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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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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Measuring success for a future vision: Defining impact in science gateways/virtual research environments

Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standards in cloud computing platforms, web service architectures, data management tools and cybersecurity. We also present a number of technology advances that could be incorporated in next-generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual Research Environment Interest Group (VRE-IG) of the Research Data Alliance. Thus, community-driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

HIPLZ: Enabling performance portability for exascale systems

While heterogeneous computing has emerged as a dominant trend in current and future High-Performance Computing (HPC) systems, it is also widely recognized that this shift has led to increased software complexity due to a proliferation of programming systems for different heterogeneous processors. One such example is the Heterogeneous-Compute Interface for Portability from AMD (HIP ), which is composed of a C Runtime API and C++ Kernel Language. Many HPC applications will likely use HIP on future exascale systems (e.g., Frontier and El Capitan), but HIP currently only targets AMD and NVIDIA processors. This limitation creates challenges for users who would also like to run their applications on exascale systems based on other architectures (e.g., Aurora, which is based on Intel hardware) that are currently not targeted by HIP . In this paper, we introduce the design and implementation of HIPLZ , a compiler and runtime system that uses the Intel Level Zero API to support HIP on Intel GPU architectures. We discuss the design of HIPLZ , derived from HIPCL (an implementation of HIP on top of OpenCL ), and portability issues that occur from using the Level Zero runtime as a backend. We evaluate our implementation by running several performance benchmarks and mini-apps written in HIP on Intel architectures using HIPLZ . Our results show that this approach provides competitive performance relative to Intel's OpenCL implementations on Intel Gen9 and UHD Graphics 770 GPUs, while providing good coverage of features needed by HPC applications. Overall, this approach is a promising demonstration of enabling performance portability for exascale systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Photoinduced Trans-to-cis Phase Transition of Polycrystalline Azobenzene at Low Irradiance Occurs in the Solid State

The ability to produce large-scale, reversible structural changes in a variety of materials by photoexcitation of a wide variety of azobenzene derivatives has been recognized for almost two decades. Because photoexcitation of trans-azobenzene produces the cis-isomer in solution, it has generally been inferred that the macroscopic structural changes occurring in materials are also initiated by a similar large-amplitude trans-to-cis isomerization. This paper provides the first demonstration that a trans-to-cis photoisomerization occurs in polycrystalline azobenzene, and is consistent with the previously hypothesized nature of the trigger in the photoactuated mechanisms of the materials in question. It is also demonstrated that under low irradiance, trans-to-cis isomerization occurs in the solid (not via a pre-melted phase); and the presence of the cis-isomer thus lowers the melting point of the sample, providing a liquid phase. A variety of experimental techniques were employed, including X-ray diffraction measurements of polycrystalline azobenzene during exposure to laser irradiation and fluorescence measurements of the solid sample. Finally, a practical consequence of this work is that it establishes trans-azobenzene as an easily obtainable and well-defined control for monitoring photoinduced structural changes in X-ray diffraction experiments, using easily accessible laser wavelengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu-SSZ-13

The influence of the copper ion exchange protocol on SCR activity of SSZ-13 is quantified. Using the same parent SSZ-13 zeolite, four exchange protocols are used to assess how exchange protocol impacts metal uptake and SCR activity. Large differences in the SCR activity, nearly 30 percentage points at 160 °C at constant copper content, are observed for different exchange protocols implying that different exchange protocols lead to different copper species. Hydrogen temperature programmed reduction on selected samples and infrared spectroscopy of CO binding corroborates this conclusion as the reactivity at 160 °C correlates with the intensity of the IR band at 2162 cm -1 . DFT-based calculations show that such an IR assignment is consistent with CO adsorbed on a Cu(I) cation within an eight-membered ring. This work shows that SCR activity can be influenced by the ion exchange process even when different protocols lead to the same metal loading. Perhaps most interesting, a protocol used to generate Cu-MOR for methane to methanol studies led to the most active catalyst both on a unit mass or unit mole copper basis. This points to a yet not recognized means to tailor catalyst activity as the open literature is silent on this issue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Millisecond Phase Transition Kinetics of Lyotropic Liquid Crystalline Nanoparticles Observed by Time‐Resolved Small Angle X‐ray Solution Scattering

This study investigates the dynamic behavior of lyotropic liquid crystal nanoparticles (LCNPs), which are widely recognized for their applications in drug delivery. By employing nanosecond near‐infrared laser pulse‐induced temperature jump (T‐jump) and time‐resolved X‐ray solution scattering, the structural dynamics of phase transitions in phytantriol‐based cubosomes and hexosomes are revealed. Both cubosome and hexosome LCNPs undergo phase transitions into noncrystalline phases at high temperatures. Their phase transition kinetics, occurring within milliseconds (ms) and involving one intermediate structure, are captured. Additionally, the reverse self‐assembly processes of LCNPs were observed, occurring on the timescale of a few hundred ms. To our knowledge, this is the first observation of LCNP T‐jump induced phase transitions on the ms timescale and their reverse self‐assembly. These findings provide valuable insights into the LCNP phase transition processes, with potential implications for drug delivery applications.

Chemistry↗
DOE OSTI2025

Thermodynamic Framework for Water in Deep Eutectic Solvents and Ionic Liquids

Water is widely recognized as critical to the tunability and electrochemical stability of nonaqueous solvents such as deep eutectic solvents (DESs) and ionic liquids (ILs). Traditionally, the water content of these solvents has been controlled by either drying or adding small amounts of water to control their bulk properties to meet specific application requirements. The total water content by itself, does not provide sufficient information about the chemical reactivity and molecular interactions within DES– and IL–water mixtures. In this concept article, water activity is highlighted as a thermodynamically more rigorous descriptor to quantify the influence of the co‐solvent water on DES– and IL–water mixtures. Water activity relates measurable physical properties, such as vapor pressure, density, viscosity, electrochemical stability, and conductivity of DESs and ILs to the underlying molecular interactions between their components. Furthermore, water activity of DESs and ILs correlates with changes in local solvent structures and thermodynamic excess properties, including excess molar volume, enthalpy, and Gibbs energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Iridium-based Catalysts for Electrocatalytic Water Splitting

We report that chemical energy conversion/storage through water splitting for hydrogen production has been recognized as the ideal solution to the transient nature of renewable energy sources. Solid polymer electrolyte (SPE) water electrolysis is one of the most practical ways to produce pure H2. Electrocatalysts are key materials in the SPE water electrolysis. At anode side, electrode materials catalyzing the oxygen evolution reaction (OER) require properties. Among the reported materials, only iridium presents high activity and is more stable. In this article, an application overview of single iridium metal and its oxide catalysts; binary, ternary and multi-component catalysts of iridium oxides; and supported composite catalysts for the OER in SPE water electrolysis is presented. Two main strategies to improve the activity of an electrocatalyst system, i.e., increasing the number of active sites and the intrinsic activity of each active site were reviewed with detailed examples. Finally, the challenges and perspectives in this field are also discussed.

25 ENERGY STORAGE↗
DOE OSTI2021

Soil organic carbon is not just for soil scientists: measurement recommendations for diverse practitioners

Soil organic carbon (SOC) regulates terrestrial ecosystem functioning, provides diverse energy sources for soil microorganisms, governs soil structure, and regulates the availability of organically bound nutrients. Investigators in increasingly diverse disciplines recognize how quantifying SOC attributes can provide insight about ecological states and processes. Today, multiple research networks collect and provide SOC data, and robust, new technologies are available for managing, sharing, and analyzing large data sets. Here, we advocate that the scientific community capitalize on these developments to augment SOC data sets via standardized protocols. We describe why such efforts are important and the breadth of disciplines for which it will be helpful, and outline a tiered approach for standardized sampling of SOC and ancillary variables that ranges from simple to more complex. We target scientists ranging from those with little to no background in soil science to those with more soil-related expertise, and offer examples of the ways in which the resulting data can be organized, shared, and discoverable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Plant responses to elevated CO 2 under competing hypotheses of nitrogen and phosphorus limitations

Abstract The future ecosystem carbon cycle has important implications for biosphere‐climate feedback. The magnitude of future plant growth and carbon accumulation depends on plant strategies for nutrient uptake under the stresses of nitrogen (N) versus phosphorus (P) limitations. Two archetypal theories have been widely acknowledged in the literature to represent N and P limitations on ecosystem processes: Liebig's Law of the Minimum (LLM) and the Multiple Element Limitation (MEL) approach. LLM states that the more limiting nutrient controls plant growth, and commonly leads to predictions of dramatically dampened ecosystem carbon accumulation over the 21st century. Conversely, the MEL approach recognizes that plants possess multiple pathways to coordinate N and P availability and invest resources to alleviate N or P limitation. We implemented these two contrasting approaches in the E3SM model, and compiled 98 in situ forest N or P fertilization experiments to evaluate how terrestrial ecosystems will respond to N and P limitations. We find that MEL better captured the observed plant responses to nutrient perturbations globally, compared with LLM. Furthermore, LLM and MEL diverged dramatically in responses to elevated CO 2 concentrations, leading to a two‐fold difference in CO 2 fertilization effects on Net Primary Productivity by the end of the 21st century. The larger CO 2 fertilization effects indicated by MEL mainly resulted from plant mediation on N and P resource supplies through N 2 fixation and phosphatase activities. This analysis provides quantitative evidence of how different N and P limitation strategies can diversely affect future carbon and nutrient dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Phylogenetic relationships and phylogeography of relevant lineages within the complex Campanulaceae family in Macaronesia

Abstract Macaronesia has long been recognized as a natural model for studying evolutionary processes in plant diversification. Several studies have attempted to focus on single lineages, and few have covered the diversification of a family across all the archipelagos. We used a comprehensive sample to clarify the phylogenetic relationships and the biogeographic history of the Macaronesian Campanulaceae. Hypotheses related to the colonization of these archipelagos will be used to examine the diversification patterns of different lineages. We sequenced the ITS region and six cp DNA markers ( atpB , matK , petD , rbcL , trnL‐F , and psbA‐trnH ) from 10 Campanulaceae species, including seven endemic species in Macaronesia. The phylogeny of these taxa was reconstructed using maximum parsimony, maximum likelihood, and Bayesian inference. To study the relationships within each lineage, haplotype networks were calculated using NeighborNet and TCS algorithms. Moreover, data were combined with fossil information to construct time‐calibrated trees for the Macaronesian Campanulaceae species. The phylogenetic analyses are largely congruent with current taxon circumscriptions, and all the endemic genera formed monophyletic clades, namely Azorina in Azores; Musschia in Madeira; and Campanula in Cape Verde. The Azorina clade and the Cape Verde endemic Campanula may share a common ancestor in North Africa, and the divergence was dated ca. 12.3 million years ago (Mya). The divergence of the Musschia clade began in the Pliocene ca. 3.4 Mya. Moreover, several examples of intraspecific variation were revealed among the native species with a clear geographic structured patterns, suggesting that cryptic diversity might exist within the native Macaronesian Campanulaceae when compared to the close mainland taxa (e.g., Campanula erinus , Trachelium caeruleum ), but additional studies are needed to support the molecular data. This study highlights the power of combining data (e.g., phylogeny and divergence times, with species distribution data) for testing diversification hypotheses within the unique Macaronesian flora, providing useful information for future conservation efforts.

Menezes, Tiago↗
DOE OSTI2019

Grassland harvesting alters ant community trophic structure: An isotopic study in tallgrass prairies

Disturbances have long been recognized as important forces for structuring natural communities but their effects on trophic structure are not well understood, particularly in terrestrial systems. This is in part because quantifying trophic linkages is a challenge, especially for small organisms with cryptic feeding behaviors such as insects, and often relies on conducting labor-intensive feeding trials or extensive observations in the field. In this study, we used stable isotopes of carbon and nitrogen to examine how disturbance (annual biomass harvesting) in tallgrass prairies affected the trophic position, trophic range, and niche space of ants, a widespread grassland consumer. We hypothesized that biomass harvest would remove important food and nesting resources of insects thus affecting ant feeding relationships and trophic structure. We found shifts in the feeding relationships inferred by isotopic signatures with harvest. In particular, these shifts suggest that ants within harvest sites utilized resources at lower trophic levels (possibly plant-based resources or herbivores), expanded trophic breadth, and occupied different niche spaces. Shifts in resource use following harvest could be due to harvest-mediated changes in both the plant and arthropod communities that might affect the strength of competition or alter plant nitrogen availability. Because shifts in resource use alter the flow of nutrients across the food web, disturbance effects on ants could have ecosystem-level consequences through nutrient cycling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Influence of weather on gobbling activity of male wild turkeys

Gobbling activity of Eastern wild turkeys (Meleagris gallopavo silvestris; hereafter, turkeys) has been widely studied, focusing on drivers of daily variation. Weather variables are widely believed to influence gobbling activity, but results across studies are contradictory and often equivocal, leading to uncertainty in the relative contribution of weather variables to daily fluctuations in gobbling activity. Previous works relied on road-based auditory surveys to collect gobbling data, which limits data consistency, duration, and quantity due to logistical difficulties associated with human observers and restricted sampling frames. Development of new methods using autonomous recording units (ARUs) allows researchers to collect continuous data in more locations for longer periods of time, providing the opportunity to delve into factors influencing daily gobbling activity. We used ARUs from 1 March to 31 May to detail gobbling activity across multiple study sites in the southeastern United States during 2014–2018. We used state-space modeling to investigate the effects of weather variables on daily gobbling activity. Our findings suggest rainfall, greater wind speeds, and greater temperatures negatively affected gobbling activity, whereas increasing barometric pressure positively affected gobbling activity. Therefore, when using daily gobbling activity to make inferences relative to gobbling chronology, reproductive phenology, and hunting season frameworks, stakeholders should recognize and consider the potential influences of extended periods of inclement weather.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Carbon dynamics of river corridors and the effects of human alterations

Research in stream metabolism, gas exchange, and sediment dynamics indicates that rivers are an active component of the global carbon cycle and that river form and process can influence partitioning of terrestrially derived carbon among the atmosphere, geosphere, and ocean. Here we develop a conceptual model of carbon dynamics (inputs, outputs, and storage of organic carbon) within a river corridor, which includes the active channel and the riparian zone. The exchange of carbon from the channel to the riparian zone represents potential for storage of transported carbon not included in the “active pipe” model of organic carbon (OC) dynamics in freshwater systems. The active pipe model recognizes that river processes influence carbon dynamics, but focuses on CO2 emissions from the channel and eventual delivery to the ocean. We also review how human activities directly and indirectly alter carbon dynamics within river corridors. We propose that dams create the most significant alteration of carbon dynamics within a channel, but that alteration of riparian zones, including the reduction of lateral connectivity between the channel and riparian zone, constitutes the most substantial change of carbon dynamics in river corridors. We argue that the morphology and processes of a river corridor regulate the ability to store, transform, and transport OC, and that people are pervasive modifiers of river morphology and processes. The net effect of most human activities, with the notable exception of reservoir construction, appears to be that of reducing the ability of river corridors to store OC within biota and sediment, which effectively converts river corridors to OC sources rather than OC sinks. We conclude by summarizing knowledge gaps in OC dynamics and the implications of our findings for managing OC dynamics within river corridors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Tailoring Binder Molecular Weight to Enhance Slurry-Cast NMC Cathodes for Sulfide Solid-State Batteries

We demonstrate for the first time the critical influence of binder molecular weight on the performance of slurry-cast lithium nickel manganese cobalt oxide (NMC) cathodes in sulfide-based all-solid-state batteries (SSBs). SSBs are increasingly recognized as a safer and potentially more efficient alternative to traditional Li-ion batteries, owing to the superior ionic conductivities and inherent safety features of sulfide solid electrolytes. However, the integration of high-voltage NMC cathodes with sheet-type sulfide solid electrolytes presents significant fabrication challenges. Our findings reveal that higher molecular weight binders not only enhance the discharge capacity and cycle life of these cathodes but also ensure robust adhesion and structural integrity. By optimizing binder molecular weights, we effectively shield the active materials from degradation and mechanical stress, significantly boosting the functionality and longevity of SSBs. These results underscore the paramount importance of binder properties in advancing the practical application of high-performance all-solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Electrochemical Detection of SNP in Human Mitochondrial DNA Using Cyclic Primer Extension with Biotinylated Nucletides and Enzymatic Labeling at Disposable Pencil Graphite Electrodes

Abstract A novel method of SNP typing in human mitochondrial DNA utilizing enzymatic labeling and electrochemical detection at disposable pencil graphite electrodes is described. The procedure is based on amplification of DNA stretches by cyclic primer extension (PEx) of SNP‐specific diagnostic primers in a mixture of biotinylated and natural nucleotides. The diagnostic primers are designed to recognize, by its 3'‐terminal nucleotide, the SNP‐site in target template. Under optimized conditions of the PEx reaction, efficient polymerase synthesis of biotin‐labeled strands takes place only in the case of full complementarity between the diagnostic primer and the target SNP site. There is also benefit from introducing many biotin molecules per extended DNA strand, resulting in another level of signal amplification. After adsorption of biotinylated PEx products at the electrode surface, streptavidin‐alkaline phosphatase conjugate was bound to the biotin tags, 1‐naphthol was enzymatically produced and electrochemically detected. Several critical steps and parameters of the assay, including termination of 3’‐OH ends of residual amplification primers, temperature for annealing of diagnostic primers, relative amount of biotinylated deoxynucleoside triphosphate in the PEx mixture and number of PEx cycles were optimized in this study to attain best SNP resolution, and reduction of time needed for the analysis.

Plucnara, Medard↗
DOE OSTI2020

Analysis of different operating strategies of thermal energy storage with radiant cooling system

Thermal energy storage systems in building cooling applications have been explored extensively as a peak load-shifting technology. Thermal energy storage performance has been recognized and studied from an energy cost-savings point of view because of peak-valley price differences, but not many studies have been conducted from an energy savings viewpoint. This study experimentally investigates the performance of the energy storage-retrofitted to a ceiling-type radiant cooling system. To study the performance, a water-based storage system was designed and developed for an academic office building equipped with a radiant cooling system. The water in the storage tank was cooled to a certain storage temperature in the nighttime, and the same water was used during the daytime for meeting the cooling load. Different combinations of charging and discharging schedules were analyzed. The key objective of the study was to achieve energy savings and energy-cost savings simultaneously. This objective was accomplished by identifying the major factors contributing to the energy consumption of the storage-retrofitted cooling system and devising novel operating strategies, leading to an enhanced energy savings potential. Two operating strategies comprising 24 operating scenarios were compared and the storage was used to dispatch the load for 3 hours of the day as a full storage unit. Results showed that in hot and dry climate conditions, using the storage with the radiant cooling system offered energy savings of 3% to 14%. The energy-cost analysis was also performed using a time-of-day electricity tariff plan. The energy-cost savings varied from 17.5% to 22.4% for these operating scenarios.

25 ENERGY STORAGE↗
DOE OSTI2023

Mapping existing wellbore locations to compare technical risks between onshore and offshore CCS activities in Texas

Carbon dioxide capture and geologic storage (CCS; geologic sequestration) is a promising technology for reducing anthropogenic greenhouse gas emissions to the atmosphere from industrial point sources. Aspects of CCS have been investigated for over two decades, and many large- and small-scale geologic storage field demonstration projects are now underway globally. Interest in offshore CCS has been increasing in recent years (e.g., European Union, Australia, Japan, and the United States). Deep geologic storage in offshore settings is analogous to onshore CCS activities in many respects (i.e., geologic and geotechnical aspects), but is distinct from previously explored seabed sediment CO 2 storage) or deep marine dissolution). Given the large subsurface geologic storage volumes available in offshore settings, much discussion of offshore CCS is focused on the benefits and risks of such activity compared to onshore settings. Similar to onshore settings, existing (legacy) wells likely present the most direct migration pathway and largest risk of noncontainment in offshore settings. As part of current studies to evaluate geologic storage options in offshore settings along the Texas coast and greater Gulf of Mexico (GoM), mapping of the geographic distribution and ages of wells in a region containing coastal counties and extending 30 miles offshore Texas indicates that both well spatial density and well age decrease moving from onshore to offshore. Results suggest reduced risk of leakage owing to more rigorous and documented well completion and abandonment practices for these generally younger wells (although many are decades old). A result of decreased well density is that larger areas are available for leasing for CCS projects that avoid legacy wells altogether (> 1 mile from any existing well). The one-mile designation is used as an arbitrary convention, and while it is recognized that this is smaller than a typical area of review (AoR) for permitting, each site will have a different AoR radius for consideration. Finally, the combination of large subsurface storage volumes under control of a single landowner and reduced risks from legacy wells makes offshore CCS attractive in the GoM.

58 GEOSCIENCES↗
DOE OSTI2019

Spatio-temporal heterogeneity in soil water stable isotopic composition and its ecohydrologic implications in semiarid ecosystems

Spatio-temporal heterogeneity in soil water content is recognized as a common phenomenon, but heterogeneity in the hydrogen and oxygen isotope composition of soil water, which can reveal processes of water cycling within soils, has not been well studied. New advances are being driven by measurement approaches allowing sampling with high density in both space and time. Using in situ soil water vapour probe techniques, combined with conventional soil and plant water vacuum distillation extraction, we monitored the hydrogen and oxygen stable isotopic composition of soil and plant waters at paired sites dominated by grasses and Gambel's oak ( Quercus gambelii ) within a semiarid montane ecosystem over the course of a growing season. We found that sites spaced only 20 m apart had profoundly different soil water isotopic and volumetric conditions. We document patterns of depth- and time-explicit variation in soil water isotopic conditions at these sites and consider mechanisms for the observed heterogeneity. We found that soil water content and isotopic variability were damped under Q. gambelii , perhaps due in part to hydraulic redistribution of deep soil water or groundwater by Q. gambelii in these soils relative to the grass-dominated site. We also found some support for H isotope discrimination effects during water uptake by Q. gambelii . In this ecosystem, the soil water content was higher than that at the neighbouring Grass site, and thus, 25% more water was available for transpiration by Q. gambelii compared with the Grass site. This work highlights the role of plants in governing soil water variation and demonstrates that they can also strongly influence the isotope ratios of soil water. The resulting fine-scale heterogeneity has implications for the use of isotope tracers to study soil hydrology and evaporation and transpiration fluxes to improve understanding of water cycling through the soil–plant–atmosphere continuum.

54 ENVIRONMENTAL SCIENCES↗