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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unconventional gate-induced superconductivity in transition-metal dichalcogenides

Superconductivity in few-layer semiconducting transition-metal dichalcogenides (TMDs) can be induced by field-effect doping through ionic-liquid gating. While several experimental observations have been collected over the years, a fully consistent theoretical picture is still missing. Here we develop a realistic framework that combines the predictive power of first-principles simulations with the versatility and insight of Bardeen-Cooper-Schrieffer gap equations to rationalize such experiments. The multivalley nature of semiconducting TMDs is taken into account, together with the doping- and momentum-dependent electron-phonon and Coulomb interactions. Consistently with experiments, we find that superconductivity occurs when the electron density is large enough that the 𝑄 valleys get occupied, as a result of a large enhancement of electron-phonon interactions. Despite being phonon driven, the superconducting state is predicted to be sensitive to Coulomb interactions, which can lead to the appearance of a relative sign difference between valleys and thus to a 𝑠 +− character. We discuss qualitatively how such scenario may account for many of the observed physical phenomena for which no microscopic explanation has been found so far, including in particular the presence of a large subgap density of states, and the sample-dependent dome-shaped dependence of 𝑇 𝑐 on accumulated electron density. Our results provide a comprehensive analysis of gate-induced superconductivity in semiconducting TMDs, and introduce an approach that will likely be valuable for other multivalley electronic systems, in which superconductivity occurs at relatively low electron density.

2-dimensional systems↗
DOE OSTI2018

Compiling Adiabatic Quantum Programs

We develop a non-cooperative game-theoretic model for the problem of graph minor-embedding to show that optimal compiling of adiabatic quantum programs in the sense of Nash equilibrium is possible.

Khan, Faisal Shah↗
DOE OSTI2025

Active Learning Surrogates for Integrating Electron Microscopy and Computational Insights from Simulations in Autonomous Experiments

Artificial Intelligence (AI) combined with simulations and experiments has great potential to accelerate scientific discovery across technology and pharmaceuticals. However, the gap between simulations and experiments is challenging due to disparities in time and scale, making it difficult to estimate properties like energy and electronic states from experiments, and to provide feedback based on theoretical insights.Our research addresses the challenge by developing unique deep kernel based surrogate models that learns from microscopic images, mapping structural features to energy differences from defect formation. We start with full-training using simulated images to determine optimal settings, establishing a baseline for active learning. Using these settings from the baseline, active learning is trained, and predicts structures along simulation trajectories based on uncertainty and energetic stability, thus reducing data requirements, simulation time and computational costs. The results demonstrate that the model achieves a low average error margin of approximately 0.03 meV, indicating good performance. To enhance feature extraction and reconstruction capabilities, we developed an autoencoder-decoder as additional surrogate to create latent space to capture essential features, enabling precise comparisons between simulations and experiments. The results from this model achieved a reconstruction loss of around 0.2 and accurately reconstructed molecular structures.Overall, this work advances the steering of experiments through computational simulations by employing a surrogate models that actively predicts the trajectories of structural evolution, achieving time-to-solution comparable to experimental measurements.

Saranathan, Gayathri [Hewlett-Packard]↗
DOE OSTI2019

Timestamp Shift Detection for Synchrophasor Data Based on Similarity Analysis between Relative Phase Angle and Frequency

Timestamp Shift (TS) in synchrophasor data can lead to false operation of synchrophasor-based wide-area monitoring, protection and control applications. The letter presents a method to detect TS of synchrophasor data based on similarity analysis between its own relative phase angle and frequency. Here, a linear correlation component, caused by TS, between relative phase angle and measured frequency is discovered via theoretical derivation. Then a detection method is developed utilizing this linear component for TS diagnosis. Firstly, system phase angle is leveraged as angle reference and then relative phase angle is calculated. Secondly, the correlation coefficient between relative phase angle and frequency is calculated for similarity analysis. Thirdly, the TS is detected via threshold criterion and corresponding time error is estimated. The effectiveness of this method is validated via experiments with actual synchrophasor data in FNET/Grideye.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Design and Simulation of a Novel Mechanical Power Take-Off for a Two-Body Wave Energy Point Absorber

In this paper, a two-body self-react wave energy converter with a novel mechanical Power Take-off (PTO) is introduced. The PTO rectifies the mechanical motion and regulates the flow with a mechanism called Mechanical Motion Rectifier (MMR), which converts the reciprocating motion of the ocean wave into unidirectional rotation of the generator. The overall system is analyzed in both time and frequency domain. In time domain, the piecewise non-linear dynamic model of the MMR PTO is derived, and parameters that could significantly influence the MMR property is extracted. By building the model into WEC-Sim, a time domain wave energy converter (WEC) simulation tool, to simulate and evaluate the performance of the PTO. In addition, the system is modelled as a two-body vibration system for frequency domain analysis in order to further investigate and optimize the proposed wave energy converter. The tunable parameters within the system, including the equivalent mass, the equivalent damping coefficient, and the PTO stiffness, are discussed based on the criteria of maximization of the total output power. To verify the theoretical analysis, a bench test prototype is developed and tested on a hydraulic test machine. The experimental results in line with the derived model and can be used for reasonable estimation on the output power of the proposed system in real ocean conditions.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Development of a multiphase equation of state for gallium with experiments and ab initio free-energy calculations

Here, we present a five-phase equation of state (EOS) for elemental gallium (Ga) that is developed using both experimental data and new theoretical predictions. Four experimentally observed solid phases (Ga-I, Ga-II, Ga-III, and Ga-IV) and one liquid phase are included. To improve our understanding of the thermal behavior of Ga and its phase boundaries under compression, we have performed ab initio density functional theory (DFT) free-energy calculations for the Ga-III and liquid phases, which enables us to determine the melt temperature to be 2214 ± 100 K at 110 GPa, extending significantly beyond the existing experimental melt data, which are limited to 25 GPa. In order to best describe the electron-thermal contribution, which dominates the liquid free energy at high temperatures, we have carried out averaged-atom-in-jellium DFT calculations to cover the entire temperature and density range of the EOS. The resulting multiphase Ga EOS is able to accurately reproduce a diverse variety of data, including known phase boundaries, the principal Hugoniot, low-pressure liquid isobars, and diamond-anvil-cell isotherm measurements at high pressures. It agrees more closely with key experimentally measured properties than other Ga EOS models targeted for high-pressure applications.

Wu, Christine J. [Lawrence Livermore National Labo↗
DOE OSTI2026

Few is different: deciphering many-body dynamics in mesoscopic quantum gases

Emergent macroscopic descriptions of matter, such as hydrodynamics, are central to our description of complex physical systems across a wide spectrum of energy scales. The conventional understanding of these many-body phenomena has recently been shaken by a number of experimental findings. Collective behavior of matter has been observed in mesoscopic systems, such as high-energy hadron–hadron collisions, or ultracold gases with only a few strongly interacting fermions. In such systems, the separation of scales between macroscopic and microscopic dynamics (at the heart of any effective theory) is inapplicable. To address the conceptual challenges that arise from these observations and explore the universality of emergent descriptions of matter, the EMMI Rapid Reaction Task Force was assembled. This document summarizes the RRTF discussions on recent theoretical and experimental advances in this rapidly developing field. Leveraging technological breakthroughs in the control of quantum systems, we can now quantitatively explore what it means for a system to exhibit behavior beyond the sum of its individual parts. In particular, the report highlights how the (in)applicability of hydrodynamics and other effective theories can be probed across three principal frontiers: the size frontier, the equilibrium frontier, and the interaction frontier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Models and Impacts of Science Research Experiences: A Review of the Literature of CUREs, UREs, and TREs

In efforts to increase scientific literacy and enhance the preparation of learners to pursue careers in science, there are growing opportunities for students and teachers to engage in scientific research experiences, including course-based undergraduate research experiences (CUREs), undergraduate research experiences (UREs), and teacher research experiences (TREs). Prior literature reviews detail a variety of models, benefits, and challenges and call for the continued examination of program elements and associated impacts. This paper reports a comprehensive review of 307 papers published between 2007 and 2017 that include CURE, URE, and TRE programs, with a special focus on research experiences for K–12 teachers. A research-supported conceptual model of science research experiences was used to develop a coding scheme, including participant demographics, theoretical frameworks, methodology, and reported outcomes. We summarize recent reports on program impacts and identify gaps or misalignments between goals and measured outcomes. The field of biology was the predominant scientific disciplinary focus. Findings suggest a lack of studies explicitly targeting 1) participation and outcomes related to learners from underrepresented populations, 2) a theoretical framework that guides program design and analysis, and, for TREs, 3) methods for translation of research experiences into K–12 instructional practices, and 4) measurement of impact on K–12 instructional practices.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

In situ measurement of velocity-stress sensitivity using crosswell continuous active-source seismic monitoring

The ability to characterize time-varying reservoir properties, such as the state of stress, has fundamental implications in subsurface engineering, relevant to geologic sequestration of CO 2 . Stress variation, here in the form of changes in pore fluid pressure, is one factor known to affect seismic velocity. Induced variations in velocity have been used in seismic studies to determine and monitor changes in the stress state. Previous studies conducted to determine velocity-stress sensitivity at reservoir conditions rely primarily on laboratory measurements of core samples or theoretical relationships. In this paper, we have developed a novel field-scale experiment designed to study the in situ relationship between pore-fluid pressure and seismic velocity using a crosswell continuous active-source seismic monitoring (CASSM) system. At the Cranfield, Mississippi, CO 2 sequestration field site, we actively monitored seismic response for five days with a temporal resolution of 5 min; the target was a 26 m thick injection zone at approximately 3.2 km depth in a fluvial sandstone formation (lower Tuscaloosa Formation). The variation of pore fluid pressure was obtained during discrete events of fluid withdrawal from one of the two wells and monitored with downhole pressure sensors. The results indicate a correlation between decreasing CASSM time delay (i.e., velocity change for a raypath in the reservoir) and periods of reduced fluid pore pressure. The correlation is interpreted as the velocity-stress sensitivity measured in the reservoir. This observation is consistent with published laboratory studies documenting a velocity ( V ) increase with an effective stress increase. A traveltime change ( d t ) of 0.036 ms is measured as the consequence of a change in pressure of approximately 2.55 MPa ( d P e ). For T = 13 ms total traveltime, the velocity-stress sensitivity is d V / V / d P e = d t / T / d P e = 10.9 × 10 - 4 / MPa . Finally, the overall results suggest that CASSM measurements represent a valid technique for in situ determination of velocity-stress sensitivity in field-scale monitoring studies.

58 GEOSCIENCES↗
DOE OSTI2019

Study of Fluctuations in Undulator Radiation in the IOTA Ring at Fermilab [Slides]

Quantitative theoretical model for the experiment from was developed and verified in an independent experiment in IOTA. It helped corroborate a model of intrabeam scattering in IOTA. The agreement is expected to improve in the future. It was shown that along with measurements of longitudinal bunch size the fluctuations can be used to measure transverse bunch size in some cases (e.g., in IOTA). Improvements as compared to the similar experiment: Better precision due to using the comb filter with one-turn delay and the special noise subtraction algorithm. In IOTA, fluctuations were two orders of magnitude smaller. Fluctuations data were collected for different values of bunch charge. The transition from Poisson statistics to Super-Poisson statistics was observed in undulator radiation for the first time.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Graphynes, two-dimensional carbon lattices combining sp 1 and sp 2 hybridized atoms, were predicted theoretically more than three decades ago, but few structures have been realized to date. These carbons are believed to possess remarkable mechanical and electronic properties, including high charge carrier mobilities comparable to those in graphene (10 4 to 10 5 cm 2 V -1 s -1 ). Unlike graphene, certain graphynes are predicted to be intrinsic semiconductors. Among these intriguing structures, γ-graphyne stands out as the structurally simplest and most symmetric sp 1 /sp 2 lattice. γ-Graphyne was first theorized in 1987. In contrast with graphene, γ-graphyne will be a semiconductor with a small band gap suitable for fabrication of electronic devices. This solves one of the fundamental problems of carbon-based electronics, the necessity for inducing a band gap in graphene. γ-Graphyne has the potential to form the basis for the next generation of carbon-based electronics operating at speeds unattainable by traditional silicon chips. Unlike silicon, γ-graphyne is a direct band gap semiconductor, and it will feature exceptional strength comparable to that of other 2D carbon allotropes. Such combination of properties may enable a new generation of highly efficient, ultra-light and flexible solar cells. Despite being a potentially “magical” material, γ-graphyne remained synthetically elusive for over three decades. The primary goals of this project were: (1) Synthesis of bulk γ-graphyne phases through solution-phase 2D polymerizations; (2) Experimental exploration of the physical and chemical properties of γ-graphyne; and (3) Mechanistic and theoretical studies of the novel chemical transformations developed in Goal 1. Common pyrolytic and vapor-deposition methodologies used for the synthesis of graphitic allotropes are unsuitable for graphyne and other sp 1 -contaning structures, as acetylenes readily convert to graphene and amorphous carbon at high temperatures. In contrast, this proposal is based on solution-based 2D polymerization. The major advantages of this approach over the traditional high temperature techniques are the potential to adjust the structure of the material with atomic precision, and the possibility of using structurally complex and relatively fragile repeat units. The outcomes of this research can revolutionize carbon nanotechnology, expanding the field’s structural toolbox beyond primarily graphitic and benzenoid structures. Understanding the chemistry of sp 1 carbon allotropes can lead to entirely new classes of structures with unique properties, including graphyne ribbons, nanotubes, quantum dots, and heterostructures with other 2D materials. Furthermore, the development of reliable and robust synthetic pathways towards periodic covalent molecular sheets with atomically precise structures shall have a profound impact on chemistry and materials science.

2D polymerization↗
DOE OSTI2019

Calibration of X-Ray Diffraction Instruments for Residual-Stress Measurement

The deficiencies of existing standard iron and nickel samples for calibration by means of X-ray diffraction are noted. These standards cannot be used in calibration by magnetic noise recording. A new calibration method based on X-ray diffraction is proposed, using plane samples of the material employed in the manufacture of the actual structures. Theoretical analysis provides the basis for the development of null standards in which a plane sample is deformed by pure flexure or in a cantilever-beam configuration.

42 ENGINEERING↗
NASA NTRS1972

Recent statistical methods for orientation data

The application of statistical methods for determining the areas of animal orientation and navigation are discussed. The method employed is limited to the two-dimensional case. Various tests for determining the validity of the statistical analysis are presented. Mathematical models are included to support the theoretical considerations and tables of data are developed to show the value of information obtained by statistical analysis.

Batschelet, E.↗
NASA NTRS1973

Solar cell radiation handbook

A method is presented for predicting the degradation of a solar array in a space radiation environment. Solar cell technology which emphasizes the cell parameters that degrade in a radiation environment, is discussed along with the experimental techniques used in the evaluation of radiation effects. Other topics discussed include: theoretical aspects of radiation damage, methods for developing relative damage coefficients, nature of the space radiation environment, method of calculating equivalent fluence from electron and proton energy spectrums and relative damage coefficients, and comparison of flight data with estimated degradation.

Carter, J. R., Jr.↗
NASA NTRS1973

Study of regenerable CO2 sorbents for extravehicular activity

Studies have shown that frequent extravehicular activities planned for future space missions will require regenerable life support systems. The oxides of magnesium, zinc, and silver were tested for their ability to react with CO2 to form the corresponding carbonates, and subsequent thermal regeneration to the oxides. Catalysts and binders were investigated to enhance CO2 sorption rates and structural integrity. A silver oxide formulation was developed which rapidly absorbs 95% of its theoretical capacity and has shown no degradation through 28 regenerations.

Colombo, G. V.↗
NASA NTRS1974

Character of the pair interaction in solid and gaseous H2

Existing theoretical H2 pair potentials are investigated. We develop a spherically symmetric potential applicable to solid H2. It yields a ground-state energy of -98.7 K (experimental values range from -93.5 to -101 K). Pressure-volume data are also in excellent agreement with experiment between 0 and 25 kbar. Second virial coefficients using this potential are consistently too low. When an anisotropic pair potential is used, agreement becomes very good.

England, W.↗
NASA NTRS1975

Effect of symmetrical vortex shedding on the longitudinal aerodynamic characteristics of wing-body-tail combinations

An engineering prediction method for determining the longitudinal aerodynamic characteristics of wing-body-tail combinations is developed. The method includes the effects of nonlinear aerodynamics of components and the interference between components. Nonlinearities associated with symmetrical vortex shedding from the nose of the body are considered as well as the nonlinearities associated with the separation vortices from the leading edges and side edges of the lifting surfaces. The wing and tail characteristics are calculated using lifting surface theories which include effects of incidence, camber, twist, and induced velocities from external sources of disturbance such as bodies and vortices. The lifting surface theories calculate the distribution of leading edge and side edge suction which is converted to vortex lift using the Polhamus suction analogy. Correlation curves are developed to determine the fraction of the theoretical suction force which is converted into vortex lift. The prediction method is compared with experimental data on a variety of aircraft configurations to assess the accuracy and limitations of the method.

Mendenhall, M. R.↗