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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Toward a machine-guided approach to energetic material discovery

In this article, we trained a machine learning (ML) model to connect microstructural details of an energetic material formulation to its performance for the purpose of guiding the discovery of new explosive formulations. Our hypothesis was that the algorithm would robustly learn the training data and produce an accurate surrogate model. Specifically, the algorithm learned the relationship between details of the void size distribution (VSD), initiating shock pressure, and the energetic material performance. We used realistic constraints on the VSD and a range of cases were ingested by a physically informed reactive flow model working within a hydrodynamic solver running on high-performance computing resources. The ML algorithm produced a surrogate model that accurately predicted known test points around the parameter space. In addition to the utility of the model and the process used for its development, we noted interesting comparisons between what we, the authors—subject matter experts, would heuristically conclude from the training data and the surrogate model predictions. We detected nuanced details that were missed by the surrogate model; however, these details are not important to an energetic material formulator. We concluded that the algorithm did indeed robustly learn the training data and produce an accurate surrogate model. We further concluded that the surrogate model is a powerful tool to guide the formulator in the absence of subject matter experts and limited-access computing resources.

42 ENGINEERING↗
DOE OSTI2023

Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space

The discovery of the molecular candidates for application in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries necessitates the development of machine learning algorithms capable of rapid exploration of chemical spaces targeting the desired functionalities. Here, we introduce a novel approach for active learning over the chemical spaces based on hypothesis learning. We construct the hypotheses on the possible relationships between structures and functionalities of interest based on a small subset of data followed by introducing them as (probabilistic) mean functions for the Gaussian process. This approach combines the elements from the symbolic regression methods, such as SISSO and active learning, into a single framework. The primary focus of constructing this framework is to approximate physical laws in an active learning regime toward a more robust predictive performance, as traditional evaluation on hold-out sets in machine learning does not account for out-of-distribution effects which may lead to a complete failure on unseen chemical space. Here, we demonstrate it for the QM9 dataset, but it can be applied more broadly to datasets from both domains of molecular and solid-state materials sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Learning the stable and metastable phase diagram to accelerate the discovery of metastable phases of boron

Boron, an element of captivating chemical intricacy, has been surrounded by controversies ever since its discovery in 1808. The complexities of boron stem from its unique position between metals and insulators in the Periodic Table. Recent computational studies have shed light on some of the stable boron allotropes. However, the demand for multifunctionality necessitates the need to go beyond the stable phases into the realm of metastability and explore the potentially vast but elusive metastable phases of boron. Traditional search for stable phases of materials has focused on identifying materials with the lowest enthalpy. Here, we introduce a workflow that uses reinforcement learning coupled with decision trees, such as Monte Carlo tree search, to search for stable and metastable boron phases, with enthalpy as the objective. We discover new boron metastable phases and construct a phase diagram that locates their phase space (T, P) at different levels of metastability (ΔG) from the ground state and provides useful information on the domains of relative stability of the various stable and metastable boron phases.

42 ENGINEERING↗
DOE OSTI2020

Improved bacterial recombineering by parallelized protein discovery

Exploiting bacteriophage-derived homologous recombination processes has offered precise, multiplex editing of microbial genomes and the construction of billions of customized genetic variants in a single day. The techniques that enable this, multiplex automated genome engineering (MAGE) and directed evolution with random genomic mutations (DIvERGE), are however, currently limited to a handful of microorganisms for which single-stranded DNA-annealing proteins (SSAPs) that promote efficient recombineering have been identified. Thus, to enable genome-scale engineering in new hosts, efficient SSAPs must first be found. Here we present a high-throughput method for SSAP discovery that we call “serial enrichment for efficient recombineering” (SEER). By performing SEER in Escherichia coli to screen hundreds of putative SSAPs, we identify highly active variants PapRecT and CspRecT. CspRecT increases the efficiency of single-locus editing to as high as 50% and improves multiplex editing by 5- to 10-fold in E. coli , while PapRecT enables efficient recombineering in Pseudomonas aeruginosa , a concerning human pathogen. CspRecT and PapRecT are also active in other, clinically and biotechnologically relevant enterobacteria. We envision that the deployment of SEER in new species will pave the way toward pooled interrogation of genotype-to-phenotype relationships in previously intractable bacteria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Discovery of highly potent and ALK2/ALK1 selective kinase inhibitors using DNA-encoded chemistry technology

Activin receptor type 1 (ACVR1; ALK2) and activin receptor like type 1 (ACVRL1; ALK1) are transforming growth factor beta family receptors that integrate extracellular signals of bone morphogenic proteins (BMPs) and activins into Mothers Against Decapentaplegic homolog 1/5 (SMAD1/SMAD5) signaling complexes. Several activating mutations in ALK2 are implicated in fibrodysplasia ossificans progressiva (FOP), diffuse intrinsic pontine gliomas, and ependymomas. The ALK2 R206H mutation is also present in a subset of endometrial tumors, melanomas, non-small lung cancers, and colorectal cancers, and ALK2 expression is elevated in pancreatic cancer. Using DNA-encoded chemistry technology, we screened 3.94 billion unique compounds from our diverse DNA-encoded chemical libraries (DECLs) against the kinase domain of ALK2. Off-DNA synthesis of DECL hits and biochemical validation revealed nanomolar potent ALK2 inhibitors. Further structure-activity relationship studies yielded center for drug discovery (CDD)-2789, a potent [NanoBRET (NB) cell IC50: 0.54 μM] and metabolically stable analog with good pharmacological profile. Crystal structures of ALK2 bound with CDD-2281, CDD-2282, or CDD-2789 show that these inhibitors bind the active site through Van der Waals interactions and solvent-mediated hydrogen bonds. CDD-2789 exhibits high selectivity toward ALK2/ALK1 in KINOMEscan analysis and NB K192 assay. In cell-based studies, ALK2 inhibitors effectively attenuated activin A and BMP-induced Phosphorylated SMAD1/5 activation in fibroblasts from individuals with FOP in a dose-dependent manner. Thus, CDD-2789 is a valuable tool compound for further investigation of the biological functions of ALK2 and ALK1 and the therapeutic potential of specific inhibition of ALK2.

Jimmidi, Ravikumar↗
DOE OSTI2026

Nuclear Isomer Discovery Database Released

Nuclear isomers correspond to excited states in nuclides with finite lifetimes. Here, after the discovery of isotopes–different nuclides of the same element–in 1913 by Frederick Soddy [Citation1], Otto Hahn postulated in 1921 [Citation2] that there are even different metastable states within one isotope. In analogy to chemical isomers, which are the same compounds with distinct structures, nuclear isomers have the same number of protons and neutrons but in different configurations.

Thoennessen, Michael [Michigan State University, E↗
DOE OSTI2024

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models

Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon (a-C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a-C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.

36 MATERIALS SCIENCE↗
DOE OSTI2025

MINE: a new way to design genetics experiments for discovery

Abstract The Maximally Informative Next Experiment or MINE is a new experimental design approach for experiments, such as those in omics, in which the number of effects or parameters p greatly exceeds the number of samples n (p > n). Classical experimental design presumes n > p for inference about parameters and its application to p > n can lead to over-fitting. To overcome p > n, MINE is an ensemble method, which makes predictions about future experiments from an existing ensemble of models consistent with available data in order to select the most informative next experiment. Its advantages are in exploration of the data for new relationships with n < p and being able to integrate smaller and more tractable experiments to replace adaptively one large classic experiment as discoveries are made. Thus, using MINE is model-guided and adaptive over time in a large omics study. Here, MINE is illustrated in two distinct multiyear experiments, one involving genetic networks in Neurospora crassa and a second one involving a genome-wide association study in Sorghum bicolor as a comparison to classic experimental design in an agricultural setting.

Biochemistry & Molecular Biology↗
DOE OSTI2022

The discovery of rubisco

Abstract Rubisco is possibly the most important enzyme on Earth, certainly in terms of amount. This review describes the initial reports of ribulose 1,5-bisphosphate carboxylating activity. Discoveries of core concepts are described, including its quaternary structure, the requirement for post-translational modification, and its role as an oxygenase as well as a carboxylase. Finally, the requirement for numerous chaperonins for assembly of rubisco in plants is described.

Plant Sciences↗
DOE OSTI2020

Discovery of a Candidate Binary Supermassive Black Hole in a Periodic Quasar from Circumbinary Accretion Variability

Binary supermassive black holes (BSBHs) are expected to be a generic byproduct from hierarchical galaxy formation. The final coalescence of BSBHs is thought to be the loudest gravitational wave (GW) siren, yet no confirmed BSBH is known in the GW-dominated regime. While periodic quasars have been proposed as BSBH candidates, the physical origin of the periodicity has been largely uncertain. Here we report discovery of a periodicity (P=1607±7 days) at 99.95% significance (with a global p-value of ~10 –3 accounting for the look elsewhere effect) in the optical light curves of a redshift 1.53 quasar, SDSS J025214.67–002813.7. Combining archival Sloan Digital Sky Survey data with new, sensitive imaging from the Dark Energy Survey, the total ~20-yr time baseline spans ~4.6 cycles of the observed 4.4-yr (restframe 1.7-yr) periodicity. The light curves are best fit by a bursty model predicted by hydrodynamic simulations of circumbinary accretion disks. The periodicity is likely caused by accretion rate modulation by a milli-parsec BSBH emitting GWs, dynamically coupled to the circumbinary accretion disk. A bursty hydrodynamic variability model is statistically preferred over a smooth, sinusoidal model expected from relativistic Doppler boost, a kinematic effect proposed for PG1302–102. Furthermore, the frequency dependence of the variability amplitudes disfavors Doppler boost, lending independent support to the circumbinary accretion variability hypothesis. Given our detection rate of one BSBH candidate from circumbinary accretion variability out of 625 quasars, it suggests that future large, sensitive synoptic surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time may be able to detect hundreds to thousands of candidate BSBHs from circumbinary accretion with direct implications for Laser Interferometer Space Antenna.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

First discovery of an ultra-cool white dwarf benchmark in common proper motion with an M dwarf

Ultra-cool white dwarfs are among the oldest stellar remnants in the Universe. Their efficient gravitational settling and low effective temperatures are responsible for the smooth spectra they exhibit. For that reason, it is not possible to derive their radial velocities or to find the chemistry of the progenitors. The best that can be done is to infer such properties from associated sources, which are coeval. The simplest form of such a system is a common proper motion pair where one star is an evolved degenerate and the other a main-sequence star. Herein, we present the discovery of the first of such a system, the M dwarf LHS 6328 and the ultra-cool white dwarf PSO J1801+625, from the Pan-STARRS 1 3π survey and the Gaia Data Release 2. Follow-up spectra were collected covering a usable wavelength range of 3750–24 500 Å. Their spectra show that the white dwarf has an effective temperature of 3550 K and surface gravity of log $g$ = 7.45 ± 0.13 or log $g$ = 7.49 ± 0.13 for a CO or He core, respectively, when compared against synthetic spectra of ultra-cool white dwarf atmosphere models. The system has slightly subsolar metallicity with -0.25 < [Fe/H] < 0.0, and a spatial velocity of (U, V, W) = (-114.26 ± 0.24, 222.94 ± 0.60, 10.25 ± 0.34) km s -1 , the first radial velocity and metallicity measurements of an ultra-cool white dwarf. This makes it the first and only benchmark of its kind to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Real-time discovery of AT2020xnd: a fast, luminous ultraviolet transient with minimal radioactive ejecta

ABSTRACT The many unusual properties of the enigmatic AT2018cow suggested that at least some subset of the empirical class of fast blue optical transients (FBOTs) represents a genuinely new astrophysical phenomenon. Unfortunately, the intrinsic rarity and fleeting nature of these events have made it difficult to identify additional examples early enough to acquire the observations necessary to constrain theoretical models. We present here the Zwicky Transient Facility discovery of AT2020xnd (ZTF20acigmel, the ‘Camel’) at z = 0.243, the first unambiguous AT2018cow analogue to be found and confirmed in real time. AT2018cow and AT2020xnd share all key observational properties: a fast optical rise, sustained high photospheric temperature, absence of a second peak attributable to ejection of a radioactively heated stellar envelope, extremely luminous radio, millimetre, and X-ray emission, and a dwarf-galaxy host. This supports the argument that AT2018cow-like events represent a distinct phenomenon from slower-evolving radio-quiet supernovae, likely requiring a different progenitor or a different central engine. The sample properties of the four known members of this class to date disfavour tidal disruption models but are consistent with the alternative model of an accretion powered jet following the direct collapse of a massive star to a black hole. Contextual filtering of alert streams combined with rapid photometric verification using multiband imaging provides an efficient way to identify future members of this class, even at high redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Discovery of two bright high-redshift gravitationally lensed quasars revealed by Gaia

We present the discovery and preliminary characterisation of two high-redshift gravitationally lensed quasar systems in Gaia Data Release 2 (DR2). Candidates with multiple close-separation Gaia detections and quasar-like colours in WISE, Pan-STARRS, and DES are selected for follow-up spectroscopy with the New Technology Telescope. We confirm DES J215028.71-465251.3 as a $z$ = 4.130 ± 0.006 asymmetric, doubly imaged lensed quasar system and model the lensing mass distribution as a singular isothermal sphere. The system has an Einstein radius of 1.202 ± 0.005 arcsec and a predicted time delay of ~122.0 d between the quasar images, assuming a lensing galaxy redshift of $z$ = 0.5, making this a priority system for future optical monitoring. We confirm PS J042913.17+142840.9 as a $z$ = 3.866 ± 0.003 four-image quasar system in a cusp configuration, lensed by two foreground galaxies. The system is well modelled using a singular isothermal ellipsoid for the primary lens and a singular isothermal sphere for the secondary lens with Einstein radii 0.704 ± 0.006 and 0.241 ± 0.030 arcsec, respectively. A maximum predicted time delay of 9.6 d is calculated, assuming lensing galaxy redshifts of $z$ = 1.0. Furthermore, PS J042913.17+142840.9 exhibits a large flux ratio anomaly, up to a factor of 2.66 ± 0.37 in i band, that varies across optical and near-infrared wavelengths. We discuss LSST and its implications for future high-redshift lens searches and outline an extension to the search using supervised machine learning techniques.

Astronomy & Astrophysics↗
DOE OSTI2022

The ‘Giraffe’: discovery of a stripped red giant in an interacting binary with an ∼2 M ⊙ lower giant

We report the discovery of a stripped giant + lower giant Algol-type binary, 2M04123153+6738486 (2M0412), identified during a search for non-interacting compact object – star binaries. 2M0412 is an evolved ( T eff, giant ≃ 4000 K), luminous ( L giant ≃ 150 L ⊙ ) red giant in a circular P = 81.2 d binary. 2M0412 is a known variable star previously classified as a semiregular variable. The cross-correlation functions of follow-up Keck/HIRES and LBT/Potsdam Echelle Polarimetric and Spectroscopic Instrument (PEPSI) spectra show an radial velocity variable second component with implied mass ratio q = M giant / M comp ≃ 0.20 ± 0.01. The All-Sky Automated Survey for SuperNovae (ASAS-SN), Asteroid Terrestrial-impact Last Alert System (ATLAS), Transiting Exoplanet Survey Telescope ( TESS ), and Zwicky Transient Facility (ZTF) light curves show that the giant is a Roche lobe filling ellipsoidal variable with an inclination of 49.4 ± 0.3°, and a giant mass of M giant = 0.38 ± 0.01 M ⊙ for a distance of ≃ 3.7 kpc. The mass of the giant indicates that its envelope has been partially stripped. The giant companion on the lower red giant branch has a mass of M comp = 1.91 ± 0.03 M ⊙ with T eff, comp ≃ 5000 K, L comp ≃ 60 L ⊙ , and R comp ≃ 11 R ⊙ . The lower giant contributes ${\sim }35{{\ \rm per\ cent}}$ of the flux in the V band. We also identify an orbital phase dependent, broad $\rm H\,\alpha$ emission line which could indicate ongoing accretion from the stripped red giant on to the companion.

(stars:) binaries: spectroscopic↗
DOE OSTI2022

Discovery of TOI-1260d and the characterization of the multiplanet system

ABSTRACT We report the discovery of a third planet transiting the star TOI-1260, previously known to host two transiting sub-Neptune planets with orbital periods of 3.127 and 7.493 d, respectively. The nature of the third transiting planet with a 16.6-d orbit is supported by ground-based follow-up observations, including time-series photometry, high-angular resolution images, spectroscopy, and archival imagery. Precise photometric monitoring with CHEOPS allows to improve the constraints on the parameters of the system, improving our knowledge on their composition. The improved radii of TOI-1260b and TOI-1260c are $2.36 \pm 0.06 \rm R_{\oplus }$, $2.82 \pm 0.08 \rm R_{\oplus }$, respectively while the newly discovered third planet has a radius of $3.09 \pm 0.09 \rm R_{\oplus }$. The radius uncertainties are in the range of 3 per cent, allowing a precise interpretation of the interior structure of the three planets. Our planet interior composition model suggests that all three planets in the TOI-1260 system contains some fraction of gas. The innermost planet TOI-1260b has most likely lost all of its primordial hydrogen-dominated envelope. Planets c and d were also likely to have experienced significant loss of atmospheric through escape, but to a lesser extent compared to planet b.

Lam, K. W. F. (ORCID:0000000299106088)↗
DOE OSTI2022

Discovery of a bright extended X-ray jet in RGB J1512+020A

ABSTRACT We report the discovery of a bright, extended X-ray jet in the quasar RGB J1512+020A (z = 0.22). Chandra observations show the X-ray core and 13 arcsec (∼45 kpc projected) extended emission coincident with the radio jet. The jet stands out as one of brightest X-ray jets (LX ∼ 7 × 1043 erg s−1) at low redshift (z < 0.5) discovered so far, with remarkably large X-ray to radio luminosity ratios (LX/Lr up to ∼50). We identified four main components, two unresolved knots and two extended structures, one being the jet brightest feature (JBF). All jet features are also detected in ALMA archival observations. The radio, sub-mm to X-ray spectra of the two knots can be modelled with a single synchrotron component. For the two resolved structures, the ALMA data unveil a turnover of the low-energy continuum at ∼460 GHz. External Comptonization of cosmic microwave background photons can account for the observed X-ray emission if the jet speed remains highly relativistic, with bulk motion Γbulk > 15, up to tens of kiloparsec from the core. However, the comparison with the spectral energy distribution of similar X-ray detected jets shows that the alternative hypothesis of synchrotron emission from an additional population of ultra-high-energy electrons is also possible. We report a tentative (≳2σ) optical detection of the JBF in images of the Dark Energy Camera Legacy Survey. If confirmed, the optical emission should be either the low-energy tail of the radiative component responsible for the X-ray emission or a third, separate component.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Discovery of double Hall pattern associated with collisionless magnetic reconnection in dusty plasmas

ABSTRACT Magnetic reconnection is prevalent in magnetized plasmas in space and laboratories. Despite significant investigations on reconnection in electron–ion plasmas, studies of reconnection in magnetized plasmas with negatively charged dust grains are quite sparse. Here, we report the first fully kinetic simulations of collisionless reconnection in a three-species (i.e. electron, proton, and negatively charged dust grain) dusty plasma, through which the discovery of double Hall pattern is made. The double Hall pattern consists of a traditional Hall quadruple current in between the ion and electron diffusion region and a reversed Hall current in between the boundary of the ion and dust diffusion region. The analysis of the reconnection rate is also given. This study may be applicable to explain observations of planetary magnetospheres and the astrophysical objects, and may be realized in the laboratory studies of dusty plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗