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Designing a water leasing market for the Mimbres River, New Mexico

Ballantine, Marissa D.

The objective of this study is to develop a conceptual framework for establishing water leasing markets in New Mexico using the Mimbres River as a test case. Given the past and growing stress over water in New Mexico and the Mimbres River in particular, this work will develop a mechanism for the short term, efficient, temporary transfer of water from one user to another while avoiding adverse effects on any user not directly involved in the transaction (i.e., third party effects). Toward establishing a water leasing market, five basic tasks were performed, (1) a series of stakeholder meetings were conducted to identify and address concerns and interests of basin residents, (2) several gauges were installed on irrigation ditches to aid in the monitoring and management of water resources in the basin, (3) the hydrologic/market model and decision support interface was extended to include the Middle and Lower reaches of the Mimbres River, (4) experiments were conducted to aid in design of the water leasing market, and (5) a set of rules governing a water leasing market was drafted for future adoption by basin residents and the New Mexico Office of the State Engineer.

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TYPE SAND Report YEAR 2013
DOIOSTI

Atomistic simulations predict a surprising variety of morphologies in precise ionomers

ACS Macro Letters

Bolintineanu, Dan S.; Stevens, Mark J.; Frischknecht, Amalie L.

The nature of ionic aggregates in ionomers remains an important open question, particularly considering its significance to their unique electrical and mechanical properties. We have carried out fully atomistic molecular dynamics simulations of melts of lithium-neutralized precise ionomers that reveal the structural features of ionic aggregates in unprecedented detail. In particular, we observe a rich variety of aggregate morphologies depending on neutralization level and ionic content, including string-like and percolated aggregates. The traditional assumption of spherical ionic aggregates with liquid-like ordering that is typically used to interpret experimental scattering data is too simplistic; a more rich and complex set of structures exist that also fit the scattering data. © 2013 American Chemical Society.

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TYPE Journal Article YEAR 2013
DOIOSTIScopus

Simulation of stochastic quantum systems using polynomial chaos expansions

Physical Review Letters

Young, Kevin; Grace, Matthew D.

We present an approach to the simulation of quantum systems driven by classical stochastic processes that is based on the polynomial chaos expansion, a well-known technique in the field of uncertainty quantification. The polynomial chaos technique represents the density matrix as an expansion in orthogonal polynomials over the principle components of the stochastic process and yields a sparsely coupled hierarchy of linear differential equations. We provide practical heuristics for truncating this expansion based on results from time-dependent perturbation theory and demonstrate, via an experimentally relevant one-qubit numerical example, that our technique can be significantly more computationally efficient than Monte Carlo simulation. © 2013 American Physical Society.

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TYPE Conference YEAR 2013
DOIOSTIScopus

Simulation and modeling of the electronic structure of GaAs damage clusters

Journal of Applied Physics

Moussa, J.E.; Foiles, Stephen M.; Schultz, Peter A.

In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics simulations are used to access the time and length scales required for direct simulation of a collision cascade, and density functional theory simulations are used to calculate the electronic properties of isolated damaged clusters that are extracted from these cascades. To study the physical properties of clusters, we analyze the statistics of a randomly generated ensemble of damage clusters because no single cluster adequately represents this class of defects. The electronic properties of damage clusters are accurately described by a classical model of the electrical charging of a semiconducting sphere embedded in a uniform dielectric. The effective band gap of the cluster depends on the degree of internal structural damage, and the gap closes to form a metal in the high-damage limit. We estimate the Fermi level of this metallic state, which corresponds to high-energy amorphous GaAs, to be 0.46 ± 0.07 eV above the valence band edge of crystalline GaAs. © 2013 American Institute of Physics.

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TYPE Journal Article YEAR 2013
OSTIScopus

Microfluidic platforms for RNA interference screening of virus-host interactions

Lab on a Chip

Schudel, Benjamin R.; Harmon, Brooke N.; Abhyankar, Vinay V.; Pruitt, Benjamin W.; Negrete, Oscar N.; Singh, Anup K.

RNA interference (RNAi) is a powerful tool for functional genomics with the capacity to comprehensively analyze host-pathogen interactions. High-throughput RNAi screening is used to systematically perturb cellular pathways and discover therapeutic targets, but the method can be tedious and requires extensive capital equipment and expensive reagents. To aid in the development of an inexpensive miniaturized RNAi screening platform, we have developed a two part microfluidic system for patterning and screening gene targets on-chip to examine cellular pathways involved in virus entry and infection. First, a multilayer polydimethylsiloxane (PDMS)-based spotting device was used to array siRNA molecules into 96 microwells targeting markers of endocytosis, along with siRNA controls. By using a PDMS-based spotting device, we remove the need for a microarray printer necessary to perform previously described small scale (e.g. cellular microarrays) and microchip-based RNAi screening, while still minimizing reagent usage tenfold compared to conventional screening. Second, the siRNA spotted array was transferred to a reversibly sealed PDMS-based screening platform containing microchannels designed to enable efficient cell loading and transfection of mammalian cells while preventing cross-contamination between experimental conditions. Validation of the screening platform was examined using Vesicular stomatitis virus and emerging pathogen Rift Valley fever virus, which demonstrated virus entry pathways of clathrin-mediated endocytosis and caveolae-mediated endocytosis, respectively. The techniques here are adaptable to other well-characterized infection pathways with a potential for large scale screening in high containment biosafety laboratories. © 2013 The Royal Society of Chemistry.

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TYPE Journal Article YEAR 2013
ScopusOSTI

Scaling the Ion Trap Quantum Processor

Science

Trapped atomic ions are standards for quantum information processing, serving as quantum memories, hosts of quantum gates in quantum computers and simulators, and nodes of quantum communication networks. Quantum bits based on trapped ions enjoy a rare combination of attributes: They have exquisite coherence properties, they can be prepared and measured with nearly 100% efficiency, and they are readily entangled with each other through the Coulomb interaction or remote photonic interconnects. The outstanding challenge is the scaling of trapped ions to hundreds or thousands of qubits and beyond, at which scale quantum processors can outperform their classical counterparts in certain applications. We review the latest progress and prospects in that effort, with the promise of advanced architectures and new technologies, such as microfabricated ion traps and integrated photonics.

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TYPE Journal Article YEAR 2013
OSTIDOI

Morphology and growth kinetics of straight and kinked Tin whiskers

Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science

Michael, Joseph R.; Grant, Richard P.; Mckenzie, Bonnie; Yelton, W.G.

Time-lapse SEM studies of Sn whiskers were conducted to estimate growth kinetics and document whisker morphologies. For straight whiskers, growth rates of 3 to 4 microns per day were measured at room temperature. Two types of kinked whiskers were observed. For Type A kinks, the original growth segment spatial orientation remains unchanged, there are no other changes in morphology or diameter, and growth continues. For Type B kinks, the spatial orientation of the original segment changes and it appears that the whisker bends over. Whiskers with Type B kinks show changes in morphology and diameter at the base, indicating grain boundary motion in the film, which eliminates the conditions suitable for long-term whisker growth. To estimate the errors in the whisker growth measurements, a technique is presented to correct for SEM projection effects. With this technique, the actual growth angles and lengths of a large number of whiskers were collected. It was found that most whiskers grow at moderate or shallow angles with respect to the surface; few straight whiskers grow nearly normal to the surface. In addition, there is no simple correlation between growth angles and lengths for whiskers observed over an approximate 2-year period. © 2012 The Minerals, Metals & Materials Society and ASM International (outside the USA).

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TYPE Journal Article YEAR 2013
OSTIScopus

Polyester separators for lithium-ion cells: Improving thermal stability and abuse tolerance

Advanced Energy Materials

Orendorff, Christopher; Lambert, Timothy N.; Bencomo, Marlene; Fenton, Kyle R.

This work aims to address the failure modes in lithium-ion batteries that can be directly attributed to separator failure at temperatures well below the onset of thermal runaway. Polyester-based separators have been developed by an ambient temperature electro-spinning process shown in the SEM image. Resulting separators have electrochemical performance comparable to commercial polyolefin separators with greatly improved thermal stability. © 2013 WILEY-VCH Verlag GmbH & Co.

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TYPE Journal Article YEAR 2013
DOIOSTIScopus

Kinetics and mechanism of solar-thermochemical H2 production by oxidation of a cobalt ferrite-zirconia composite

Energy and Environmental Science

Scheffe, Jonathan R.; McDaniel, Anthony H.; Allendorf, Mark; Weimer, Alan W.

Accurate knowledge of water splitting kinetics is essential for the design and optimization of high-temperature thermochemical cycles for solar-driven fuel production, but such crucial data are unavailable for virtually all redox materials of potential practical value. We describe an investigation of the redox activity and oxidation kinetics of cobalt ferrite, a promising material for this application that is representative of a broader class of metal-substituted ferrites. To enable repetitive cycling, ferrites must be supported on another oxide to avoid sintering and deactivation. Consequently, we synthesized a composite material using atomic layer deposition of cobalt and iron oxides on zirconia, a commonly used ferrite "support", to create a well-controlled, uniformly distributed composition. Our results show that the support is not an innocent bystander and that dissolved iron within it reacts by a different mechanism than embedded iron oxide particles in the matrix. Samples were thermally reduced at 1450 °C under helium and oxidized with steam at realistic process temperatures ranging from 900 °C to 1400 °C. Experiments within a fluid-dynamically well-behaved stagnation-flow reactor, coupled with detailed numerical modelling of the transient H2 production rates, allow us to effectively deconvolve experimental artefacts from intrinsic material behaviour over the entire time domain of the oxidation reaction. We find that second-order reaction and diffusion-limited mechanisms occur simultaneously at different oxidation rates and involve iron in two separate phases: (1) reduced Fe dissolved in the ZrO2 support and (2) iron oxide located at the interface between embedded ferrite particles and the zirconia matrix. Surprisingly, we also identified a catalytic mechanism occurring at the highest temperatures by which steady-state production of H 2 and O2 occurs. The results reported here, which include Arrhenius rate constants for both oxidation mechanisms, will enable high-fidelity computational simulation of this complex, but promising approach to renewable fuel production. © 2013 The Royal Society of Chemistry.

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TYPE Journal Article YEAR 2013
ScopusOSTI

The molecular mystique of tetrodotoxin

Toxicon

Moczydlowski, Edward M.

In many respects tetrodotoxin (TTX) is the quintessential natural toxin. It is unequivocally toxic to mammals with LD50 values for mice in the range of 10 μg/kg (intraperitoneal), 16 μg/kg (subcutaneous), and 332 μg/kg (oral) (Kao, 1966). Its biothreat status is recognized by its listing as a " Select Agent" by the US Department of Health and Human Services which includes regulated agents " determined to have the potential to pose a severe threat to both human and animal health" (http://www.selectagents.gov/). It has a well-defined cellular target (i.e., NaV channels) and pharmacological mode of action (i.e., block of nerve and muscle action potentials), and it is an indispensable chemical tool in neuroscience. It is widely distributed in marine and terrestrial ecosystems where it plays a role in the chemical ecology of predator-prey relationships and drives evolutionary selection of TTX-resistance (Hanifin, 2010; Williams, 2010; Zimmer and Ferrer, 2007). Lastly, TTX has acquired a certain mystique in scientific lore attributable to many fascinating aspects of its natural history and molecular interactions as presented in selected summary below. Additional information may be found in other excellent reviews (Fozzard and Lipkind, 2010; Kao, 1966; Lee and Ruben, 2008; Narahashi, 2001, 2008). © 2012.

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TYPE Journal Article YEAR 2013
OSTIScopus
Results 59001–59200 of 99,299
Results 59001–59200 of 99,299