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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Extending density functional embedding theory for covalently bonded systems

Significance Quantum mechanics (QM) simulations increasingly help researchers understand phenomena in chemistry, geoscience, material science, and biology. Unfortunately, the exact solution of the relevant QM equations is not available; consequently approximate yet accurate QM methods must be developed. In many situations, e.g., heterogeneous catalysis and enzymatic reactions, although the entire system is too large to treat with high-level QM, the relevant phenomena happen in a confined space. Quantum embedding theories can study exactly such cases by using highly accurate but expensive QM methods to simulate only the region of interest, while using fast but less accurate approximations to treat the surroundings. In this article, we present a unique, accurate quantum embedding theory applicable to covalently bonded systems.

42 ENGINEERING↗
DOE OSTI2024

Multiscale embedded printing of engineered human tissue and organ equivalents

Creating tissue and organ equivalents with intricate architectures and multiscale functional feature sizes is the first step toward the reconstruction of transplantable human tissues and organs. Existing embedded ink writing approaches are limited by achievable feature sizes ranging from hundreds of microns to tens of millimeters, which hinders their ability to accurately duplicate structures found in various human tissues and organs. In this study, a multiscale embedded printing (MSEP) strategy is developed, in which a stimuli-responsive yield-stress fluid is applied to facilitate the printing process. A dynamic layer height control method is developed to print the cornea with a smooth surface on the order of microns, which can effectively overcome the layered morphology in conventional extrusion-based three-dimensional bioprinting methods. Since the support bath is sensitive to temperature change, it can be easily removed after printing by tuning the ambient temperature, which facilitates the fabrication of human eyeballs with optic nerves and aortic heart valves with overhanging leaflets on the order of a few millimeters. The thermosensitivity of the support bath also enables the reconstruction of the full-scale human heart on the order of tens of centimeters by on-demand adding support bath materials during printing. Here, the proposed MSEP demonstrates broader printable functional feature sizes ranging from microns to centimeters, providing a viable and reliable technical solution for tissue and organ printing in the future.

3D bioprinting↗
DOE OSTI2021

Landmark-embedded Gaussian process with applications for functional data modeling

In practice, we often need to infer the value of a target variable from functional observation data. A challenge in this task is that the relationship between the functional data and the target variable is very complex: the target variable not only influences the shape but also the location of the functional data. In addition, due to the uncertainties in the environment, the relationship is probabilistic, that is, for a given fixed target variable value, we still see variations in the shape and location of the functional data. To address this challenge, we present a landmark-embedded Gaussian process model that describes the relationship between the functional data and the target variable. A unique feature of the model is that landmark information is embedded in the Gaussian process model so that both the shape and location information of the functional data are considered simultaneously in a unified manner. Gibbs-Metropolis-Hasting algorithm is used for model parameters estimation and target variable inference. The performance of the proposed framework is evaluated by extensive numerical studies and a case study of nano-sensor calibration.

42 ENGINEERING↗
DOE OSTI2013

ACCRETION RATES OF MOONLETS EMBEDDED IN CIRCUMPLANETARY PARTICLE DISKS

We examine the gravitational capture probability of colliding particles in circumplanetary particle disks and accretion rates of small particles onto an embedded moonlet, using analytic calculation, three-body orbital integrations, and N-body simulations. Expanding our previous work, we take into account the Rayleigh distribution of particles' orbital eccentricities and inclinations in our analytic calculation and orbital integration and confirm agreement between them when the particle velocity dispersion is comparable to or larger than their mutual escape velocity and the ratio of the sum of the physical radii of colliding particles to their mutual Hill radius (r-tilde{sub p}) is much smaller than unity. As shown by our previous work, the capture probability decreases significantly when the velocity dispersion is larger than the escape velocity and/or r-tilde{sub p}{approx}>0.7. Rough surfaces of particles can enhance the capture probability. We compare the results of three-body calculations with N-body simulations for accretion of small particles by an embedded moonlet and find agreement at the initial stage of accretion. However, when particles forming an aggregate on the moonlet surface nearly fill the Hill sphere, the aggregate reaches a quasi-steady state with a nearly constant number of particles covering the moonlet, and the accretion rate is significantly reduced compared to the three-body results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

An optical survey of the partially embedded young cluster in NGC 7129

NGC 7129 is a bright reflection nebula located in the molecular cloud complex near l = 105.°4, b = +9.°9, about 1.15 kpc distant. Embedded within the reflection nebula is a young cluster dominated by a compact grouping of four early-type stars: BD+65°1638 (B3V), BD+65°1637 (B3e), SVS 13 (B5e), and LkHα 234 (B8e). About 80 Hα emission sources brighter than V ∼ 23 are identified in the region, many of which are presumably T Tauri star members of the cluster. We also present deep (V ∼23), optical (VR{sub C}I{sub C}) photometry of a field centered on the reflection nebula and spectral types for more than 130 sources determined from low dispersion, optical spectroscopy. The narrow pre-main sequence evident in the color–magnitude diagram suggests that star formation was rapid and coeval. A median age of about 1.8 Myr is inferred for the Hα and literature-identified X-ray emission sources having established spectral types, using pre-main sequence evolutionary models. Our interpretation of the structure of the molecular cloud and the distribution of young stellar objects is that BD+65°1638 is primarily responsible for evacuating the blister-like cavity within the molecular cloud. LkHα 234 and several embedded sources evident in near-infrared adaptive optics imaging have formed recently within the ridge of compressed molecular gas. The compact cluster of low-mass stars formed concurrently with the early-type members, concentrated within a central radius of ∼0.7 pc. Star formation is simultaneously occurring in a semi-circular arc some ∼3 pc in radius that outlines remaining dense regions of molecular gas. High dispersion, optical spectra are presented for BD+65°1638, BD+65°1637, SVS 13, LkHα 234, and V350 Cep. These spectra are discussed in the context of the circumstellar environments inferred for these stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ON THE SECULAR BEHAVIOR OF DUST PARTICLES IN AN ECCENTRIC PROTOPLANETARY DISK WITH AN EMBEDDED MASSIVE GAS GIANT PLANET

We investigate the dust velocity and spatial distribution in an eccentric protoplanetary disk under the secular gravitational perturbation of an embedded planet of about 5 Jupiter masses. We first employ the FARGO code to obtain the two-dimensional density and velocity profiles of the eccentric gas disk exterior to the gap opened up by the embedded planet in the quasi-steady state. We then apply the secular perturbation theory and incorporate the gas drag to estimate the dust velocity and density on a secular timescale. The dust-to-gas ratio of the unperturbed disk is simply assumed to be 0.01. In our fiducial disk model with the planet at 5 AU, we find that 0.01 cm to 1 m sized dust particles are well coupled to the gas. Consequently, the particles behave similarly to the gas and exhibit asymmetric dynamics as a result of eccentric orbits. The dust surface density is enhanced around the apocenter of the disk. However, for the case of a low-density gaseous disk (called the 'transition disk' henceforth in this work) harboring the planet at 100 AU, the azimuthal distributions of dust of various sizes can deviate significantly. Overall, the asymmetric structure exhibits a phase correlation between the gas velocity fields and dust density distribution. Therefore, our study potentially provides a reality check as to whether an asymmetric disk gap detected at submillimeter and centimeter wavelengths is a signpost of a massive gas giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

AN EMBEDDED ACTIVE NUCLEUS IN THE OH MEGAMASER GALAXY IRAS16399–0937

We present a multiwavelength study of the OH megamaser galaxy IRAS16399–0937, based on new Hubble Space Telescope (HST)/Advanced Camera for Surveys F814W and Hα+[N II] images and archive data from HST, Two Micron All Sky Survey, Spitzer, Herschel and the Very Large Array. This system has a double nucleus, whose northern (IRAS16399N) and southern (IRAS16399S) components have a projected separation of ∼6'' (3.4 kpc) and have previously been identified based on optical spectra as a low ionization nuclear emission line region (LINER) and starburst nucleus, respectively. The nuclei are embedded in a tidally distorted common envelope, in which star formation is mostly heavily obscured. The infrared spectrum is dominated by strong polycyclic aromatic hydrocarbon, but deep silicate and molecular absorption features are also present, and are strongest in the IRAS16399N nucleus. The 0.435-500 μm spectral energy distribution was fitted with a model including stellar, interstellar medium and active galactic nucleus (AGN) torus components using our new Markov Chain Monte Carlo code, CLUMPYDREAM. The results indicate that the IRAS16399N contains an AGN (L {sub bol} ∼ 10{sup 44} erg s{sup –1}) deeply embedded in a quasi-spherical distribution of optically thick clumps with a covering fraction ≈1. We suggest that these clumps are the source of the OHM emission in IRAS16399–0937. The high torus covering fraction precludes AGN photoionization as the origin of the LINER spectrum, however, the spectrum is consistent with shocks (v ∼ 100-200 km s{sup –1}). We infer that the ∼10{sup 8} M {sub ☉} black hole in IRAS16399N is accreting at a small fraction (∼1%) of its Eddington rate. The low accretion rate and modest nuclear star formation rates suggest that while the gas-rich major merger forming the IRAS16399–0937 system has triggered widespread star formation, the massive gas inflows expected from merger simulations have not yet fully developed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Experimental testing of additively manufactured embedded fiber optic smart devices for clean energy applications

Abstract An additively manufactured prototype smart device was created to investigate in-flow temperature distributions using embedded high-definition fiber optic sensors within a component for clean energy systems. The devices were created using Ultrasonic Additive Manufacturing to create a unique embedded pathway within a flow conditioner for the high-definition fiber optic sensors to be placed within. The fibers used allowed for temperature measurements to be taken every 0.65 mm along the fiber. The high-resolution fibers were thermally calibrated enable the 2D reconstruction of the temperature profile in the flow path of the structure. This is due to the temperature-related strain response of the material and strain measurements of the fibers. Hot airflow testing of these devices showed the ability to identify localized temperature differences in the flow. The observed strain response within the smart device had higher strain concentrations in the thicker web regions than in the thinner web regions. These higher strain regions resulted in higher uncertainties for the temperature responses. Further calibration is needed to improve the accuracy of the smart devices, specifically within the inner web structures of a flow straightening component. Further investigations of the devices within flow showed the temperature sensing to be independent of the effects of flow velocity. The devices were able to distinguish temperature differences within single and two-phase flow and showed local sensitivity to the temperature changes with the identification of hot and cold spots. The presented results showed the viability of the smart device for obtaining detailed temperature distributions using common industrial components. Eventually, the goal for these smart devices will be to withstand higher temperature and pressure environments such as those experienced in nuclear, fusion, and concentrated solar energy systems.

Donlan, Connor F. (ORCID:0000000223317882)↗
DOE OSTI2013

UNCOVERING THE DEEPLY EMBEDDED ACTIVE GALACTIC NUCLEUS ACTIVITY IN THE NUCLEAR REGIONS OF THE INTERACTING GALAXY Arp 299

We present mid-infrared (MIR) 8-13 μm spectroscopy of the nuclear regions of the interacting galaxy Arp 299 (IC 694+NGC 3690) obtained with CanariCam (CC) on the 10.4 m Gran Telescopio Canarias (GTC). The high angular resolution (∼0.''3-0.''6) of the data allows us to probe nuclear physical scales between 60 and 120 pc, which is a factor of 10 improvement over previous MIR spectroscopic observations of this system. The GTC/CC spectroscopy displays evidence of deeply embedded active galactic nucleus (AGN) activity in both nuclei. The GTC/CC nuclear spectrum of NGC 3690/Arp 299-B1 can be explained as emission from AGN-heated dust in a clumpy torus with both a high covering factor and high extinction along the line of sight. The estimated bolometric luminosity of the AGN in NGC 3690 is 3.2 ± 0.6 × 10{sup 44} erg s{sup –1}. The nuclear GTC/CC spectrum of IC 694/Arp 299-A shows 11.3 μm polycyclic aromatic hydrocarbon emission stemming from a deeply embedded (A{sub V} ∼ 24 mag) region of less than 120 pc in size. There is also a continuum-emitting dust component. If associated with the putative AGN in IC 694, we estimate that it would be approximately five times less luminous than the AGN in NGC 3690. The presence of dual AGN activity makes Arp 299 a good example to study such phenomena in the early coalescence phase of interacting galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

ASYMMETRIC FUNDAMENTAL BAND CO LINES AS A SIGN OF AN EMBEDDED GIANT PLANET

We investigate the formation of double-peaked asymmetric line profiles of CO in the fundamental band spectra emitted by young (1-5 Myr) protoplanetary disks hosted by a 0.5-2 M {sub ☉} star. Distortions of the line profiles can be caused by the gravitational perturbation of an embedded giant planet with q = 4.7 × 10{sup –3} stellar-to-planet mass ratio. Locally isothermal, two-dimensional hydrodynamic simulations show that the disk becomes globally eccentric inside the planetary orbit with stationary ∼0.2-0.25 average eccentricity after ∼2000 orbital periods. For orbital distances 1-10 AU, the disk eccentricity is peaked inside the region where the fundamental band of CO is thermally excited. Hence, these lines become sensitive indicators of the embedded planet via their asymmetries (both in flux and wavelength). We find that the line shape distortions (e.g., distance, central dip, asymmetry, and positions of peaks) of a given transition depend on the excitation energy (i.e., on the rotational quantum number J). The magnitude of line asymmetry is increasing/decreasing with J if the planet orbits inside/outside the CO excitation zone (R {sub CO} ≤ 3, 5, and 7 AU for a 0.5, 1, and 2 M {sub ☉} star, respectively), thus one can constrain the orbital distance of a giant planet by determining the slope of the peak asymmetry-J profile. We conclude that the presented spectroscopic phenomenon can be used to test the predictions of planet formation theories by pushing the age limits for detecting the youngest planetary systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DEEPLY EMBEDDED PROTOSTELLAR POPULATION IN THE 20 km s{sup −1} CLOUD OF THE CENTRAL MOLECULAR ZONE

We report the discovery of a population of deeply embedded protostellar candidates in the 20 km s{sup −1} cloud, one of the massive molecular clouds in the Central Molecular Zone (CMZ) of the Milky Way, using interferometric submillimeter continuum and H{sub 2}O maser observations. The submillimeter continuum emission shows five 1 pc scale clumps, each of which further fragments into several 0.1 pc scale cores. We identify 17 dense cores, among which 12 are gravitationally bound. Among the 18 H{sub 2}O masers detected, 13 coincide with the cores and probably trace outflows emanating from the protostars. There are also 5 gravitationally bound dense cores without H{sub 2}O maser detection. In total, the 13 masers and 5 cores may represent 18 protostars with spectral types later than B1 or potentially growing more massive stars at earlier evolutionary stages, given the non-detection in the centimeter radio continuum. In combination with previous studies of CH{sub 3}OH masers, we conclude that the star formation in this cloud is at an early evolutionary phase, before the presence of any significant ionizing or heating sources. Our findings indicate that star formation in this cloud may be triggered by a tidal compression as it approaches pericenter, similar to the case of G0.253+0.016 but with a higher star formation rate, and demonstrate that high angular resolution, high-sensitivity maser, and submillimeter observations are promising techniques to unveil deeply embedded star formation in the CMZ.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Comparing three generations of D-Wave quantum annealers for minor embedded combinatorial optimization problems

Abstract Quantum annealing (QA) is a novel type of analog computation that aims to use quantum mechanical fluctuations to search for optimal solutions of Ising problems. QA in the transverse Ising model, implemented on D-Wave quantum processing units, are available as cloud computing resources. In this study we report concise benchmarks across three generations of D-Wave quantum annealers, consisting of four different devices, for the NP-hard discrete combinatorial optimization problems unweighted maximum clique and unweighted maximum cut on random graphs. The Ising, or equivalently quadratic unconstrained binary optimization, formulation of these problems do not require auxiliary variables for order reduction, and their overall structure and weights are not highly variable, which makes these problems simple test cases to understand the sampling capability of current D-Wave quantum annealers. All-to-all minor embeddings of size 52, with relatively uniform chain lengths, are used for a direct comparison across the Chimera, Pegasus, and Zephyr device topologies. A grid-search over annealing times and the minor embedding chain strengths is performed in order to determine the level of reasonable performance for each device and problem type. Experiment metrics that are reported are approximation ratios for non-broken chain samples, chain break proportions, and time-to-solution for the maximum clique problem instances. How fairly the quantum annealers sample optimal maximum cliques, for instances which contain multiple maximum cliques, is quantified using entropy of the measured ground state distributions. The newest generation of quantum annealing hardware, which has a Zephyr hardware connectivity, performed the best overall with respect to approximation ratios and chain break frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

PRODeepSyn: predicting anticancer synergistic drug combinations by embedding cell lines with protein–protein interaction network

Abstract Although drug combinations in cancer treatment appear to be a promising therapeutic strategy with respect to monotherapy, it is arduous to discover new synergistic drug combinations due to the combinatorial explosion. Deep learning technology holds immense promise for better prediction of in vitro synergistic drug combinations for certain cell lines. In methods applying such technology, omics data are widely adopted to construct cell line features. However, biological network data are rarely considered yet, which is worthy of in-depth study. In this study, we propose a novel deep learning method, termed PRODeepSyn, for predicting anticancer synergistic drug combinations. By leveraging the Graph Convolutional Network, PRODeepSyn integrates the protein–protein interaction (PPI) network with omics data to construct low-dimensional dense embeddings for cell lines. PRODeepSyn then builds a deep neural network with the Batch Normalization mechanism to predict synergy scores using the cell line embeddings and drug features. PRODeepSyn achieves the lowest root mean square error of 15.08 and the highest Pearson correlation coefficient of 0.75, outperforming two deep learning methods and four machine learning methods. On the classification task, PRODeepSyn achieves an area under the receiver operator characteristics curve of 0.90, an area under the precision–recall curve of 0.63 and a Cohen’s Kappa of 0.53. In the ablation study, we find that using the multi-omics data and the integrated PPI network’s information both can improve the prediction results. Additionally, the case study demonstrates the consistency between PRODeepSyn and previous studies.

Wang, Xiaowen↗
DOE OSTI2023

Helper-embedded satellites from an integrase clade that repeatedly targets prophage late genes

Abstract Satellites such as phage-induced chromosomal islands (PICIs) are mobile genetic elements relying on helper phages for their mobilization, through trans-regulatory interactions. We discovered a PICI with a more intimate cis-regulatory configuration, integrated within a late gene of its helper prophage. This helper-embedded PICI (HE-PICI) configuration delays expression of the interrupted helper late gene until the satellite excises and provides passive helper-driven components to both HE-PICI replication and late transcription. Upon induction of a helper-satellite composite, precise excision of the entire composite was observed, followed by composite replication, then satellite excision. We mapped 491 additional HE-PICIs to one of 14 sites in cognates of phage lambda late genes. Associated integrases form a single phylogenetic clade with subclades respecting the 14 site groups, exhibiting repeated tropism for prophage late genes as new integration sites evolve. Four ordered zones in a general gram-negative PICI genome organization are: an integration zone encoding integrase and AlpA, a dynamic zone encoding members of the Bro-N network of domain-swapping DNA-interactive proteins and immunity repressor RNAs, a replication zone, and a dynamic late zone in which clusters as large as 17 consecutive helper prophage late genes have been captured. Helper-embedded satellites present new dimensions in satellite/helper relationships.

Tommasini, Dario↗
DOE OSTI2025

Domain-specific text embedding model for accelerator physics

Accelerator physics presents unique challenges for natural language processing (NLP) due to its specialized terminology and complex concepts. A key component in overcoming these challenges is the development of robust text embedding models that transform textual data into dense vector representations, facilitating efficient information retrieval and semantic understanding. In this work, we introduce AccPhysBERT, a sentence embedding model fine-tuned specifically for accelerator physics. Our model demonstrates superior performance across a range of downstream NLP tasks, surpassing existing models in capturing the domain-specific nuances of the field. We further showcase its practical applications, including semantic paper-reviewer matching and integration into retrieval-augmented generation systems, highlighting its potential to enhance information retrieval and knowledge discovery in accelerator physics. Published by the American Physical Society 2025

Hellert, Thorsten (ORCID:0000000227970926)↗
DOE OSTI2020

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated $\textit{d}$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Here, we derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Embedded boron nitride domains in graphene nanoribbons for transport gap engineering

In this study, we numerically investigate the impact of boron nitride (BN) domains on the transport properties of graphene nanoribbons with lengths ranging from a few to several hundreds of nanometers and lateral size up to 4 nm. By varying the size and morphology of the BN islands embedded in the graphene matrix, a wide transport tunability is obtained from perfect insulating interfaces to asymmetric electron-hole transmission profiles, providing the possibility to engineer mobility gaps to improve device performances. Even in the low-density limit of embedded BN islands, transport properties are found to be highly dependent on both the BN-domain shape and the size with a strong tendency toward an insulating regime when increasing the number of ionic bonds in the ribbon. This versatility of conduction properties offers remarkable opportunities for transport gap engineering for the design of complex device architectures based on a newly synthesized one-atom hybrid layered material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Photonic band gap of a graphene-embedded quarter-wave stack

Here, we present a mechanism for tailoring the photonic band structure of a quarter-wave stack without changing its physical periods by embedding conductive sheets. Graphene is utilized and studied as a realistic, two-dimensional conductive sheet. In a graphene-embedded quarter-wave stack, the synergic actions of Bragg scattering and graphene conductance contributions open photonic gaps at the center of the reduced Brillouin zone that are nonexistent in conventional quarter-wave stacks. Such photonic gaps show giant, loss-independent density of optical states at the fixed lower-gap edges, of even-multiple characteristic frequency of the quarter-wave stack. The conductive sheet-induced photonic gaps provide a platform for the enhancement of light-matter interactions.

36 MATERIALS SCIENCE↗