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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 19 records

A computational fluid dynamics model to estimate local quantities in firebrand char oxidation

Firebrand burning is a complex phenomenon that is influenced by several parameters which are difficult to fully explore experimentally. Computational fluid dynamics models capable of predicting local quantities are essential for accurate prediction of char oxidation in firebrands. This article presents a computational fluid dynamics model to estimate firebrand mass loss, diameter change, and surface temperature during char oxidation. The model was validated using previously conducted wind tunnel experiments. These experiments were conducted for firebrands of two different aspect ratios, which were arranged in three different configurations (single, horizontal array, and vertical array), and for four different wind speeds (0.5, 1, 1.5, and 2 m/s). The computational fluid dynamics results were compared with a previous 1 D model. In all the test cases, the computational fluid dynamics model predicted the physical phenomena with significantly improved accuracy compared to a 1 D model. The char oxidation model presented in this article can be coupled with other models to study firebrand generation and trajectory, biomass pyrolysis, fluidized bed reactors, and coal combustion.

Engineering↗

Evaluation of Hydrogen Storage Quantity Limits for Safety Requirements

As hydrogen storage facilities increase in size and capacity, it may be necessary to evaluate codes and standards that regulate hydrogen, especially in relation to allowable aggregate quantities. Existing regulations for other substances with comparable hazards such as oxygen, natural gas, and petroleum were reviewed; most fuels do not have aggregate quantity limits despite sometimes having individual tank capacity restrictions or limits for certain non-industrial, indoor, or small-scale applications. This precedent suggests that specifying a hydrogen quantity limit may not be necessary. Several possible methods for identifying an appropriate limit are presented to illustrate different approaches for a limit basis. These methods are based on overall risk, or the specific consequences inflicted by a jet fire or an explosion on people and infrastructure. However, these example metrics tend to require assumptions about potential leak sizes, suggesting that a general aggregate quantity limit would be difficult to justify without more system-specific requirements.

08 HYDROGEN↗

Statistical Survey of Magnetic Flux Integral Quantities in Saturn's Magnetosphere

Magnetic flux integral quantities (e.g., flux tube entropy, flux tube content) are conserved quantities under the frozen-in assumption. The change of these quantities often indicates the violation of the frozen-in condition (e.g., interchange instability). In this study, we combine the Cassini CAPS and CHEMS moments data with a steady-state magnetic field model (i.e., the Caudal model) to estimate the flux tube mass and flux tube entropy in Saturn's magnetosphere. Our statistical survey found that the flux tube mass rapidly decreases with radial distance away from Saturn in the inner magnetosphere and roughly levels out in the middle magnetosphere. This indicates that the radial transport processes could occur via a double-reconnection process in the inner magnetosphere, while the radial transport processes appear to be more advective in the middle magnetosphere. Notice that Saturn's magnetosphere is stabilized by a radially increasing profile of flux tube entropy and destabilized by a radially decreasing profile of flux tube content. In this study, we also estimate the expected penetration location by using the flux tube interchange stability formalism developed by Southwood and Kivelson (1987, https://doi.org/10.1029/ja092ia01p00109). The results show that flux tube entropy can play a crucial role in braking the injections, while the flux tube content has a relatively smaller influence on the injected flux tube, being consistent with our previous case study by Wing et al. (2022, https://doi.org/10.3847/1538-4357/ac85b2).

Ma, Xuanye [Embry-Riddle Aeronautical University, ↗

Correlations of conserved quantities at finite baryon density

Correlations involving the seven conserved quantities, namely energy, baryon number, electric charge, strangeness, and the three components of momentum, give rise to correlations in heavy-ion collisions. Through the utilization of a simple one-dimensional hydrodynamic model, we calculate the evolution of the entire 7×7 matrix of correlations as a function of relative spatial rapidity. This comprehensive analysis accounts for finite baryon density, which results in off-diagonal correlations between the charge-related quantities and the energy-momentum quantities. These correlations in coordinate space are subsequently transformed into correlations in momentum space using statistical weighting. As a result, the entire matrix of correlations is revealed to be highly sensitive to the equation of state, viscosity, and diffusivity.

Equations of state of nuclear matter↗

Data-driven estimates for light-quark-connected and strange-plus-disconnected hadronic g − 2 window quantities

A number of discrepancies have emerged between lattice computations and data-driven dispersive evaluations of the RBC/UKQCD intermediate-window-hadronic contribution to the muon anomalous magnetic moment. It is therefore interesting to obtain data-driven estimates for the light-quark-connected and strange-plus-disconnected components of this window quantity, allowing for a more detailed comparison between the lattice and data-driven approaches. The aim of this paper is to provide these estimates, extending the analysis to several other window quantities, including two windows designed to focus on the region in which the two-pion contribution is dominant. Clear discrepancies are observed for all light-quark-connected contributions considered, while good agreement with lattice results is found for strange-plus-disconnected contributions to the quantities for which corresponding lattice results exist. The largest of these discrepancies is that for the RBC/UKQCD intermediate window, where, as previously reported, our data-driven result, a μ W 1 , lqc = 198.9 ( 1.1 ) × 10 − 10 , is in significant tension with the results of 8 different recent lattice determinations. Our strategy is the same as recently employed in obtaining data-driven estimates for the light-quark-connected and strange-plus-disconnected components of the full leading-order hadronic vacuum polarization contribution to the muon anomalous magnetic moment. Updated versions of those earlier results are also presented, for completeness. Published by the American Physical Society 2024

Benton, Genessa (ORCID:0009000515763654)↗

Production, isolation, and shipment of clinically relevant quantities of astatine-211: A simple and efficient approach to increasing supply

The alpha emitter astatine-211 ( 211 At) is a promising candidate for cancer treatment based on Targeted Alpha (α) Therapy (TAT). A small number of facilities, distributed across the United States, are capable of accelerating α-particle beams to produce 211 At. However, challenges remain regarding strategic methods for shipping 211 At in a form adaptable to advanced radiochemistry reactions and other uses of the radioisotope. Purpose: Our method allows shipment of 211 At in various quantities in a form convenient for further radiochemistry. Procedures: For this study, a 3-octanone impregnated Amberchrom® CG300M resin bed in a column cartridge was used to separate 211 At from the bismuth matrix on site at the production accelerator (Texas A&M) in preparation for shipping. Aliquots of 6 M HNO 3 containing up to ≈2.22 GBq of 211 At from the dissolved target were successfully loaded and retained on columns. Exempt packages (<370 MBq) were shipped to a destination radiochemistry facility, University of Texas MD Anderson Cancer Center, in the form of a convenient air-dried column. Type A packages have been shipped overnight to University of Alabama at Birmingham. Main findings: Air-dried column hold times of various lengths did not inhibit simple and efficient recovery of 211 At. Solution eluted from the column was sufficiently high in specific activity to successfully radiolabel a model compound, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (1), with 211 At. The method to prepare and ship 211 At described in this manuscript has also been used to ship larger quantities of 211 At a greater distance to University of Alabama at Birmingham. Principal conclusions: The successful proof of this method paves the way for the distribution of 211 At from Texas A&M University to research institutions and clinical oncology centers in Texas and elsewhere. Finally, use of this simple method at other facilities has the potential increase the overall availability of 211 At for preclinical and clinical studies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗

Comparison of wind-farm control strategies under realistic offshore wind conditions: wake quantities of interest

Wind-farm control strategies aim to increase the efficiency, and therefore lower the levelized cost of energy, of wind farms. This is done by using turbine settings such as the yaw angle, blade pitch angles, or generator torque to manipulate the wake that negatively affects downstream turbines in the farm. Two inherently different wind-farm control methods have been identified in the literature: wake steering (WS) and active wake mixing (AWM). As one of two companion papers focused on understanding practical aspects of these two wind-farm control strategies using large-eddy simulation (LES), we below analyze the wake quantities of interest for a single wind turbine performing WS and AWM, while the companion article (Frederik et al., 2025) focuses on turbine quantities of interest including power and structural loads for the same computational setup and also includes two-turbine arrays with full and partial wake overlap. The simulations, which are based in the LES solver AMR-Wind, are tailored to have inflow conditions representative of measurements from a site off the East Coast of the US, including with strong veer and low turbulence. The turbine, which is modeled in OpenFAST and coupled to the LES, is the IEA 15 MW, an open-source offshore design. After presenting an overview of the wake recovery for the different wake-control cases, the analysis probes the fluid-dynamic causes for the different performance of the arrays reported in the companion article by examining control volumes around the wakes and the budget of the mean-flow kinetic energy (MKE) within these volumes. In the high veer environment considered, the MKE recovery is dominated by mean convection, and this is shown to especially benefit the WS strategy when a neighboring turbine is directly downstream: there is ≈65 % more available power for a downstream turbine than in the baseline case, and this power is gained primarily through mean convection on the left-tip and top-tip faces of the control volume. However, the case with imperfect knowledge of the exact wind direction favors the pulse-type AWM strategy, largely because of ≈9 % increased turbulent entrainment from aloft versus the baseline that could be related to an apparent resistance to skewing in the pulsed wake. The general reduced effectiveness of helix-type and other individual-pitch-based AWM strategies for inflow with high veer and low turbulence as reported in the companion paper is due, in part, to low magnitudes of phase-averaged turbulent entrainment. Two main findings of this study are thus that veer has a significant impact on the effectiveness of different wake-control strategies and that pulse-type AWM may be a useful strategy when the objective is power maximization in realistic, offshore flow environments with imperfect knowledge of the exact wake overlap position on the downstream turbine.

17 WIND ENERGY↗

Comparison of wind farm control strategies under realistic offshore wind conditions: turbine quantities of interest

Abstract. Wind farm flow control is a strategy to increase the efficiency and therefore lower the levelized cost of energy of a wind farm. This is done using turbine settings such as the yaw angle, blade pitch angles, or generator torque to manipulate the flow behind the turbine, affecting downstream turbines in the farm. Two inherently different wind farm flow control methods have been identified in the literature: wake steering and wake mixing. This paper focuses on comparing the turbine quantities of interest between these methods for a simple two-turbine wind farm setup, while a companion article (Brown et al., 2025) focuses on the wake quantities of interest for a single wind turbine setup. Both papers use the same set of wind farm simulations based on high-fidelity large-eddy simulations (LESs) coupled with OpenFAST turbine models. First, precursor simulations are executed in order to match wind conditions measured with lidars in an offshore wind farm off the east coast of the USA. These measurements show general wind conditions that exhibit substantially higher vertical wind shear and veer than any of the LES studies performed with wind farm flow control strategies currently available in the literature. The precursors are used to evaluate the effectiveness of the control methods. In the LES, the wind veer leads to highly skewed wakes, which have considerable influence on the power uplift of wind farm flow control strategies. In addition to a baseline controller, four different control strategies, each of which uses either pitch or yaw control, are performed on the upstream turbine of a simple two-turbine wind farm. Assuming that the wind direction is known and constant over time, the simulations show that wake steering is generally the superior wind farm flow control strategy, considering both wind farm power production and turbine damage equivalent loads when substantial wind veer is present. This result is consistent over different wind speeds and wind directions. On the other hand, for similar wind conditions with lower veer, wake mixing was found to yield the highest power production, although at the expense of generally higher loads. This leads us to conclude that the effect of wind veer, which has so far not usually been considered, can not be neglected when determining the optimal wind farm flow control strategy.

17 WIND ENERGY↗

Impact of nutritional history, prey quality, and quantity on grazing and photophysiological responses in the mixoplanktonic dinoflagellate Karenia brevis

The mixotrophic toxic dinoflagellate Karenia brevis forms red tides almost annually along Florida's Gulf coast. We hypothesize that the nutritional status and abundance of its prey, the picocyanobacterium Synechococcus , will affect its feeding rates and growth responses, with implications for bloom dynamics. This study investigated how prey nutritional quality and quantity (absolute and relative) impact grazing rates by K. brevis initially exponentially growing and in nitrogen (N)-limited conditions, and how grazing, in turn, affects the photophysiological responses of predator and prey. Prey quality was manipulated by providing Synechococcus grown under different ratios of N : phosphorus (P). Synechococcus quality did not significantly affect ingestion rates (measured as prey death rate) but grazing rates increased with increasing prey : grazer ratios (R 2 = 0.7). Compared to control, the growth of exponentially growing grazers doubled when Synechococcus was provided, whereas there was no growth enhancement when Synechococcus of varying qualities was provided to N-limited, chemostat-seeded grazers. Despite this doubled growth, 15 N labeling of the prey and nanoscale secondary ion mass spectrometry (nanoSIMS) detected low Synechococcus -N transfer into grazer biomass after 3 d (< 1% on a cell basis). This suggests the potential of grazers benefiting from alternative N sources (e.g., microbiome-N) or other constituents (e.g., vitamins or metals) not measured in this study. Prey photosynthetic efficiency declined under grazing conditions, demonstrating that grazers can directly affect prey abundance through grazing and indirectly affect prey photophysiology, potentially via allelopathy, supporting previous findings of an inverse relationship between grazers and prey along the Florida Gulf Coast.

Ahn, So Hyun [Univ. of Maryland, Cambridge, MD (Un↗

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗

Online and Scalable Data Compression Pipeline with Guarantees on Quantities of Interest

Data compression is becoming critical for data-intensive scientific applications. Scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). Prior work has shown that a pipeline can be built to guarantee error on the primary data (PD) within user-defined bounds and achieve near-floating point QoI errors. In this paper, we present novel computational approaches for accelerating the pipeline and demonstrate results that enable concurrent execution of compression in parallel with the simulation nodes. This allows compression, including the writing of the required compression data, for the previous time step to be completed while the simulation proceeds with the current time step. Overall, the approach presented in this paper results in a 6–8 times improvement in computational overhead compared to previous work. These results were obtained using data generated by a large-scale fusion code called XGC, which produces hundreds of terabytes of data in a single day.

Banerjee, Tania↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

Error-controlled Progressive Retrieval of Scientific Data under Derivable Quantities of Interest

The unprecedented amount of scientific data has introduced heavy pressure on the current data storage and transmission systems. Progressive compression has been proposed to mitigate this problem, which offers data access with on-demand precision. However, existing approaches only consider precision control on primary data, leaving uncertainties on the quantities of interest (QoIs) derived from it. In this work, we present a progressive data retrieval framework with guaranteed error control on derivable QoIs. Our contributions are three-fold. (1) We carefully derive the theories to strictly control QoI errors during progressive retrieval. Our theory is generic and can be applied to any QoIs that can be composited by the basis of derivable QoIs proved in the paper. (2) We design and develop a generic progressive retrieval framework based on the proposed theories, and optimize it by exploring feasible progressive representations. (3) We evaluate our framework using five real-world datasets with a diverse set of QoIs. Experiments demonstrate that our framework can faithfully respect any user-specified QoI error bounds in the evaluated applications. This leads to over 2.02× performance gain in data transfer tasks compared to transferring the primary data while guaranteeing a QoI error that is less than 1E-5.

Wu, Xuan↗

QProR: An Efficient Framework for Quantity-of-Interest Based Progressive Retrieval with Guaranteed Error Control

Scientific applications generate an unprecedented volume of data, overwhelming the network and file systems’ bandwidth and posing challenges for efficient and scalable data retrieval and analysis. Progressive data compression offers a promising solution by enabling on-demand retrieval at reduced size. However, existing progressive methods either fail to bound the errors in essential quantities of interest (QoIs) derived from raw data or suffer from suboptimal retrieval efficiency. In this work, we propose QProR, an efficient QoI-based progressive framework that optimizes progressive retrieval for target QoIs. Our key contributions include: (1) a systematic framework that integrates error-controlled lossy compressors with bitplane encoding while decoupling the two processes for high flexibility and adaptability; (2) a novel weighted bitplane encoding method which incorperates QoI knowledge into data refactoring to enhance retrieval efficiency; (3) an optimized retrieval strategy that accounts for the varying impacts of different variables on multivariate QoIs; (4) comprehensive evaluations using six real-world datasets from multiple scientific applications and thorough comparisons against state of the arts. Experimental results demonstrate that QProR achieves up to 80.38% reduction in the retrieval size under the same requested QoI error tolerance, when compared with the best-performing existing methods. When transferring 384 GB of scientific data to remote sites, QProR delivers up to 1.68 × speedup in the end-to-end data transfer performance.

Li, Wenbo [University of Kentucky]↗

Carbon Dioxide Pressure and Catalyst Quantity Dependencies in Artificial Photosynthesis of Hydrocarbon Chains on Nanostructured Co/CoO Surfaces

In this study, we investigated the influence of pressure and the quantity of Co/CoO catalyst on an artificial photosynthesis process that converts CO 2 and H 2 O into hydrocarbons (C n H 2n+2 , where n ≤ 18). The adsorption of CO 2 and H 2 O on Co/CoO surfaces proved to be pivotal in this photo-catalytic reaction. Photoexcited carbon dioxide and water molecules ((CO 2 )* and (H 2 O)*) generated by illuminating the catalyst surface led to the formation of alkene hydrocarbon molecules with carbon numbers following an approximate Poisson distribution. The optimal pressure was found to be 0.40 MPa. Pressure less than 0.40 MPa resulted in low CO 2 adsorption, impeding excitation for photosynthesis. At greater pressure, oil/wax accumulation on Co/CoO surfaces hindered CO 2 adsorption, limiting further photosynthesis reactions. The average number of carbon atoms in the hydrocarbons and hydrocarbon yield were correlated. The amount of Co/CoO was also found to affect the hydrocarbon yield. Our study contributes to the understanding of Co/CoO-catalyzed photosynthesis and suggests that an open-flow system could potentially enhance the productivity of long-chain hydrocarbons.

59 BASIC BIOLOGICAL SCIENCES↗

Understanding the Influence of Chain Architecture on the Transport Quantities of Polymer Electrolytes with Covalently Bonded Anions

Here, we use a combination of experiments and coarse-grained molecular dynamics simulations to elucidate the structure–property relationships in polymer electrolytes obtained by the copolymerization of poly(vinyl ethylene carbonate─lithium styrene bis(trifluoromethanesulfonyl)imide) or p(VEC-LiSTFSI). Experiments show that the conductivity reduces with increasing anion (i.e., STFSI) fraction on the chain, and the cation transference number (t + ) is found to be dependent on the anion fraction. Furthermore, a significant fraction of unpolymerized VEC monomers are observed. Since it is inherently difficult to experimentally control the chain architecture and the amount of unpolymerized VEC in these systems, we perform coarse-grained molecular dynamics simulations on model polymer systems with different chain architectures to mimic the plausible experimental systems. Specifically, we look at the differences in transference numbers arising from (i) a random copolymer of VEC and STFSI monomers; (ii) a blend of VEC-STFSI copolymer with VEC monomers; and (iii) a ternary blend of the VEC homopolymer, STFSI homopolymers, and VEC monomers. The ternary blend model demonstrates the closest resemblance with the experimental transference numbers and diffusivities. The lithium diffusivity obtained from the coarse-grained models with VEC monomers (plasticizers) is about 1.5 times that of the model without VEC monomers, showing that the plasticizing effect of VEC monomers is modest. We rationalize the experimental observations based on aggregate and cluster analyses obtained from molecular simulations. This work reveals that polymer electrolyte chain architecture and plasticizers can critically influence the transport properties, and these parameters should be considered when designing single ion conducting polymeric electrolytes.

cluster distribution↗