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Development of ab initio techniques critical for future science-based explosives R&D

Wixom, Ryan R.; Wills, Ann E.

Density Functional Theory (DFT) has emerged as an indispensable tool in materials research, since it can accurately predict properties of a wide variety of materials at both equilibrium and extreme conditions. However, for organic molecular crystal explosives, successful application of DFT has largely failed due to the inability of current exchange-correlation functionals to correctly describe intermolecular van der Waals (vdWs) forces. Despite this, we have discovered that even with no treatment of vdWs bonding, the AM05 functional and DFT based molecular dynamics (MD) could be used to study the properties of molecular crystals under compression. We have used DFT-MD to predict the unreacted Hugoniots for PETN and HNS and validated the results by comparison with crystalline and porous experimental data. Since we are also interested in applying DFT methods to study the equilibrium volume properties of explosives, we studied the nature of the vdWs bonding in pursuit of creating a new DFT functional capable of accurately describing equilibrium bonding of molecular crystals. In this report we discuss our results for computing shock Hugoniots of molecular crystals and also what was learned about the nature of bonding in these materials.

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TYPE SAND Report YEAR 2013
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Brine-in-crude-oil emulsions at the Strategic Petroleum Reserve

Nemer, Martin; Lord, David; Macdonald, Terry L.

Metastable water-in-crude-oil emulsion formation could occur in a Strategic Petroleum Reserve (SPR) cavern if water were to flow into the crude-oil layer at a sufficient rate. Such a situation could arise during a drawdown from a cavern with a broken-hanging brine string. A high asphaltene content (> 1.5 wt %) of the crude oil provides the strongest predictor of whether a metastable water-in-crude-oil emulsion will form. However there are many crude oils with an asphaltene content > 1.5 wt % that don't form stable emulsions, but few with a low asphaltene content that do form stable emulsions. Most of the oils that form stable emulsions are "sour" by SPR standards indicating they contain total sulfur > 0.50 wt %.

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TYPE SAND Report YEAR 2013
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Comparison of open-source linear programming solvers

Gearhart, Jared L.; Adair, Kristin L.; Detry, Richard J.; Durfee, Justin D.; Jones, Katherine; Martin, Nathaniel

When developing linear programming models, issues such as budget limitations, customer requirements, or licensing may preclude the use of commercial linear programming solvers. In such cases, one option is to use an open-source linear programming solver. A survey of linear programming tools was conducted to identify potential open-source solvers. From this survey, four open-source solvers were tested using a collection of linear programming test problems and the results were compared to IBM ILOG CPLEX Optimizer (CPLEX) [1], an industry standard. The solvers considered were: COIN-OR Linear Programming (CLP) [2], [3], GNU Linear Programming Kit (GLPK) [4], lp_solve [5] and Modular In-core Nonlinear Optimization System (MINOS) [6]. As no open-source solver outperforms CPLEX, this study demonstrates the power of commercial linear programming software. CLP was found to be the top performing open-source solver considered in terms of capability and speed. GLPK also performed well but cannot match the speed of CLP or CPLEX. lp_solve and MINOS were considerably slower and encountered issues when solving several test problems.

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TYPE SAND Report YEAR 2013
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Test Report : GS Battery, EPC power HES RESCU

Rosewater, David; Schenkman, Benjamin L.; Borneo, Daniel R.

The Department of Energy Office of Electricity (DOE/OE), Sandia National Laboratories (SNL) and the Base Camp Integration Lab (BCIL) partnered together to incorporate an energy storage system into a microgrid configured Forward Operating Base to reduce the fossil fuel consumption and to ultimately save lives. Energy storage vendors will be sending their systems to SNL Energy Storage Test Pad (ESTP) for functional testing and then to the BCIL for performance evaluation. The technologies that will be tested are electro-chemical energy storage systems comprising of lead acid, lithium-ion or zinc-bromide. GS Battery and EPC Power have developed an energy storage system that utilizes zinc-bromide flow batteries to save fuel on a military microgrid. This report contains the testing results and some limited analysis of performance of the GS Battery, EPC Power HES RESCU.

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TYPE SAND Report YEAR 2013
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Generic solar photovoltaic system dynamic simulation model specification

Ellis, Abraham; Elliott, Ryan T.

This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

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TYPE SAND Report YEAR 2013
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Polymers for hydrogen infrastructure and vehicle fuel systems :

Barth, Rachel R.; San Marchi, Chris

This document addresses polymer materials for use in hydrogen service. Section 1 summarizes the applications of polymers in hydrogen infrastructure and vehicle fuel systems and identifies polymers used in these applications. Section 2 reviews the properties of polymer materials exposed to hydrogen and/or high-pressure environments, using information obtained from published, peer-reviewed literature. The effect of high pressure on physical and mechanical properties of polymers is emphasized in this section along with a summary of hydrogen transport through polymers. Section 3 identifies areas in which fuller characterization is needed in order to assess material suitability for hydrogen service.

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TYPE SAND Report YEAR 2013
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Pathogenicity island mobility and gene content

Williams, Kelly P.

Key goals towards national biosecurity include methods for analyzing pathogens, predicting their emergence, and developing countermeasures. These goals are served by studying bacterial genes that promote pathogenicity and the pathogenicity islands that mobilize them. Cyberinfrastructure promoting an island database advances this field and enables deeper bioinformatic analysis that may identify novel pathogenicity genes. New automated methods and rich visualizations were developed for identifying pathogenicity islands, based on the principle that islands occur sporadically among closely related strains. The chromosomally-ordered pan-genome organizes all genes from a clade of strains; gaps in this visualization indicate islands, and decorations of the gene matrix facilitate exploration of island gene functions. A %E2%80%9Clearned phyloblocks%E2%80%9D method was developed for automated island identification, that trains on the phylogenetic patterns of islands identified by other methods. Learned phyloblocks better defined termini of previously identified islands in multidrug-resistant Klebsiella pneumoniae ATCC BAA-2146, and found its only antibiotic resistance island.

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TYPE SAND Report YEAR 2013
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Sculpt test problem analysis

Sweetser, John D.

This report details Sculpt's implementation from a user's perspective. Sculpt is an automatic hexahedral mesh generation tool developed at Sandia National Labs by Steve Owen. 54 predetermined test cases are studied while varying the input parameters (Laplace iterations, optimization iterations, optimization threshold, number of processors) and measuring the quality of the resultant mesh. This information is used to determine the optimal input parameters to use for an unknown input geometry. The overall characteristics are covered in Chapter 1. The speci c details of every case are then given in Appendix A. Finally, example Sculpt inputs are given in B.1 and B.2.

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TYPE SAND Report YEAR 2013
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Karst characterization in a semi-arid region using gravity, seismic, and resistivity geophysical techniques

Barnhart, Kevin S.

We proposed to customize emerging in situ geophysical monitoring technology to generate time-series data during sporadic rain events in a semi-arid region. Electrodes were to be connected to wireless \nodes" which can be left in the eld for many months. Embedded software would then increase sampling frequency during periods of rainfall. We hypothesized that this contrast between no-volume ow in karst passageways dur- ing dry periods and partial- or saturated-volume ow during a rain event is detectable by these Wireless Sensor Network (WSN) geophysical nodes, we call this a Wireless Resistivity Network (WRN). The development of new methodologies to characterize semi-arid karst hydrology is intended to augment Sandia National Laboratorys mission to lead e orts in energy technologies, waste disposal and climate security by helping to identify safe and secure regions and those that are at risk. Development and initial eld testing identi ed technological barriers to using WRNs for identifying semi-arid karst, exposing R&D which can be targeted in the future. Gravity, seismic, and resis- tivity surveys elucidated how each technique might e ectively be used to characterize semi-arid karst. This research brings to light the importance and challenges with char- acterizing semi-arid karst through a multi-method geophysical study. As there have been very few studies with this emphasis, this study has expanded the body of practical experience needed to protect the nations water and energy security interests.

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TYPE SAND Report YEAR 2013
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Effect of pressure vents on the fast cookoff of energetic materials

Cooper, Marcia; Oliver, Michael S.; Erikson, William W.

The effect of vents on the fast cookoff of energetic materials is studied through experimental modifications to the confinement vessel of the Radiant Heat Fast Cookoff Apparatus. Two venting schemes were investigated: 1) machined grooves at the EM-cover plate interface; 2) radial distribution of holes in PEEK confiner. EM materials of PBXN-109 and PBX 9502 were tested. Challenges with the experimental apparatus and EM materials were identified such that studying the effect of vents as an independent parameter was not realized. The experimental methods, data and post-test observations are presented and discussed.

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Results 55701–55800 of 99,299
Results 55701–55800 of 99,299