Welcome to Los Alamos Where Discoveries are Made [Slides]
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96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Solvent Hold Tank Sample Results for MCU-20-32-33-34 (Quarterly Report, September 2020)
In late FY13, MCU implemented the Next Generation Solvent (NGS) flow sheet. Facility personnel added a non-radioactive, NGS “cocktail” containing the new Extractant (MaxCalix) and a new Suppressor (TiDG) to the SHT heel to implement the NGS flow sheet. The resulting “blend” solvent (“NGS blend solvent”) is essentially NGS with residual amounts of calix[4]arene-bis(tert-octylbenzo-crown-6) (BOBCalixC6) and trioctylamine (TOA). For process monitoring, SHT samples are sent to Savannah River National Laboratory (SRNL) to examine solvent composition changes over time. With the exception of Isopar™ L which is regularly added to the SHT due to its high vapor pressure, this report shows the cumulative chemical composition data, including impurities like mercury, of the September 2020 (MCU-20-32-33-34) solvent SHT sample. A summary report of the September SHT solvent sample was issued earlier. This report examines the cumulative results from these and several past monthly reports. These samples are intended to verify that the solvent is within the specified composition range. A baseline “scratch” solvent - a scratch solvent is a preparation of all 6 solvent components (this includes the old extractant BoBCalix and the old suppressor TrioctylAmine that remained when solvent was converted to Next Generation Solvent [NGS]) of the composition that approximates the blend of cocktail and heel solvent - was prepared in the lab (September 2018) and used for comparison and evaluation. The results from the analyses are presented in this document. This report is the last characterization analysis of the SHT solvent. MCU entered a lay-up state and about 128 gallons of the SHT solvent were pumped into 55 gallons drums for future disposal.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Incentivizing Adoption of Software Quality Practices
Although many software teams across the laboratories comply with yearly software quality engineering (SQE) assessments, the practice of introducing quality into each phase of the software lifecycle, or the team processes, may vary substantially. Even with the support of a quality engineer, many teams struggle to adapt and right-size software engineering best practices in quality to fit their context, and these activities aren’t framed in a way that motivates teams to take action. In short, software quality is often a “check the box for compliance” activity instead of a cultural practice that both values software quality and knows how to achieve it. In this report, we present the results of our 6600 VISTA Innovation Tournament project, "Incentivizing and Motivating High Confidence and Research Software Teams to Adopt the Practice of Quality." We present our findings and roadmap for future work based on 1) a rapid review of relevant literature, 2) lessons learned from an internal design thinking workshop, and 3) an external Collegeville 2021 workshop. These activities provided an opportunity for team ideation and community engagement/feedback. Based on our findings, we believe a coordinated effort (e.g. strategic communication campaign) aimed at diffusing the innovation of the practice of quality across Sandia National Laboratories could over time effect meaningful organizational change. As such, our roadmap addresses strategies for motivating and incentivizing individuals ranging from early career to seasoned software developers/scientists.
96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
Microbial Ecology of the Plant Rhizosphere (PlantMicrobe)
The growth of bioenergy crops has the potential to help fulfill the nation’s demand for energy. However, growing these crops on arable lands may lead to socioeconomic concerns. One proposed solution is to grow biofuel crops in nutrient poor soils that aren’t well suited for food-crop growth. Therefore, in order to understand the impact of nutrient poor environments on plants, there is a need to investigate model plants and their rhizospheres in these environments using high throughput molecular analyses. Here the rhizosphere can be defined as the zone around underground portion of the plant that is influenced by the plant’s roots, and can include chemical, biological, and physical influences.
09 BIOMASS FUELS↗
Improving Reliability of Large Language Models for Nuclear Power Plant Diagnostics [Poster]
Large Language Models (LLMs) struggle out of the box when answering factually about detailed questions, especially in domains that are sparsely represented in their training data. This causes hallucinations and reduces reliability making it difficult for them to be used in practice. This work shows that using RAG techniques can improve factual accuracy and reliability, allowing for the application of LLMs in specialized areas, even when those areas that aren’t extensively covered in their initial training.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
The Case for Reducing Emissions from Heavy-Duty Off-Road Applications via Ducted Fuel Injection
Designers of heavy-duty diesel engines use a variety of techniques to improve efficiency and reduce pollutant emissions. Ducted fuel injection (DFI), high fuel injection pressures, optimized injection orifices, multiple injection sites, and oxygenated fuels are a few techniques used by designers to improve fuel/charge-gas mixtures within the combustion chamber to improve efficiency and emissions results. Ducted fuel injection (DFI) has been proven to substantially reduce soot for low- and mid-load conditions in heavy duty engines, without significantly increasing nitrogen oxides (NO x ). This study investigates the performance of DFI utilizing conventional diesel fuel and the potential the technique has for future research utilizing varieties of test fuels and operating parameter values. Optimization for high engine efficiency and low emissions will help facilitate DFI deployment for substantial environmental benefits in heavy-duty sectors where electrification and/or carbon-free fuels aren’t feasible.
33 ADVANCED PROPULSION SYSTEMS↗
Building ControlScore: General Service Administration Office Building Deployment
Improvements to building control systems can lead to energy savings and increased occupant comfort. In an optimized system, process variables such as air temperature will closely follow their desired setpoints and avoid excess energy use. Typically, experts must manually inspect individual control loops to identify poor performance and opportunities for improvement. However, this approach is difficult in modern buildings that have a prohibitively large number of controllers. To address this issue, Pacific Northwest National Laboratory (PNNL) created the ControlScore concept, which takes operating data from the many controllers within a building and generates standardized scores for each loop on a scale of 0 to 10 (a score of 0 indicates poor control, a score of 10 indicates good control). PNNL applied the Building ControlScore application to all available data from a General Services Administration office building within the period of January 1, 2023, to March 9, 2023. The building scored a 4.7 overall, with all 74 of the building’s loops fitting a roughly normal distribution centered around 5. These results indicate that the analyzed systems have below-average performance with room for improvement, especially in the poorly scored systems. Airflow loops tended to have much lower scores than zone temperature loops. The lowest and highest performing systems in the building section were identified, as were all loops with a score less than 1. While the ControlScore identifies loops and systems that aren’t meeting their designated setpoints, it does not indicate the cause of those issues. For example, consider a supply air terminal unit’s airflow loop that received a low score due to it delivering less air than specified by the setpoint. The lower-than-desired airflow could be due to equipment limitations (e.g., the terminal unit or duct serving is too small to accommodate that airflow), malfunctioning equipment (e.g., a stuck damper or bad sensor), or something else entirely. The ControlScore does not diagnose problems it simply identifies the symptoms that can be explored and addressed by building operators.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Valuing the Future Electric Grid: A Bid-Based Approach
Energy storage resources (ESRs) and other zero marginal cost (ZMC) resources have unique characteristics that are not fully captured in today’s electricity planning and operations modeling tools. Because the modeling assumptions used in these tools are simplified approximations of how operations and investment decisions occur in the real-world, accurately representing cost and operational characteristics are key for determining how these resources impact price formation. Questions such as—Where should we build new transmission? Will a small modular reactor earn enough revenue to participate in the future electric grid? Is retrofitting a coal plant with carbon capture technology economically feasible?—all require accurate electricity prices, which aren’t available from today’s electricity planning and operations modeling tools. As an example, production cost models (PCMs) are heavily utilized tools that determine the cost and reliability of the electric system. However, as PCMs were developed to help thermal generators manage their fuel inventories, production cost modeling is largely based on fuel prices. Because ESRs do not incur fuel costs, they are often modeled as ZMC resources. In reality, ESRs incur opportunity costs as well as technology-specific (degradation) costs that are non-trivial to calculate but are important for price formation. In this research, we identify options to incorporate more realistic opportunity and degradation costs in ESR bidding algorithms. Expanding available bidding assumptions allows energy system modelers to develop more accurate economic valuations for ESRs, leading to more accurate price formation from leading energy system modeling tools.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Enzyme Engineering for Expanded Product Scope (CRADA Final Report)
As part of the Cyclotron Road program, Aralez Inc. investigated methods for producing chemicals sustainably, with a particular focus on engineering enzymes to make novel chemical products or accept new substrates that aren’t found in nature. We used directed evolution and other protein engineering techniques to create enzymes that perform abiological chemistry or make chemical products through a non-natural synthetic route. This work was an important step towards increasing the scope of compounds that can be manufactured in a sustainable fashion, which in turn will alleviate the high energy consumption, costly emissions, and waste that are hallmarks of current methods in chemical manufacturing.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Collaborative: Fundamental studies of how water influences the synthesis and behavior of zeolite catalysts for reactions in the circular carbon economy (Final Technical Report)
This project established a computational framework to predict and interpret how synthesis conditions control active site location in MFI zeolites and how those site distributions influence catalytic reactivity. The Hibbitts Group led the theoretical effort, applying periodic DFT calculations to quantify (i) SDA–framework–heteroatom interactions during crystallization and (ii) the energetics and mechanisms of arene methylation reactions within distinct MFI environments.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Luminescent Zr Complexes with Long-lived Intraligand Charge Transfer Excited States
Understanding and establishing design principles to tune the excited states of earth-abundant sensitizers is crucial for identifying new photosensitizers for sustainable technological advancements. Here, we report a series of three bis Zr (IV) complexes of tridentate, dianionic ligands incorporating two phenoxide donors and aza arene acceptors of increasing electron affinity (pyridine < pyrimidine < pyrazine ) that are air and water-stable. These complexes emit via thermally assisted delayed fluorescence from an intraligand charge transfer excited state with varying metal contributions. The electronic structural changes from different acceptors vary the excited state character and the photophysical properties significantly between the complexes. The variation in photophysics that includes emission lifetime (76 μs to 265 ns), intersystem crossing (ISC) lifetime ( 390 – 290 ps), and the energy difference between the singlet and triplet excited states (∆EST. 170 -100 meV). We observe solvent-independent ISC rates when the excited state has metal contributions (acceptor = pyridine), and the ISC rates vary significantly with solvent polarity when the excited state is an intra-ligand charge transfer state (acceptor = pyrimidine and pyrazine). Transient absorption measurements provided the basis spectra and verified the metal contribution in the excited state. This work provides a basis for developing new sensitizers based on Zr (IV) by providing design principles that can be used to modulate the character of the excited state and its photophysics.
Nattikallungal, Thabassum A. [University of Southe↗
Design, Synthesis, and Utility of Defined Molecular Scaffolds
A growing theme in chemistry is the joining of multiple organic molecular building blocks to create functional molecules. Diverse derivatizable structures—here termed “scaffolds” comprised of “hubs”—provide the foundation for systematic covalent organization of a rich variety of building blocks. This review encompasses 30 tri- or tetra-armed molecular hubs (e.g., triazine, lysine, arenes, dyes) that are used directly or in combination to give linear, cyclic, or branched scaffolds. Each scaffold is categorized by graph theory into one of 31 trees to express the molecular connectivity and overall architecture. Rational chemistry with exacting numbers of derivatizable sites is emphasized. The incorporation of water-solubilization motifs, robust or self-immolative linkers, enzymatically cleavable groups and functional appendages affords immense (and often late-stage) diversification of the scaffolds. Altogether, 107 target molecules are reviewed along with 19 syntheses to illustrate the distinctive chemistries for creating and derivatizing scaffolds. The review covers the history of the field up through 2020, briefly touching on statistically derivatized carriers employed in immunology as counterpoints to the rationally assembled and derivatized scaffolds here, although most citations are from the past two decades. The scaffolds are used widely in fields ranging from pure chemistry to artificial photosynthesis and biomedical sciences.
Sato, Daisuke (ORCID:0000000305472659)↗
Beyond n-dopants for organic semiconductors: use of bibenzo[ d ]imidazoles in UV-promoted dehalogenation reactions of organic halides
2,2’-Bis(4-dimethylaminophenyl)- and 2,2'-dicyclohexyl-1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[ d ]imidazole ((N-DMBI) 2 and (Cyc-DMBI) 2 ) are quite strong reductants with effective potentials of ca. −2 V vs ferrocenium/ferrocene, yet are relatively stable to air due to the coupling of redox and bond-breaking processes. Here, we examine their use in accomplishing electron transfer-induced bond-cleavage reactions, specifically dehalogenations. The dimers reduce halides that have reduction potentials less cathodic than ca. −2 V vs ferrocenium/ferrocene, especially under UV photoexcitation (using a 365 nm LED). In the case of benzyl halides, the products are bibenzyl derivatives, whereas aryl halides are reduced to the corresponding arenes. The potentials of the halides that can be reduced in this way, quantum-chemical calculations, and steady-state and transient absorption spectroscopy suggest that UV irradiation accelerates the reactions via cleavage of the dimers to the corresponding radical monomers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Vegetation-terrain feature relationships in southeast Arizona
There are no author-identified significant results in this report. Studies of relationships of vegetation distribution to geomorphic characteristics of the landscape and of plant phenological patterns to vegetation identification of satellite imagery indicate that there exists positive relationships between certain plant species and certain terrain features. Not all species were found to exhibit positive relationships with all terrain feature variables, but enough positive relationships seem to exist to indicate that terrain feature variable-vegetation relationship studies have a definite place in plant ecological investigations. Even more importantly, the vegetation groups examined appeared to be successfully discriminated by the terrain feature variables. This would seem to indicate that spatial interpretations of vegetation groups may be possible. While vegetational distributions aren't determined by terrain feature differences, terrain features do mirror factors which directly influence vegetational response and hence distribution. As a result, those environmental features which can be readily and rapidly ascertained on relatively small-scale imagery may prove to be valuable indicators of vegetation distribution.
Schrumpf, B. J.↗
The KATE shell: An implementation of model-based control, monitor and diagnosis
The conventional control and monitor software currently used by the Space Center for Space Shuttle processing has many limitations such as high maintenance costs, limited diagnostic capabilities and simulation support. These limitations have caused the development of a knowledge based (or model based) shell to generically control and monitor electro-mechanical systems. The knowledge base describes the system's structure and function and is used by a software shell to do real time constraints checking, low level control of components, diagnosis of detected faults, sensor validation, automatic generation of schematic diagrams and automatic recovery from failures. This approach is more versatile and more powerful than the conventional hard coded approach and offers many advantages over it, although, for systems which require high speed reaction times or aren't well understood, knowledge based control and monitor systems may not be appropriate.
Cornell, Matthew↗
Dehydration in the lower Antarctic stratosphere during late winter and early spring, 1987
The history of minimum temperatures at 50 and 70 mb is examined from NMC, UK Met O and ECMWF analyses. MSU channel 24 data are similarly inspected. South Pole sonde data are used to calculate saturation humidity mixing ratio as a function of altitude and time throughout 1987. Saturation with respect to ice could be maintained for water mixing ratios of 3.5 ppmv for a period of about 80 days from mid-June to mid-September. Dehydration to mixing ratios of 1 ppmv or less was possible sporadically. Data from the ER-2 flights between 53 S and 72 S are used in conjunction with particle size measurements and air parcel trajectories to demonstrate the dehydration occurring over Antarctica. Water mixing ratios at the latitude of Punta Arens (53 S), in conjunction with tracer measurements and trajectory analysis, show that at potential temperatures from about 325 to 400 K, the dryness (less than 3 ppmv) had its origin over Antarctica rather than in the tropics. Water mixing ratios within the Antarctic vortex varied from 1.5 to 3.8 ppmv, with a strong isentropic gradient being evident in the region of high potential vorticity gradients.
Kelly, K. K.↗
Iptycene synthesis: A new method for attaching a 2,3-anthracene moiety to the 9,10-positions of another anthracene moiety - Exceptional conditions for a Lewis acid catalyzed Diels-Alder reaction
An efficient three-step method for appending a 2,3-anthracene moiety to the 9,10-positions of an existing anthracene moiety is described. The first step uses excess 1,4-anthraquinone (3 equiv) and aluminum chloride (6 equiv) to obtain the anthracene-quinone cycloadduct (omission of the AlCl3 resulted in no adduct). The resulting diketone was reduced to the corresponding diol (excess LiAlH4), which was dehydrated to the arene with phosphorus oxychloride and pyridine. Specific examples include the preparation of heptipycene 8 from pentiptycene 6 (66 percent overall yield) and a similar conversion of 8 to the noniptycene 13 (75 percent overall yield). The methodology led to a markedly improved synthesis of tritriptycene 9 and the first synthesis of undecaiptycene 14.
Chen, Yong-Shing↗
Expected antenna utilization and overload
The trade-offs between the number of antennas at Deep Space Network (DSN) Deep-Space Communications Complex and the fraction of continuous coverage provided to a set of hypothetical spacecraft, assuming random placement of the space craft passes during the day. The trade-offs are fairly robust with respect to the randomness assumption. A sample result is that a three-antenna complex provides an average of 82.6 percent utilization of facilities and coverage of nine spacecraft that each have 8-hour passes, whereas perfect phasing of the passes would yield 100 percent utilization and coverage. One key point is that sometimes fewer than three spacecraft are visible, so an antenna is idle, while at other times, there aren't enough antennas, and some spacecraft do without service. This point of view may be useful in helping to size the network or to develop a normalization for a figure of merit of DSN coverage.
Posner, Edward C.↗