and X and Y gauge fields are determined by the compactification scale of the fifth dimension, M{sub C} {approx} 10{sup 15} GeV, rather than by M{sub *}. These fields' wave functions are repelled from the GUT-breaking brane, so that proton decay rates are suppressed below experimental limits. Above the compactification scale, the differences between the standard model gauge couplings evolve logarithmically, so that ordinary logarithmic gauge coupling unification is preserved. The maximal breaking of the grand unified group can also lead to other effects, such as O(1) deviations from SU(5) predictions of Yukawa couplings, even in models utilizing the Froggatt-Nielsen mechanism.