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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Drought Conditions Maximize the Impact of High-Frequency Flow Variations on Thermal Regimes and Biogeochemical Function in the Hyporheic Zone

Anthropogenic activities, such as dam operations, often induce larger and more frequent stage fluctuations than those occurring in natural rivers. However, the long-term impact of such flow variations on thermal and biogeochemical dynamics of the associated hyporheic zone (HZ) is poorly understood. A heterogeneous, two-dimensional thermo-hydro-biogeochemical model revealed an important interaction between high-frequency flow variations and watershed-scale hydrology. High-frequency stage fluctuations had their strongest thermal and biogeochemical impacts when the mean river stage was low during fall and winter. An abnormally thin snowpack in 2015, however, created a low river stage during summer and early fall, whereby high-frequency stage fluctuations caused the HZ to be warmer than usual. Furthermore, this study provided the scientific basis to assess the potential ecological consequences of the high-frequency flow variations in a regulated river, as well as guidance on how to maximize the potential benefits—or minimize the drawbacks—of river regulation to river ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Biogeochemical Equilibrium Responses to Maximal Productivity in High Nutrient Low Chlorophyll Regions

Whether ocean iron fertilization in high nutrient low chlorophyll (HNLC) regions is a practical geoengineering strategy to combat climate warming has been debated because the fate of absorbed carbon by the ocean remains unclear. Here, we use an optimized oceanic biogeochemical inverse model to explore the equilibrium responses to increased productivity in major HNLC regions. We find that an overall downward shift of nutrients and carbon from the surface and intermediate to the deep waters with maximal productivity in the HNLC Southern Ocean (SO), North Pacific (NP) and eastern equatorial Pacific (EP). The efficiency of soft tissue pump is increased by 37.8%, 2.7% and 5.4% in the SO, EP and NP simulation while atmospheric CO 2 concentration is drawn down by 45.1, 3.4 and 6.7 ppm, respectively. Meanwhile, global mean oxygen is decreased by 21.1%, 1.3% and 2.4% in the SO, EP and NP simulation, accompanied by an expansion of oxygen minimum zones by 400%, 26% and 63%, respectively. Our study indicates that iron fertilization has the potential to be an effective geoengineering approach to mitigate climate warming but also has a strong impact on the development of ocean hypoxia.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Exchange coupling torque in ferrimagnetic Co/Gd bilayer maximized near angular momentum compensation temperature

Highly efficient current-induced motion of chiral domain walls was recently demonstrated in synthetic antiferromagnetic (SAF) structures due to an exchange coupling torque (ECT). The ECT derives from the antiferromagnetic exchange coupling through a ruthenium spacer layer between the two perpendicularly magnetized layers that comprise the SAF. Here we report that the same ECT mechanism applies to ferrimagnetic bi-layers formed from adjacent Co and Gd layers. In particular, we show that the ECT is maximized at the temperature T A where the Co and Gd angular momenta balance each other, rather than at their magnetization compensation temperature T M . The current induced velocity of the domain walls is highly sensitive to longitudinal magnetic fields but we show that this not the case near T A . Our studies provide new insight into the ECT mechanism for ferrimagnetic systems. The high efficiency of the ECT makes it important for advanced domain wall based spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Maximizing ion accessibility in MXene-knotted carbon nanotube composite electrodes for high-rate electrochemical energy storage

Improving the accessibility of ions in the electrodes of electrochemical energy storage devices is vital for charge storage and rate performance. In particular, the kinetics of ion transport in organic electrolytes is slow, especially at low operating temperatures. Herein, we report a new type of MXene-carbon nanotube (CNT) composite electrode that maximizes ion accessibility resulting in exceptional rate performance at low temperatures. The improved ion transport at low temperatures is made possible by breaking the conventional horizontal alignment of the two-dimensional layers of the MXene Ti 3 C 2 by using specially designed knotted CNTs. The large, knot-like structures in the knotted CNTs prevent the usual restacking of the Ti 3 C 2 flakes and create fast ion transport pathways. The MXene-knotted CNT composite electrodes achieve high capacitance (up to 130 F g -1 (276 F cm -3 )) in organic electrolytes with high capacitance retention over a wide scan rate range of 10 mV s -1 to 10 V s -1 . This study is also the first report utilizing MXene-based supercapacitors at low temperatures (down to -60 °C).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Maximization of thermal conductance at interfaces via exponentially mass-graded interlayers

Here, we propose a strategy to potentially best enhance interfacial thermal transport through solid–solid interfaces by adding nano-engineered, exponentially mass-graded intermediate layers. This exponential design rule results in a greater enhancement than a linearly mass-graded interface. By combining calculations using non-equilibrium Green's functions (NEGF) and non-equilibrium molecular dynamics (NEMD), we investigated the role of impedance matching and anharmonicity in the enhancement in addition to geometric parameters such as the number of layers and the junction thickness. Our analysis shows that the effect on thermal conductance is dominated by the phonon thermalization through anharmonic effects, while elastic phonon transmission and impedance matching play a secondary role. In the harmonic limit, increasing the number of layers results in greater elastic phonon transmission at each individual boundary, countered by the decrease of available conducting channels. Consequently, conductance initially increases with number of layers due to improved bridging, but quickly saturates. The presence of slight anharmonic effects (at very low temperature, T = 2 K) turns the saturation into a monotonically increasing trend. Anharmonic effects can further facilitate interfacial thermal transport through the thermalization of phonons at moderate temperatures. At high temperature, however, the role of anharmonicity as a facilitator of interfacial thermal transport reverses. Strong anharmonicity introduces significant intrinsic resistance, overruling the enhancement in thermal conduction at the boundaries. It follows that at a particular temperature, there exists a corresponding junction thickness at which thermal conductance is maximized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optimal operation and sizing of pumped thermal energy storage for net benefits maximization

Abstract Current trends in the modern grid are leading to the development and deployment of energy storage to help integrate increasing variable renewable energy sources into the grid. This paper studies a pumped thermal energy storage (PTES) system for multiple grid services including energy arbitrage, frequency regulation, spinning and non‐spinning reserve, and resource adequacy. Optimal dispatch methods are proposed for individual services as well as value stacking from multiple services to maximize the economic benefits. Assessment results demonstrate the superiority of value stacking. Specifically, the study shows the maximum revenue from an individual grid service with a 30‐MWh PTES system was $522,520, while the value stacking could increase the benefits to $678,477. In addition, sensitivity analyses were conducted to explore the cost‐effectiveness of a PTES system with different combinations of power transfer limits and energy capacity. It was found that the power transfer limit had a greater impact than the energy capacity on the benefits. The proposed method could help determine the optimal duration of a future PTES system.

25 ENERGY STORAGE↗
DOE OSTI2020

An Entropy-Maximization Approach to Automated Training Set Generation for Interatomic Potentials

Machine learning-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of empirical potentials. Given their generic functional forms, the transferability of these potentials is highly dependent on the quality of the training set, the generation of which can be highly labor-intensive. Good training sets should at once contain a very diverse set of configurations while avoiding redundancies that incur cost without providing benefits. We formalize these requirements in a local entropy-maximization framework and propose an automated sampling scheme to sample from this objective function. We show that this approach generates much more diverse training sets than unbiased sampling and is competitive with hand-crafted training sets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Proof-of-concept of a reinforcement learning framework for wind farm energy capture maximization in time-varying wind

Here, we present a proof-of-concept distributed reinforcement learning framework for wind farm energy capture maximization. The algorithm we propose uses Q-Learning in a wake-delayed wind farm environment and considers time-varying, though not yet fully turbulent, wind inflow conditions. These algorithm modifications are used to create the Gradient Approximation with Reinforcement Learning and Incremental Comparison (GARLIC) framework for optimizing wind farm energy capture in time-varying conditions, which is then compared to the FLOw Redirection and Induction in Steady State (FLORIS) static lookup table wind farm controller baseline.

17 WIND ENERGY↗
DOE OSTI2022

Maximal absorption in ultrathin TiN films for microbolometer applications

Ultrathin light absorbers present a viable route toward improving the specific detectivity and response time of microbolometers. However, for an ultrathin film to absorb light efficiently, the dielectric function of the film and its thickness must satisfy strict requirements. Here we experimentally demonstrate an average absorptance of 48% ± 2.5% in the 8–13 μm (769–1250 cm -1 ) spectral range for 10 nm thick titanium nitride (TiN), a value bordering on the 50% fundamental absorptance limit for a suspended thin film. The heat capacity per unit area of this absorber is only 1.2 × 10 -6 J/K/cm 2 , which is beneficial for improving the response time of a microfabricated bolometer. We also show that a sufficient condition for reaching maximal absorption in an ultrathin film is that ε" $\gg$ |ε'|.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutron source reconstruction using a generalized expectation–maximization algorithm on one-dimensional neutron images from the Z facility

Magnetized Liner Inertial Fusion experiments have been performed at the Z facility at Sandia National Laboratories. These experiments use deuterium fuel, which produces 2.45 MeV neutrons on reaching thermonuclear conditions. To study the spatial structure of neutron production, the one-dimensional imager of neutrons diagnostic was fielded to record axial resolved neutron images. In this diagnostic, neutrons passing through a rolled edge aperture form an image on a CR-39-based solid state nuclear track detector. In this report we present a modified generalized expectation–maximization algorithm to reconstruct an axial neutron emission profile of the stagnated fusion plasma. We validate the approach by comparing the reconstructed neutron emission profile to an x-ray emission profile provided by a time-integrated pinhole camera.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Maximizing efficiency of dataset compression for machine learning potentials with information theory

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Maximized lateral inhibition in paired magnetic domain wall racetracks for neuromorphic computing

Lateral inhibition is an important functionality in neuromorphic computing, modeled after the biological neuron behavior that a firing neuron deactivates its neighbors belonging to the same layer and prevents them from firing. In most neuromorphic hardware platforms lateral inhibition is implemented by external circuitry, thereby decreasing the energy efficiency and increasing the area overhead of such systems. Recently, the domain wall—magnetic tunnel junction (DW-MTJ) artificial neuron is demonstrated in modeling to be intrinsically inhibitory. Without peripheral circuitry, lateral inhibition in DW-MTJ neurons results from magnetostatic interaction between neighboring neuron cells. However, the lateral inhibition mechanism in DW-MTJ neurons has not been studied thoroughly, leading to weak inhibition only in very closely-spaced devices. This work approaches these problems by modeling current- and field- driven DW motion in a pair of adjacent DW-MTJ neurons. We maximize the magnitude of lateral inhibition by tuning the magnetic interaction between the neurons. The results are explained by current-driven DW velocity characteristics in response to an external magnetic field and quantified by an analytical model. Dependence of lateral inhibition strength on device parameters is also studied. Finally, lateral inhibition behavior in an array of 1000 DW-MTJ neurons is demonstrated. Our results provide a guideline for the optimization of lateral inhibition implementation in DW-MTJ neurons. Finally, with strong lateral inhibition achieved, a path towards competitive learning algorithms such as the winner-take-all are made possible on such neuromorphic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

An expectation–maximization framework for comprehensive prediction of isoform-specific functions

Advances in RNA sequencing technologies have achieved an unprecedented accuracy in the quantification of mRNA isoforms, but our knowledge of isoform-specific functions has lagged behind. There is a need to understand the functional consequences of differential splicing, which could be supported by the generation of accurate and comprehensive isoform-specific gene ontology annotations. We present isoform interpretation, a method that uses expectation–maximization to infer isoform-specific functions based on the relationship between sequence and functional isoform similarity. We predicted isoform-specific functional annotations for 85 617 isoforms of 17 900 protein-coding human genes spanning a range of 17 430 distinct gene ontology terms. Comparison with a gold-standard corpus of manually annotated human isoform functions showed that isoform interpretation significantly outperforms state-of-the-art competing methods. We provide experimental evidence that functionally related isoforms predicted by isoform interpretation show a higher degree of domain sharing and expression correlation than functionally related genes. We also show that isoform sequence similarity correlates better with inferred isoform function than with gene-level function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Regulating off-centering distortion maximizes photoluminescence in halide perovskites

Abstract Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress, fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here, using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength (>180 nm/GPa) in the highly distorted halide perovskites [CH3NH3GeI3, HC(NH2)2GeI3, and CsGeI3]. Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH3+ with Cs+ to control the distortion in (CH3NH3)1-xCsxGeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of CsGeI3 further tunes the distortion to the optimal value at 0.7 GPa, which maximizes the emission with a 10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

halide perovskites↗
DOE OSTI2026

Small-𝑥 behavior in QCD from maximal entanglement and conformal invariance

Recent evidence suggests that, at small Bjorken 𝑥, QCD evolution drives the proton into a state of maximal entanglement. If the evolution kernel is assumed to be conformally invariant—as is the case for the Balitsky-Fadin-Kuraev-Lipatov equation—we can describe it by a conformal field theory. Moreover, the central charge 𝑐 of the corresponding conformal field theory emerges as the key parameter governing the 𝑥 dependence of both the entanglement entropy and the structure function. Here we apply the exact Bethe ansatz methods to the quantum spin chain dual to Lipatov’s high energy effective action to extract the central charge of the theory, and find that 𝑐 = 1. This implies the ∼𝑥 −1/3 small 𝑥 behavior for the structure function—the prediction that can be tested at the forthcoming Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions

Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in L 1 0 transition metal compounds. MAE contributions from throughout the Brillouin zone are obtained using magnetic force theorem calculations with and without perturbation theory. The results from both methods agree with each other, and both reflect features of the Fermi surface. The intrasublattice and intersublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the intersublattice contribution varies among compounds, and that its amplitude may be significant, suggesting MAE can not be resolved accurately in a single-ion manner. The results are further validated by scaling spin-orbit-coupling strength in density functional theory. Altogether, this realistic tight-binding method provides an effective approach to evaluate and analyze MAE while retaining the accuracy of corresponding first-principles methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Entanglement maximization in low-energy neutron-proton scattering

The entanglement properties of neutron-proton scattering are investigated using a measure that counts the number of entangled pairs produced by the action of a scattering operator on a given initial neutron-proton state. All phase shifts relevant for scattering at laboratory energies up to 350 MeV are used. Entanglement is found to depend strongly on the initial state. Entanglement is maximized in very low energy scattering if the initial spin state is | ↑ ↓ >, but not if the initial state is | ↑ ↑ > . At such energies the Hamiltonian obeys Wigner SU(4) symmetry, and an entanglement maximum is a sign of that symmetry. At higher energies the angular dependence of entanglement is strong and the entanglement is large for many scattering angles. Furthermore, the tensor force is shown to play a significant role in producing entanglement at laboratory kinetic energies greater than about 50 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Maximally local two-nucleon interactions at N 3 LO in Δ -less chiral effective field theory

We present new maximally local two-nucleon interactions derived in Δ -less chiral effective field theory up to next-to-next-to-next-to-leading order ( N 3 LO ), which include all contact and pion-exchange contributions to the nuclear Hamiltonian up to this order. Our interactions are fit to nucleon-nucleon phase shifts using a Bayesian statistical approach, and explore a wide cutoff range from 0.6 – 0.9 fm ( ≈ 660 – 440 MeV ). These interactions can be straightforwardly employed in quantum Monte Carlo methods, such as the auxiliary field diffusion Monte Carlo method. Together with local three-nucleon forces, calculations with these new interactions will provide improved benchmarks for the structure of atomic nuclei and serve as crucial input to analyses of astrophysical phenomena of neutron stars, such as binary neutron-star mergers. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗