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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Photosynthetically-powered phototactic active nematic liquid crystal fluids and gels

Abstract One of the most ancient forms of life dating to ~3.5 billion years ago, cyanobacteria are highly abundant organisms that convert light into energy and motion, often within conjoined filaments and larger colonies that attract a great deal of interest but their active nematic behavior remained unexplored. Here we demonstrate how light causes a spontaneous self-assembly of two- and three-dimensional active nematic states of cyanobacterial filaments, with a plethora of topological defects. We quantify light-controlled evolutions of orientational and velocity order parameters during the transition between disordered and orientationally ordered states of photosynthetic active matter, as well as the subsequent active nematic’s fluid-gel transformation. Patterned illumination and foreign inclusions with different shapes interact with cyanobacterial active nematics in nontrivial ways while inducing interfacial boundary conditions and fractional boojum defects. Our phototactic model system promises opportunities to systematically explore fundamental properties and technological utility of the liquid crystalline active matter.

Repula, Andrii↗
DOE OSTI2026

Advected carbon younger than the sediment fuels microbial metabolism in a pumped deep aquifer

Ever deeper wells are drilled worldwide to pump potable groundwater. Recent studies argue that overpumping compresses clays and releases reactive dissolved organic carbon (DOC), which in turn drives a series of microbial reactions that affect groundwater potability including arsenic concentrations. Here, we use a novel method to measure the radiocarbon ages of microbial RNA to determine the source of reactive or metabolizable DOC and argue against the compression of clays as the sole source of carbon. We show that microbial RNA (5,230; 5,550; 6,250 yr; n = 3 wells), DOC (280-10,800 yr; n = 13), and methane (modern to 6,240 yr; n = 3), from an overpumped deep aquifer in Bangladesh are much younger than the overlying clay layers deposited during the Pleistocene over 12,000 years ago. Mass-balance indicates that at least half of the carbon incorporated into RNA has to come from reactive DOC or methane that is advected downward via vertical recharge. This metabolism of advected organic carbon could have implications for the quality of water pumped from deep aquifers.

Biological and medical sciences↗
DOE OSTI2026

A Permanently Porous Chalcogen-Bonded Organic Framework

The nature of connectivity between constituent atomic or molecular building blocks is fundamental in shaping the properties and functionality of materials. The extrapolation of emergent interatomic interactions to enable functional materials has driven transformative technological advancements. However, the bonding interactions used in material design have been largely static since the emergence of dynamic covalent chemistry ~30 years ago. Here we demonstrate that non-covalent chalcogen bonding (Ch-bonding) is a distinct mode of interatomic connectivity for constructing functional materials by design. This is established by leveraging self-complementary assembly of 1,2,5-telluradiazole moieties to construct a honeycomb-type permanently porous Ch-bonded organic framework, assembled and stabilized solely through non-covalent Te...N contacts. Empirical and computational studies of electronic structure, structural healing and lattice dynamics highlight the pi-type electronic communication, controlled assembly and modulated lattice dynamics in Trip3Tez-I arising directly from the unique nature of the Te...N Ch-bonding that holds substantial implications for next generation crystalline semiconductors. In addition to introducing a distinct class of permanently porous frameworks, this work establishes Ch-bonding as a programmable molecular tool for constructing functional materials with distinct properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Boundary layer description of directional polymer crystallisation

Nearly fifty years ago Lovinger and Gryte suggested that the directional crystallization of a polymer was analogous to the quiescent isothermal crystallization experiment but at a supercooling where the crystal growth velocity was equal to the velocity of the moving front. Our experiments showed that this equivalence holds in a detailed manner at low directional velocities. To understand the underlying physics of these situations, we modeled the motion of a crystallization front in a liquid where the left side boundary is suddenly lowered below the melting point (Stefan's problem) but with the modification that the crystallization kinetics follow a version of the Avrami model. Our numerical results surprisingly showed that the results of the polymer analog track with the Stefan results which were derived for a simple liquid that crystallizes completely at its melting point; in particular, the position of the crystal growth-front evolved with time exactly as in the Stefan problem. The numerical solution also showed that the temperature in the immediate vicinity of the growth-front decreased with increasing front velocity, which is in line with Lovinger and Gryte's ansatz. To provide a clear theoretical understanding of these numerical results we derive a boundary layer solution to the governing coupled differential equations of the polymer problem. The analytical results are in agreement with our observations from experiments and numerical computations but show that this equivalence between the small molecule and polymer analog only holds in the limit where the crystallization enthalpy is much larger than the rate at which heat is conducted away in the polymer. In particular, in the context of the temperature profile, the enthalpy generated by the crystallisation process which is spread out over a narrow spatial region can be approximated as a point source whose location and temperature correspond to the Lovinger–Gryte ansatz.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Spiers Memorial Lecture: Theory of unimolecular reactions

One hundred years ago, at an earlier Faraday Discussion meeting, Lindemann presented a mechanism that provides the foundation for contemplating the pressure dependence of unimolecular reactions. Since that time, our ability to model and predict the kinetics of such reactions has grown in leaps and bounds through the synergy of ever more sophisticated experimental studies with increasingly high level theoretical analyses. Herein, this review begins with a brief historical overview of the progress from the Lindemann mechanism to the master equation, which now provides the cornerstone for most theoretical analyses. The current status of ab initio transition state theory based implementations of the master equation is then reviewed, beginning with a discussion of the energy resolved chemical conversion rates, followed by a review of the pressure dependence of the thermal kinetics. The latter discussion focusses on the collisional energy and angular momentum transfer rates as well as the complexities of non-thermal effects and of multiple-well multiple-channel reactions. The synergy with recent state-of-the-art experiments is used to motivate these discussions. Attempts to automate the calculations are also briefly reviewed. Throughout the discussion, we provide our perspective on current understanding and continuing challenges and opportunities. One key challenge relates to the coupling of sequences of reactions, which frequently leads to deviations from the classic presumption of thermal reactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The algae revolution 2.0: the potential of algae for the production of food, feed, fuel and bioproducts – why we need it now

Algae made our world possible, and it can help us make the future more sustainable; but we need to change the way we live and adopt new more efficient production systems, and we need to do that now. When the world was new, the atmosphere was mainly carbon dioxide, and no animal life was possible. Along came algae with the process of photosynthesis, and things began to change. Ancient cyanobacteria algae turned carbon dioxide into enormous sums of lipids, proteins and carbohydrates, while they secreted oxygen into the atmosphere. Over a billion years, as oxygen filled the air and algae filled the seas, animal life became possible. Eventually all that algae biomass became petroleum and natural gas, which for eons sat undisturbed in vast underground reservoirs, holding enormous sums of untapped energy. Less than 200 years ago humans learned to tap these energy reserves to create the world we know today, but in so doing, we have released millions of years of stored CO 2 back into the atmosphere. Algae can again help make the world a better place, but this will require new thinking and new ways of producing our food, feed and fuels. We need an algae revolution 2.0.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Radial structure and formation of the Milky Way disc

The formation of the Galactic disc is an enthusiastically debated issue. Numerous studies and models seek to identify the dominant physical process(es) that shaped its observed properties; for example, satellite accretion, starburst, quenching, gas infall, and stellar radial migration. Taking advantage of the improved coverage of the inner Milky Way provided by the SDSS DR16 APOGEE catalogue and of the ages published in the APOGEE-AstroNN Value Added Catalogue (VAC), we examined the radial evolution of the chemical and age properties of the Galactic stellar disc with the aim of better constraining its formation. Using a sample of 199 307 giant stars with precise APOGEE abundances and APOGEE-AstroNN ages, selected in a ±2 kpc layer around the galactic plane, we assessed the dependency as a function of guiding radius of (i) the median metallicity, (ii) the ridge lines of the [Fe/H] – [Mg/Fe] and age–[Mg/Fe] distributions, and (iii) the age distribution function (ADF). The giant star sample allows us to probe the radial behaviour of the Galactic disc from R g = 0 to 14–16 kpc. The thick disc [Fe/H] – [Mg/Fe] ridge lines follow closely grouped parallel paths, supporting the idea that the thick disc did form from a well-mixed medium. However, the ridge lines present a small drift in [Mg/Fe], which decreases with increasing guiding radius. At sub-solar metallicity, the intermediate and outer thin disc [Fe/H] – [Mg/Fe] ridge lines follow parallel sequences shifted to lower metallicity as the guiding radius increases. We interpret this pattern as the signature of a dilution of the interstellar medium from R g ~ 6 kpc to the outskirts of the disc, which occurred before the onset of the thin disc formation. The APOGEE-AstroNN VAC provides stellar ages for statistically significant samples of thin disc stars from the Galactic centre up to R g ~ 14 kpc. An important result provided by this dataset is that the thin disc presents evidence of an inside-out formation up to R g ~ 10 – 12 kpc. Moreover, about ~7 Gyr ago, the [Mg/Fe] ratio in the outer thin disc (R g > 10 kpc) was higher by about ~0.03–0.05 dex than in the more internal regions of the thin disc. This could be the fossil record of a pollution of the outer disc gas reservoir by the thick disc during its starburst phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Star formation in outer rings of S0 galaxies: IV. NGC 254: A double-ringed S0 with gas counter-rotation

Although S0 galaxies are usually considered “red and dead”, they often demonstrate star formation organized into ring structures. We aim to clarify the nature of this phenomenon and how it differs from star formation in spiral galaxies. We investigated the nearby, moderate-luminosity S0 galaxy NGC 254 using long-slit spectroscopy taken with the South African Large Telescope and publicly available imaging data. Applying a full spectral fitting, we analyzed gaseous and stellar kinematics as well as ionized gas excitation and metallicity and stellar population properties resolved by radius. An advanced approach of simultaneously fitting spectra and photometric data allowed us to quantify the fraction of hidden counter-rotating stars in this galaxy. We find that the ionized gas is counter-rotating with respect to the stars throughout NGC 254 disk, indicating an external origin of the gas. We argue the gas-rich galaxy merger from retrograde orbit as a main source of counter-rotating material. The star formation fed by this counter-rotating gas occurs within two rings: an outer ring at R = 55' - 70" and an inner ring at R = 18". The star formation rate is weak, 0.02 solar mass per year in total, and the gas metallicity is slightly subsolar. We estimated that the accretion of the gas occurred about 1 Gyr ago, and about 1% of all stars have formed in situ from counter-rotating gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Gaia -supported re-discovery of a remarkable weak line quasar from a variability and proper motion survey

We demonstrate that VPMS J170850.95+433223.7 is a weak line quasar (WLQ) which is remarkable in several respects. It was already classified as a probable quasar two decades ago, but with considerable uncertainty. The non-significant proper motion and parallax from the Gaia Early Data Release 3 have solidified this assumption. Based on previously unpublished spectra, we show that VPMS J170850.95+433223.7 is a WLQ at z = 2.345 with immeasurably faint broad emission lines in the rest-frame ultraviolet. A preliminary estimate suggests that it hosts a supermassive black hole of ~10 9 M ⊙ accreting close to the Eddington limit, perhaps at the super-Eddington level. We identify two absorber systems with blueward velocity offsets of 0.05 c and 0.1 c , which could represent high-velocity outflows, which are perhaps related to the high accretion state of the quasar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A giant umbrella-like stellar stream around the tidal ring galaxy NGC 922

Tidal ring galaxies (TRGs) are rarely observed in the local universe due to their intrinsically transient nature. The tidal ring structures are the result of strong interactions between gas-rich stellar disks and smaller galactic systems, and do not last longer than ~500 Myr. Therefore, these are perfect scenarios in which to look for the debris of recently accreted dwarf galactic systems. Our goal is to study the low surface brightness stellar structures around the TRG NGC 922 and to revise the hypothesis of its formation in light of these new data. We present new deep images of the TRG NGC 922 and its surroundings from the DESI Legacy survey data and from our observations with an amateur telescope. These observations are compared with results from high-resolution N-body simulations that were designed to reproduce an alternative formation scenario for this peculiar galaxy. Our new observations unveil that the low surface brightness stellar tidal structures around NGC 922 are much more complex than reported in previous works. In particular, the formerly detected tidal spike-like structure at the north-east of the central galaxy disk is not connected with the dwarf companion galaxy PGC 3080368, which has been suggested as the intruder triggering the ring formation of NGC 922. The deep images reveal that this tidal structure mainly has a fainter giant umbrella-like shape, and thus it was formed from the tidal disruption of a different satellite. Using the broad-band g, r, and z DESI LS images, we measured the photometric properties of this stellar stream, estimating a total absolute magnitude in the r band of M r = -17.0 ± 0.03 mag and a total stellar mass for the stream of between 6.9 and 8.5×10 8 M ⊙ . We performed a set of N-body simulations to reproduce the observed NGC922-intruder interaction, suggesting a new scenario for the formation of its tidal ring from the infall of a gas-rich satellite around 150 Myr ago. Finally, our deep images also reveal a tidal shell around the dwarf galaxy PGC 3080368, a possible fossil of a recent merger with a smaller satellite, which may suggest it is in its first infall towards NGC 922.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Evaluation of Low Dose Silicon Carbide Temperature Monitors

Thermocouples are generally used to provide real-time temperature indications in instrumented tests performed at materials and test reactors. Melt wires or paint spots are often included in such tests as an independent technique of detecting peak temperatures incurred during irradiation. In addition, less expensive static capsule tests, which have no leads attached for real-time data transmission, often rely on melt wires and paint spots as a post-irradiation technique for peak temperature indication. Unfortunately, these techniques are limited in that they can only detect whether a single temperature is or is not exceeded. Silicon carbide (SiC) monitors are advantageous because a single monitor can be used to determine the peak temperature reached within a relatively broad range (200 – 800°C). Although the use of SiC monitors was proposed more than five decades ago, the ultimate performance limits of this technique are not fully understood. The Nuclear Science User Facilities (NSUF) is the United States Department of Energy Office of Nuclear Energy's only designated nuclear energy user facility. Its mission is to provide nuclear energy researchers access to world-class capabilities and to facilitate the advancement of nuclear science and technology. This mission is supported by providing access to state-of-the-art experimental irradiation testing, post irradiation examination facilities, and high performance computing capabilities as well as technical and scientific assistance for the design and execution of projects. As part of an NSUF project, low dose silicon carbide monitors were irradiated in the Belgian Reactor 2 and were then evaluated both at the SCK•CEN and at Idaho National Laboratory's High Temperature Test Laboratory to determine their peak temperature achieved during irradiation. The technical significance of this work was that the monitors were irradiated to a dose that was significantly less than recommended in published literature. This paper will discuss the evaluation process, the irradiation test, and the performance of the low dose silicon carbide temperature monitors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World

Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.

42 ENGINEERING↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

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

Watching a signaling protein function: What has been learned over four decades of time-resolved studies of photoactive yellow protein

Photoactive yellow protein (PYP) is a signaling protein whose internal p-coumaric acid chromophore undergoes reversible, light-induced trans-to-cis isomerization, which triggers a sequence of structural changes that ultimately lead to a signaling state. Since its discovery nearly 40 years ago, PYP has attracted much interest and has become one of the most extensively studied proteins found in nature. The method of time-resolved crystallography, pioneered by Keith Moffat, has successfully characterized intermediates in the PYP photocycle at near atomic resolution over 12 decades of time down to the sub-picosecond time scale, allowing one to stitch together a movie and literally watch a protein as it functions. But how close to reality is this movie? To address this question, results from numerous complementary time-resolved techniques including x-ray crystallography, x-ray scattering, and spectroscopy are discussed. Emerging from spectroscopic studies is a general consensus that three time constants are required to model the excited state relaxation, with a highly strained ground-state cis intermediate formed in less than 2.4 ps. Persistent strain drives the sequence of structural transitions that ultimately produce the signaling state. Crystal packing forces produce a restoring force that slows somewhat the rates of interconversion between the intermediates. Moreover, the solvent composition surrounding PYP can influence the number and structures of intermediates as well as the rates at which they interconvert. When chloride is present, the PYP photocycle in a crystal closely tracks that in solution, which suggests the epic movie of the PYP photocycle is indeed based in reality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning

The 2024 Nobel Prize in Chemistry was awarded in part for de novo protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and three-dimensional structure data. AlphaFold2 and related models, including RoseTTAFold and ESMFold, employ specialized neural network architectures driven by attention mechanisms to infer relationships between sequence and structure. At a fundamental level, these AI/ML models operate on the long-standing hypothesis that the structure of a protein is determined by its amino acid sequence. More recently, AlphaFold2 has been adapted for the prediction of multiple protein conformations by subsampling multiple sequence alignments. Herein, we provide an overview of the deterministic relationship between sequence and structure, which was hypothesized over half a century ago with profound implications for the biological sciences ever since. We postulate that protein conformational dynamics are also determined, at least in part, by amino acid sequence and that this relationship may be leveraged for construction of AI/ML models dedicated to predicting protein conformational ensembles. Accordingly, we describe a conceptual model architecture, which may be trained on sequence data in combination with conformationally sensitive structural information, coming primarily from nuclear magnetic resonance (NMR) spectroscopy. Notwithstanding certain limitations in this context, NMR offers abundant structural heterogeneity conducive to conformational ensemble prediction. As NMR and other data continue to accumulate, sequence-informed prediction of protein structural dynamics with AI/ML has the potential to emerge as a transformative capability across the biological sciences.

Artificial intelligence↗
DOE OSTI2021

A next generation ultra short pulse reflectometry (USPR) diagnostic

Ultrashort Pulse Reflectometry (USPR) is a plasma diagnostic technique involving the propagation and reflection of ultrashort duration (~few ns) chirps. The reflected packets pass through a multichannel filter with time-of-flight measurements performed on each of the filtered packets. A next generation USPR system is under development, spanning 28–75 GHz, for use on compact, short duration, magnetically confined fusion devices. This system presents a dramatic increase in performance compared with an earlier USPR system employed on the LLNL Sustained Spheromak Physics Experiment device more than a decade ago. The new system replaces upconverting mixers with higher power active multiplier chains to generate mm-wave transmitter chirps, with custom time-of-flight electronics reducing the time per measurement by a factor of 3X. Finally, the system is equipped with a field programmable gate array for data acquisition and analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Artificial spin ice: Paths forward

Artificial spin ice systems are lithographically prepared arrays of interacting nanoscale magnetic moments with collective behavior resulting from the chosen array geometry. These many-body systems are unusual in that their simple constituent elements can be configured to design their interactions with exquisite control. They can then be probed experimentally over a remarkably large range of time scales and length scales, including imaging of the individual moments. The study of artificial spin ice has broadened well beyond the original focus on systems with connection to spin ice and ice models, and now the term is used in reference to many other structures that exhibit a much wider range of physical phenomena. Here in this perspective, we review progress in the field of artificial spin ice since its inception more than a decade ago. We then discuss prospects for future directions – continuing the exploration of nanomagnetism, statistical spin models, and the potential for technological devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Driving rotamak currents with minimal power dissipation

The Rotamak is a proposed thermonuclear fusion device which employs rotating magnetic fields (RMF) to generate an azimuthal current to produce a field-reversed configuration. The efficiency of the currents that produce the field reversal by RMFs was debated some 40 years ago. The debate revolved around whether the currents would incur dissipation by the conventional Spitzer perpendicular resistivity, or whether some other relation between current and dissipation would be more appropriate. By employing an electron–ion pitch-angle scattering model, we find that the dissipation is non-Spitzer in nature. However, curiously, there appears to exist a regime where the power dissipated to maintain the current becomes vanishingly small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗