Publications

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Some fires may involve fuels that are contaminated with airborne particles such as hazardous chemicals or radioactive materials, and therefore pose a significant health risk by the potential inhalation of the contaminated material. In particular, consider a relatively inert solid material which is sub-micron in size that is suspended in a liquid solvent. Various mechanisms can lead to the solid becoming entrained in the air. First, as a liquid fuel is consumed it typically transitions through a boiling regime. As the vapor bubbles rupture at the liquid surface, the liquid response can result in the formation of film drops (collapsing bubble film) or jet drops (caused by liquid rapidly filling the vapor void). Surface wave action can also result in bubble formation and entrainment as the bubbles collapse. This mechanism is generally a function of wind speed and fluid properties. Also, mass may be entrained from a residual layer formed after consumption of the fuel. This paper reviews the existing literature on these entrainment mechanisms. Based on data from the review, the results from a Lagrangian/Eulerian coupled computational transport code are compared to some existing data on the entrainment of contaminants from liquid fuel fires. Since the multi-phase mechanistic prediction of the entrainment is not mature, the methods employ coupling of correlation data to the computational fluid dynamics (CFD) code.

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SNL has developed a series of ionic-liquid electrolytes with accompanying non- Aqueous compatible membranes and flow cell designs for improved energy density redox flow batteries targeted to support increasing demands for stationary energy storage. The new electrolytes yield a higher energy density by chemically incorporating an electro- Active transition metal element into the solvent's molecular formula. Although ionic liquids have higher viscosities than conventional non- Aqueous electrolytes, they are promising for higher energy densities due to higher metal concentrations and wider voltage windows. We have addressed high viscosity by developing new materials through careful ligand and anion selection. We have also developed tunable membranes for non- Aqueous compatibility and rapid laboratory-scale prototyping to quickly screen materials and cell designs. We are projecting a four-fold improvement in energy density over the next two years.

We present simulation results that show circularly polarized light persists through scattering environments better than linearly polarized light. Specifically, we show persistence is enhanced through many scattering events in an environment with a size parameter representative of advection fog at infrared wavelengths. Utilizing polarization tracking Monte Carlo simulations we show a larger persistence benefit for circular polarization versus linear polarization for both forward and backscattered photons. We show the evolution of the incident polarization states after various scattering events which highlight the mechanism leading to circular polarization's superior persistence.

SNL has developed a series of ionic-liquid electrolytes with accompanying non- Aqueous compatible membranes and flow cell designs for improved energy density redox flow batteries targeted to support increasing demands for stationary energy storage. The new electrolytes yield a higher energy density by chemically incorporating an electro- Active transition metal element into the solvent's molecular formula. Although ionic liquids have higher viscosities than conventional non- Aqueous electrolytes, they are promising for higher energy densities due to higher metal concentrations and wider voltage windows. We have addressed high viscosity by developing new materials through careful ligand and anion selection. We have also developed tunable membranes for non- Aqueous compatibility and rapid laboratory-scale prototyping to quickly screen materials and cell designs. We are projecting a four-fold improvement in energy density over the next two years.

The move towards extreme-scale computing platforms challenges scientific simulations in many ways. Given the recent tendencies in computer architecture development, one needs to reformulate legacy codes in order to cope with large amounts of communication, system faults, and requirements of low-memory usage per core. In this work, we develop a novel framework for solving PDEs via domain decomposition that reformulates the solution as a state of knowledge with a probabilistic interpretation. Such reformulation allows resiliency with respect to potential faults without having to apply fault detection, avoids unnecessary communication, and is generally well-suited for rigorous uncertainty quantification studies that target improvements of predictive fidelity of scientific models. We demonstrate our algorithm for one-dimensional PDE examples where artificial faults have been implemented as bit flips in the binary representation of subdomain solutions.

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Aerosol release in the range of less than 10 μm is of concern in transportation accident situations, particularly those involving radioactive contaminants and fuel fires. An accurate approximation of the Airborne Release Fraction (ARF) is important to properly estimate the impact of the contaminant release to the environment and surrounding population. An experiment was selected which studied contaminant entrainment in a fire and contained enough data sufficiently well presented to simulate with existing computational fluid dynamics (CFD) tools. Work was enabled by utilizing source terms for similar physical systems as presented in other publications. It is possible to investigate physical sensitivities from this model, giving insight into the experimental behavior, and physical processes. The effort also helps prioritize model development in the interest in furthering this predictive capability. Four mechanisms were identified as contributing to contaminant entrainment. Two of these mechanisms, entrainment due to evaporation induction and boiling atomization, were the focus of this study. Parameters, including boiling regime duration, evaporation regime particle size and turbulence, were varied because of their numeric uncertainty, while others like particle injection location, simulation time, and fuel height were varied based on a presumed importance. Entrainment values, as collected downstream of a release, are dependent on the magnitude of the entrainment mechanism, in which boiling far exceeded evaporation in quantity of entrained mass.

Visible light laser voltage probing (LVP) for improved backside optical spatial resolution is demonstrated on ultrathinned bulk Si samples. A prototype system for data acquisition, a method to produce ultra-thinned bulk samples as well as LVP signal, imaging, and waveform acquisition are described on bulk Si devices. Spatial resolution and signal comparison with conventional, infrared LVP analysis is discussed.

Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries.We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor is sufficiently electrophilic that organic solvent molecules compete with F^- for boron-site binding, and specific solvent effects must be considered when predicting its F^- affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both F^- and organic solvent molecules. After accounting for specific solvent effects, however, its net F^- affinity is about the same as the simple oxalate-based anion receptor. Finally, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated F^- ions.

Although the high-performance computing (HPC) community increasingly embraces object-oriented programming (OOP), most HPC OOP projects employ the C++ programming language. Until recently, Fortran programmers interested in mining the benefits of OOP had to emulate OOP in Fortran 90/95. The advent of widespread compiler support for Fortran 2003 now facilitates explicitly constructing object-oriented class hierarchies via inheritance and leveraging related class behaviors such as dynamic polymorphism. Although C++ allows a class to inherit from multiple parent classes, Fortran and several other OOP languages restrict or prohibit explicit multiple inheritance relationships in order to circumvent several pitfalls associated with them. Nonetheless, what appears as an intrinsic feature in one language can be modeled as a user-constructed design pattern in another language. The present paper demonstrates how to apply the facade structural design pattern to support a multiple inheritance class relationship in Fortran 2003. The design unleashes the power of the associated class relationships for modeling complicated data structures yet avoids the ambiguities that plague some multiple inheritance scenarios.

Vertically aligned, untangled planarized arrays of multiwall carbon nanotubes (MWNTs) with Ohmic back contacts were grown in nanopore templates on arbitrary substrates. The templates were prepared by sputter depositing Nd-doped Al films onto W-coated substrates, followed by anodization to form an aluminum oxide nanopore array. The W underlayer helps eliminate the aluminum oxide barrier that typically occurs at the nanopore bottoms by instead forming a thin WO3 layer. The WO3 can be selectively etched to enable electrodeposition of Co catalysts with control over the Co site density. This led to control of the site density of MWNTs grown by thermal chemical vapor deposition, with W also serving as a back electrical contact. Ohmic contact to MWNTs was confirmed, even following ultrasonic cutting of the entire array to a uniform height.

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This Supplemental Information Source Document for Waste Management was prepared in support of future analyses including those that may be performed as part of the Sandia National Laboratories, New Mexico (SNL/NM) Site-Wide Environmental Impact Statement. This document presents information about waste management practices at SNL/NM, including definitions, inventory data, and an overview of current activities.

This document contains updates to the Supplemental Information Sandia National Laboratories/New Mexico Site-Wide Environmental Impact Statement Source Documents that were developed in 2010. In general, this addendum provides calendar year 2010 data, along with changes or additions to text in the original documents.

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