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An asynchronous traversal engine for graph-based rich metadata management

Rich metadata in high-performance computing (HPC) systems contains extended information about users, jobs, data files, and their relationships. Property graphs are a promising data model to represent heterogeneous rich metadata flexibly. Specifically, a property graph can use vertices to represent different entities and edges to record the relationships between vertices with unique annotations. The high-volume HPC use case, with millions of entities and relationships, naturally requires an out-of-core distributed property graph database, which must support live updates (to ingest production information in real time), low-latency point queries (for frequent metadata operations such as permission checking), and large-scale traversals (for provenance data mining). Among these needs, large-scale property graph traversals are particularly challenging for distributed graph storage systems. Most existing graph systems implement a "level synchronous" breadth-first search algorithm that relies on global synchronization in each traversal step. This performs well in many problem domains; but a rich metadata management system is characterized by imbalanced graphs, long traversal lengths, and concurrent workloads, each of which has the potential to introduce or exacerbate stragglers (i.e., abnormally slow steps or servers in a graph traversal) that lead to low overall throughput for synchronous traversal algorithms. Previous research indicated that the straggler problem can be mitigated by using asynchronous traversal algorithms, and many graph-processing frameworks have successfully demonstrated this approach. Such systems require the graph to be loaded into a separate batch-processing framework instead of being iteratively accessed, however. In this work, we investigate a general asynchronous graph traversal engine that can operate atop a rich metadata graph in its native format. We outline a traversal-aware query language and key optimizations (traversal-affiliate caching and execution merging) necessary for efficient performance. We further explore the effect of different graph partitioning strategies on the traversal performance for both synchronous and asynchronous traversal engines. Our experiments show that the asynchronous graph traversal engine is more efficient than its synchronous counterpart in the case of HPC rich metadata processing, where more servers are involved and larger traversals are needed. Furthermore, the asynchronous traversal engine is more adaptive to different graph partitioning strategies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

2018 LDRD Annual Report (Argonne National Laboratory)

Argonne National Laboratory’s Laboratory Directed Research and Development (LDRD) program encourages the development of novel technical concepts, enhances the Laboratory’s research and development (R&D) capabilities, and enables pursuit of strategic laboratory goals. Argonne’s LDRD projects are proposal based and peer reviewed, supporting ideas that require advanced exploration so they can be sufficiently developed to pursue support through normal programmatic channels. Among the aims of the projects supported by the LDRD program are the establishment of engineering proofs of principle, assessment of design feasibility for prospective facilities, development of instrumentation or computational methods or systems, and discoveries in fundamental science and exploratory development. All LDRD projects have demonstrable ties to one or more of the science, energy, environment, and national security missions of the U.S. Department of Energy (DOE) and its National Nuclear Security Administration (NNSA), and many are also relevant to the missions of other federal agencies that sponsor work at Argonne. A natural consequence of the more “applied” type projects is their concurrent relevance to industry. The LDRD program is managed in overarching portfolios, each containing multiple projects each fiscal year. The LDRD Prime portfolio is further divided into strategic focus areas aligned with Argonne’s strategic plan. The largest component of Argonne’s program is LDRD Prime, which emphasizes R&D explicitly aligned with Laboratory major initiatives in support of Argonne’s strategic plan. The choice of Focus Areas under the LDRD Prime component reflects the major initiatives; the state of development of relevant technical fields; the potential value of advancing those fields to DOE/NNSA and the nation; and the compatibility of the fields with existing facilities, capabilities, and staff expertise at Argonne. Focus Areas with projects that ended in FY18 are: Advanced Computing, Biological and Environmental Science Capability Development, Energy Manufacturing Science and Engineering, Hard X-ray Sciences, Materials and Chemistry, Securing Energy and Critical Resources, and The Universe as Our Laboratory (ULab).

99 GENERAL AND MISCELLANEOUS↗

Light-Modulated Self-Assembly of Synthetic Nanotubes

Artificial biomolecular polymers with the capacity to respond to stimuli are emerging as a key component to the development of living materials and synthetic cells. Here, in this work, we demonstrate artificial DNA tubular nanostructures that form in response to light in a dose-dependent manner. These nanotubes assemble from programmable DNA tile motifs that are engineered to include a UV-responsive domain so that UV irradiation activates nanotube self-assembly. We demonstrate that the nanotube formation speed can be tuned by adjusting the UV dose. We then couple the light-dependent activation of tiles with RNA transcription, making it possible to control nanotube formation via concurrent physical and biochemical stimuli. Finally, we illustrate how UV activation effectively controls nanotube assembly in confinement as a rudimentary stimulus-responsive cytoskeletal system that can achieve various conformations in a minimal synthetic cell. This study contributes new tile designs that are immediately useful to building biomolecular scaffolds with controllable dynamics in response to multiple stimuli.

DNA nanotechnology↗

Method of producing gaseous products using a downflow reactor

Reactor systems and methods are provided for the catalytic conversion of liquid feedstocks to synthesis gases and other noncondensable gaseous products. The reactor systems include a heat exchange reactor configured to allow the liquid feedstock and gas product to flow concurrently in a downflow direction. The reactor systems and methods are particularly useful for producing hydrogen and light hydrocarbons from biomass-derived oxygenated hydrocarbons using aqueous phase reforming. The generated gases may find used as a fuel source for energy generation via PEM fuel cells, solid-oxide fuel cells, internal combustion engines, or gas turbine gensets, or used in other chemical processes to produce additional products. The gaseous products may also be collected for later use or distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Core/Shell-Like Localized Emission at Atomically Thin Semiconductor–Au Interface

Localized emission in atomically thin semiconductors has sparked significant interest as single-photon sources. Despite comprehensive studies into the correlation between localized strain and exciton emission, the impacts of charge transfer on nanobubble emission remains elusive. Here, in this paper, we report the observation of core/shell-like localized emission from monolayer WSe 2 nanobubbles at room temperature through near-field studies. By altering the electronic junction between monolayer WSe 2 and the Au substrate, one can effectively adjust the semiconductor to metal junction from a Schottky to an Ohmic junction. Through concurrent analysis of topography, potential, tip-enhanced photoluminescence, and a piezo response force microscope, we attribute the core/shell-like emissions to strong piezoelectric potential aided by induced polarity at the WSe 2 –Au Schottky interface which results in spatial confinement of the excitons. Our findings present a new approach for manipulating charge confinement and engineering localized emission within atomically thin semiconductor nanobubbles. These insights hold implications for advancing the nano and quantum photonics with low-dimensional semiconductors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Comparing facility-level methane emission rate estimates at natural gas gathering and boosting stations

Coordinated dual-tracer, aircraft-based, and direct component-level measurements were made at midstream natural gas gathering and boosting stations in the Fayetteville shale (Arkansas, USA). On-site component-level measurements were combined with engineering estimates to generate comprehensive facility-level methane emission rate estimates ('study on-site estimates (SOE)') comparable to tracer and aircraft measurements. Combustion slip (unburned fuel entrained in compressor engine exhaust), which was calculated based on 111 recent measurements of representative compressor engines, accounts for an estimated 75% of cumulative SOEs at gathering stations included in comparisons. Measured methane emissions from regenerator vents on glycol dehydrator units were substantially larger than predicted by modelling software; the contribution of dehydrator regenerator vents to the cumulative SOE would increase from 1% to 10% if based on direct measurements. Concurrent measurements at 14 normally-operating facilities show relative agreement between tracer and SOE, but indicate that tracer measurements estimate lower emissions (regression of tracer to SOE = 0.91 (95% CI = 0.83-0.99), R2 = 0.89). Tracer and SOE 95% confidence intervals overlap at 11/14 facilities. Contemporaneous measurements at six facilities suggest that aircraft measurements estimate higher emissions than SOE. Aircraft and study on-site estimate 95% confidence intervals overlap at 3/6 facilities. The average facility level emission rate (FLER) estimated by tracer measurements in this study is 17-73% higher than a prior national study by Marchese et al.

03 NATURAL GAS↗

Engineering 2‐Pyrone‐4,6‐Dicarboxylic Acid Production Reveals Metabolic Plasticity of Poplar

Woody biomass is a promising source of fermentable sugars for biofuels and bio-based chemicals, but its industrial use is limited by the costly biorefinery process. A viable strategy to reduce costs involves enhancing both biomass processability and the generation of high-value co-products. Here, we report the implementation of a synthetic metabolic pathway in Populus tremula × P. alba to produce 2-pyrone-4,6-dicarboxylic acid (PDC), a key building block for biodegradable plastics and high-performance materials. This artificial pathway—comprising microbial genes AroG, QsuB, PmdA, PmdB, and PmdC—enabled de novo PDC production in the stems of transgenic poplar. Pathway expression also induced substantial metabolic reprogramming and altered cell wall composition. These include the hyperaccumulation of simple phenolics like protocatechuic acid (PCA) and vanillic acid (VA), alongside reduced levels of p-hydroxybenzoic acid. A large portion of VA was ester-linked to cell wall lignin, while PCA was incorporated into the lignin backbone, forming novel benzodioxane units; concurrently, lignin in transgenic plants exhibited a drastic reduction in guaiacyl- and syringyl-units, with a notable increase in p-hydroxyphenyl-units. Hemicellulose content, particularly xylan, was also significantly increased. Moreover, expression of the PDC-pathway led to the formation of novel VA-derived suberin aromatics, enhancing suberization in bark and roots and improving salt stress tolerance. These changes led to improved saccharification efficiency, with up to 25% more glucose and 2.5 times xylose released from woody biomass. These results demonstrate the metabolic flexibility of poplar and highlight its potential for engineering cost-effective, stress-resilient bioenergy crops with enhanced biorefinery traits.

2-pyrone-4↗

Additively Manufactured Tamper Evident Container (TEC)

Researchers at Los Alamos National Laboratory have developed a tamper evident container (TEC) to secure a broad variety of items from adversarial disclosure and espionage accidents. The new technology uses additive-manufacturing (AM) techniques for the concurrent creation of a container and arbitrarily complex-shaped three-dimensional tamper-sensitive features within its walls that authenticate the package. Analog and encrypted digital boards safely stored inside the TEC permanently record the complete security history of the protected items. Los Alamos is seeking commercial partners interested in further development and engineering prototype work.

42 ENGINEERING↗

High Tensile Ductility and Strength in Dual-phase Bimodal Steel through Stationary Friction Stir Processing

The combination of high strength and good ductility are very desirable for advanced structural and functional applications. However, measures to enhance strength typically lead to ductility reduction due to their inverse correlation, nano-grained structures for an instance. Bi-modal grain structure is promising in this regard, but its realization is limited by multiple complex processing steps. Here, we demonstrate a facile single-step processing route for the development of bimodal grain structure in austenitic stainless steel, SS316L. The bimodal structure comprised of fine martensite grains (<500nm) sandwiched between coarse austenite grains (~10µm). The dual-phase bimodal structure demonstrated higher yield strength (~620MPa) compared to ultra-fine grain structure (~450MPa) concurrent with high uniform tensile ductility (~35%). These exceptional properties are attributed to unique dual-phase, bimodal grain structure which delayed the onset of plastic instability resulting in higher strength as well as larger uniform elongation and work-hardening rate. Our approach may be easily extended to a wide range of material systems to engineer superior performance.

36 MATERIALS SCIENCE↗

Highlights of X-Stack ExM Deliverable: MosaStore

This brief report highlights the experience gained with MosaStore, an exploratory part of the X-Stack project “ExM: System support for extreme-scale, many-task applications”. The ExM project proposed to use concurrent workflows supported by the Swift language and runtime as an innovative programming model to exploit parallelism in exascale computers. MosaStore aims to support this endeavor by improving storage support for workflow-based applications, more precisely by exploring the gains that can be obtained from co-designing the storage system and the workflow runtime engine. MosaStore has been developed primarily at the University of British Columbia.

97 MATHEMATICS AND COMPUTING↗

LANL: Weapons Infrastructure Briefing to Naval Reactors, July 18, 2017

Presentation slides address: The Laboratory infrastructure supports hundreds of high hazard, complex operations daily; LANL’s unique science and engineering infrastructure is critical to delivering on our mission; LANL FY17 Budget & Workforce; Direct-Funded Infrastructure Accounts; LANL Org Chart; Weapons Infrastructure Program Office; The Laboratory’s infrastructure relies on both Direct and Indirect funding; NA-50’s Operating, Maintenance & Recapitalization funding is critical to the execution of the mission; Los Alamos is currently executing several concurrent Line Item projects; Maintenance @ LANL; NA-50 is helping us to address D&D needs; We are executing a CHAMP Pilot Project at LANL; G2 = Main Tool for Program Management; MDI: Future Investments are centered on facilities with a high Mission Dependency Index; Los Alamos hosted first “Deep Dive” in November 2016; Safety, Infrastructure & Operations is one of the most important programs at LANL, and is foundational for our mission success.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

A new approach for measuring the carbon and oxygen content of atmospherically relevant compounds and mixtures

Abstract. Due to its complexity, gas- and particle-phase organic carbon in the atmosphere is often classified by its bulk physicochemical properties. However, there is a dearth of robust, moderate-cost approaches to measure the bulk chemical composition of organic carbon in the atmosphere. This is particularly true for the degree of oxygenation, which critically affects the properties and impacts of organic carbon but for which routine measurement approaches are lacking. This gap has limited the understanding of a wide range of atmospheric components, including particulate matter, the mass of which is monitored worldwide due to its health and environmental effects but the chemical characterization of which requires relatively high capital costs and complex operation by highly trained technical personnel. In this work, we demonstrate a new approach to estimate the mass of carbon and oxygen in analytes and mixtures that relies only on robust, moderate-cost detectors designed for use with gas chromatography. Organic compounds entering a flame ionization detector were found to be converted with approximately complete efficiency to CO2, which was analyzed downstream using an infrared detector to measure the mass of carbon analyzed. The ratio of the flame ionization detector (FID) signal generated to CO2 formed (FID∕CO2) was shown to be strongly correlated (R2=0.89) to the oxygen-to-carbon ratio (O∕C) of the analyte. Furthermore, simple mixtures of analytes behaved as the weighted average of their components, indicating that this correlation extends to mixtures. These properties were also observed to correlate well with the sensitivity of the FID estimated by structure activity relationships (quantified as the relative effective carbon number). The relationships between measured FID∕CO2, analyte O∕C, and FID sensitivity allow the estimation of one property from another with <15 % error for mixtures and <20 % error for most individual analytes. The approach opens the possibility of field-deployable, autonomous measurement of the carbon and oxygen content of particulate matter using time-tested, low-maintenance detectors, though such an application would require some additional testing on complex mixtures. With some instrumental modifications, similar measurements on gas-phase species may be feasible. Moreover, the potential expansion to additional gas chromatography detectors may provide concurrent measurement of other elements (e.g., sulfur, nitrogen).

42 ENGINEERING↗

Endpoint Evaluation for 200-PW-1 Operable Unit Soil Vapor Extraction, Hanford Site, Washington - 16478

On the Central Plateau of the Hanford Site in semi-arid southeast Washington State, the 216-Z-9 Trench, 216-Z-1A Tile Field, and 216-Z-18 Crib were used from 1955 to 1973 for soil column disposal of liquid wastes containing carbon tetrachloride. The geological setting underneath these disposal areas consists of an approximately 70 m thick vadose zone with a nominally 5 m thick low-permeability layer at a depth of 30 m. Infiltration of the liquid waste through the vadose zone to the groundwater was driven by the liquid volume introduced during disposal. Carbon tetrachloride readily volatilises in the vadose zone, making soil vapor extraction (SVE) the preferred remediation technology. Between 1992 and 2012, SVE recovered 80,107 kg of carbon tetrachloride from the vadose zone below the three waste sites. Of this total recovery, 93 percent was removed during the first 5 years of operations. The last 7 percent was recovered in the last 16 years of operation. In 2011, a final cleanup level of 100 ppmv for carbon tetrachloride in soil vapor was established in the record of decision for the 200-PW-1 Operable Unit, which includes the three carbon tetrachloride waste sites. The final cleanup decision specified that soil vapor concentrations and the cleanup level would be further refined and assessed in the future to ensure groundwater protection. A subsequent treatability test was conducted and the results were used to further refine the definition of vadose zone source conditions that are protective of groundwater. Based on this treatability test, predictions indicate that current and future vadose zone conditions will meet groundwater protection objectives. SVE operations were not performed in 2013, 2014, and 2015, and soil vapor concentrations in all SVE wells (and all but two monitoring probes installed using direct-push technology) remained below the 100 ppmv cleanup level during this time. SVE endpoint guidance was prepared in 2013 as a joint effort between Pacific Northwest National Laboratory, U.S. Army Corps of Engineers, and U.S. Environmental Protection Agency. This SVE guidance was used to develop a path forward for the 200-PW-1 Operable Unit SVE remedy. The guidance asks the following questions: 1. Are data collected to date adequate to support a well-defined conceptual site model? 2. Have remediation goals (cleanup levels) been defined? 3. Are environmental pathways and risk understood well enough to support site closeout? 4. Will remaining contamination in the vadose zone cause groundwater cleanup levels to be exceeded? If the answer to the first three questions is 'Yes', and the answer to the fourth question is 'No', then the site is ready for closure. At this time, the site has compiled appropriate information to answer these questions to support a remedy decision to terminate SVE operations. The U.S. Environmental Protection Agency recently provided concurrence that termination of SVE operations within the 200-PW-1 Operable Unit is appropriate. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

An Educational Program on Concentrated Solar Power and Heliostats for Power Generation and Industrial Processes

The objective of this project was to design and implement a comprehensive educational and applied research program in Concentrated Solar Thermal Power (CSTP) and heliostat technologies at Northeastern University. In alignment with the U.S. Department of Energy's Heliostat Consortium (HelioCon) goals, the project aimed to expand student and public understanding of CSTP systems while simultaneously contributing to workforce development and the broader decarbonization strategy. A particular emphasis was placed on integrating hands-on student design projects and publicly disseminating educational content relevant to CSTP systems. The project addressed a critical gap in renewable energy education: CSTP and heliostats, despite their importance in utility-scale solar energy, are rarely included in standard mechanical engineering programs. This project established new pathways for students to engage with the topic through the creation of a 4-credit graduate/senior elective course, development of five industry-facing short courses, and the inclusion of CSTP-based capstone design projects. Over two academic years, 36 students across six senior design teams developed and tested technologies such as deformable heliostats, beacon-based tracking systems, and solar-powered pyrolizers for biomass-to-biochar conversion. Concurrently, 30 undergraduate and graduate students were enrolled in the new academic course centered around CSTP principles. To ensure the relevance and accessibility of the short course content, the project team engaged with industry professionals, technical policy stakeholders, and potential course participants through structured surveys and informal consultations. Feedback from 28 respondents guided the structure, length, and delivery format of the courses - resulting in a modular design broken into five workshops. The feedback emphasized the need for flexible, asynchronous delivery and practical case studies, particularly in areas such as heliostat control, thermal storage, and solar fuel production. This engagement helped align the courses with the evolving knowledge demands of the renewable energy workforce and ensured that participants from both technical and policy backgrounds could meaningfully benefit from the material. The research and educational activities advanced the understanding of heliostat control systems, optical performance under misalignment, and thermal system integration in solar-driven pyrolysis applications. Methods and designs explored in this project proved to be both technically effective and economically feasible at the lab scale. Prototypes were constructed using commercially available components and custom-fabricated elements, demonstrating that meaningful performance improvements can be achieved with modest material and fabrication costs, supporting the feasibility of student-led research in this field. The public benefit of this project is twofold. First, it cultivates a pipeline of engineers trained to be familiar with CSTP principles, an essential workforce need identified by the Department of Energy for achieving its 2030 cost and deployment targets. Second, it contributes openly accessible educational materials, course content, and experimental frameworks to the broader community, enabling other institutions to adopt or adapt similar programming. Through outreach activities, curriculum integration, and technical exposure, this project contributes to a more informed and capable renewable energy workforce while supporting innovation in heliostat and CSTP system design. A new technical report is being prepared to document the development of the course and its outcomes, with plans to publish it in the ASME Open Access Journal of Engineering to ensure global accessibility, free of cost.

14 SOLAR ENERGY↗

Field-tunable valley coupling in a dodecagonal semiconductor quasicrystal

Quasicrystals are characterized by atomic arrangements having long-range order without periodicity. Van der Waals bilayers provide an opportunity to controllably vary the atomic alignment between two layers from a periodic moiré crystal to an aperiodic quasicrystal. Here, in this work, we reveal that in a dodecagonal WSe 2 quasicrystal, two separate valleys in separate layers are brought arbitrarily close in momentum space through higher-order Umklapp scatterings. A modest perpendicular electric field is then sufficient to induce strong interlayer valley hybridization, manifested as another hybrid excitonic doublet. Concurrently, we observe the disappearance of the trion that exists at low field, which we attribute to a modified spatial distribution of the wavefunction due to the quasicrystal potential. This is possibly a precursor to localization. Our findings highlight the ability of incommensurate systems to bring any pair of momenta into close proximity, thereby introducing opportunities for valley engineering.

electronic properties and materials↗

New Mechanism for Yield Point Phenomena

Yield point phenomena (YPP) are widely attributed to discrete dislocation locking by solute atmospheres. An alternate YPP mechanism was recently suggested by simulations of Ta single crystals without any influence of solutes or discrete dislocations. The general meso-scale (GM) simulations consist of crystal plasticity (CP) plus accounting for internal stresses of geometrically necessary dislocation content. GM predicted the YPP while CP did not, suggesting a novel internal stress mechanism. The predicted YPP varied with crystal orientation and boundary conditions, contrary to expectations for a solute mechanism. The internal stress mechanism was probed by experimentally deforming oligocrystal Ta samples and comparing the results with independent GM simulations. Strain distributions of the experiments were observed with high-resolution digital image correlation. A YPP stress–strain response occurred in the 0–2% strain range in agreement with GM predictions. Shear bands appeared concurrent with the YPP stress–strain perturbation in agreement with GM predictions. At higher strains, the shear bands grew at progressively slower rates in agreement with GM predictions. It was concluded that the internal stress mechanism can account for the existence of YPP in a wide variety of materials including ones where interstitial-dislocation interactions and dislocation transient avalanches are improbable. Furthermore, the internal stress mechanism is a CP analog of various micro-scale mechanisms of discrete dislocations such as pile-up or bow-out. It may operate concurrently with strain aging, or either mechanism may operate alone. A suggestion was made for a future experiment to answer this question.

42 ENGINEERING↗

Structurally Deformed MoS 2 for Electrochemically Stable, Thermally Resistant, and Highly Efficient Hydrogen Evolution Reaction

Abstract The emerging molybdenum disulfide (MoS 2 ) offers intriguing possibilities for realizing a transformative new catalyst for driving the hydrogen evolution reaction (HER). However, the trade‐off between catalytic activity and long‐term stability represents a formidable challenge and has not been extensively addressed. This study reports that metastable and temperature‐sensitive chemically exfoliated MoS 2 (ce‐MoS 2 ) can be made into electrochemically stable (5000 cycles), and thermally robust (300 °C) while maintaining synthetic scalability and excellent catalytic activity through physical‐transformation into 3D structurally deformed nanostructures. The dimensional transition enabled by a high throughput electrohydrodynamic process provides highly accessible, and electrochemically active surface area and facilitates efficient transport across various interfaces. Meanwhile, the hierarchically strained morphology is found to improve electronic coupling between active sites and current collecting substrates without the need for selective engineering the electronically heterogeneous interfaces. Specifically, the synergistic combination of high strain load stemmed from capillarity‐induced‐self‐crumpling and sulfur (S) vacancies intrinsic to chemical exfoliation enables simultaneous modulation of active site density and intrinsic HER activity regardless of continuous operation or elevated temperature. These results provide new insights into how catalytic activity, electrochemical‐, and thermal stability can be concurrently enhanced through the physical transformation that is reminiscent of nature, in which properties of biological materials emerge from evolved dimensional transitions.

Chen, Yen‐Chang↗