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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Reconfigurable structure and tunable transport in synchronized active spinner materials

Ensembles of actuated colloids are excellent model systems to explore emergent out-of-equilibrium structures, complex collective dynamics, and design rules for the next generation materials. Here, we demonstrate that ferromagnetic microparticles suspended at an air-water interface and energized by an external rotating magnetic field spontaneously form dynamic ensembles of synchronized spinners in a certain range of the excitation field parameters. Each spinner generates strong hydrodynamic flows, and collective interactions of the multiple spinners promote a formation of dynamic lattices. On the basis of experiments and simulations, we reveal structural transitions from liquid to nearly crystalline states in this novel active spinner material and demonstrate that dynamic spinner lattices are reconfigurable, capable of self-healing behavior and that the transport of embedded inert cargo particles can be remotely tuned by the parameters of the external excitation field. Our findings provide insights into the behavior of active spinner materials with reconfigurable structural order and tunable functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic electron correlations with charge order wavelength along all directions in the copper oxide plane

In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on Bi 2 Sr 2 CaCu 2 O 8+δ , a prototypical cuprate superconductor, to probe electronic correlations within the CuO 2 plane. We discover a dynamic quasi-circular pattern in the x-y scattering plane with a radius that matches the wave vector magnitude of the well-known static charge order. Along with doping- and temperature-dependent measurements, our experiments reveal a picture of charge order competing with superconductivity where short-range domains along x and y can dynamically rotate into any other in-plane direction. This quasi-circular spectrum, a hallmark of Brazovskii-type fluctuations, has immediate consequences to our understanding of rotational and translational symmetry breaking in the cuprates. We discuss how the combination of short- and long-range Coulomb interactions results in an effective non-monotonic potential that may determine the quasi-circular pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Registration of the sorghum carbon–partitioning nested association mapping (CP–NAM) population

The sorghum [ Sorghum bicolor (L.) Moench] carbon-partitioning nested association mapping (CP_NAM) (Reg. no. MP-4, NSL 542189 MAP) population was developed at Clemson University, SC, using 11 diverse, male founder accessions, each crossed with a recurrent female parent ‘Grassl’. The male parents represent all five major botanical races and the four major agronomic types: cellulosic (5), sweet (3), grain (2) and forage (1). A set of 11 recombinant inbred line (RIL) families CP_NAM01 to CP_NAM011 were maintained, which consisted of 2,484 (F 6 ) individuals. Each RIL family contained a minimum of 193 individuals (CP_NAM01) and a maximum of 287 individuals (CP_NAM06). For the development of this population, the founder lines were judiciously selected from the sorghum Bioenergy Association Panel based on carbon-partitioning phenotypes that make this population an ideal genetic resource for dissecting a wide range of agronomic and compositional traits for basic and applied research. The founder accessions of the CP_NAM were phenotypically characterized for various traits, including agronomic, biomass and related components, and additional compositional components. Each of the 11 F 6 RIL families of the CP_NAM were genotyped using genotyping-by-sequencing analysis, and 144,087 single nucleotide polymorphisms were generated for each individual. Genotypic information along with phenotypic data were used for the characterization of this population and to explore the range of phenotypes that permits the understanding of carbon-partitioning dynamics. This population is a unique resource for researchers to study a wide range of contrasting carbon-partitioning characteristics in sorghum to understand the genetic architecture underlying whole-plant carbon partitioning and allocation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Negative thermal expansion coefficient and amorphization in defective 4H-SiC

This paper presents thermal expansion coefficient (TEC) and amorphization in 4H-SiC containing point defects at different concentrations. We considered vacancy defects, interstitial defects, and Frenkel pair defects and investigated the thermomechanical response of the lattice over a wide range of temperatures using classical molecular dynamics simulations. The results show that 4H-SiC with vacancy defects exhibits a negative TEC above a critical defect density of around 9% (irrespective of the temperature). With interstitial defects, it exhibits a positive TEC (regardless of the defect density), and with Frenkel pair defects it shows a transition from positive TEC to negative TEC for a defect density greater than 8%. The coupling between temperature-induced expansion and defect-introduced stress in the lattice forms the mechanistic basis for the observed variation in TEC. Furthermore, the specific heat decreases rapidly with an increase in defect density at room temperature, with the highest sensitivity of the lattice observed for the Frenkel pair defects followed by interstitial defects and then by vacancy defects. Finally, these findings highlight the critical implications of defects on thermal expansion behavior of 4H-SiC with applications in radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

QCD hidden-color hexadiquark in the core of nuclei

Hidden-color configurations are a key prediction of QCD with important physical consequences. In this work we examine a QCD color-singlet configuration in nuclei formed by combining six scalar [ud] diquarks in a strongly bound SU (3) C channel. The resulting hexadiquark state is a charge-2, spin-0, baryon number-4, isospin-0, color-singlet state. It contributes to alpha clustering in light nuclei and to the additional binding energy not saturated by ordinary nuclear forces in as well as the alpha-nuclei sequence of interest for nuclear astrophysics. We show that the strongly bound combination of six scalar isospin-0 [ud] diquarks within the nuclear wave function - relative to free nucleons - provides a natural explanation of the EMC effect measured by the CLAS collaboration's comparison of nuclear parton distribution function ratios for a large range of nuclei. Overall, these experiments confirmed that the EMC effect; i.e., the distortion of quark distributions within nuclei, is dominantly identified with the dynamics of neutron-proton (“isophobic”) short-range correlations within the nuclear wave function rather than proton-proton or neutron-neutron correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Predictions of Boron Phase Stability Using an Efficient Bayesian Machine Learning Interatomic Potential

Thermodynamic phase stability of three elemental boron allotropes, i.e., α-B, β-B, and γ-B, was investigated using a Bayesian interatomic potential trained via a sparse Gaussian process (SGP). SGP potentials trained with datasets from on-the-fly active learning achieve quantum mechanical level accuracy when employed in molecular dynamics simulations to predict wide-ranging thermodynamic, structural, and vibrational properties. The simulated phase diagram (500~1400 K and 0~16 GPa) agrees with experimental measurements. The SGP-based MD simulations also successfully predicted that the B13 defect is critical in stabilizing β-B below 700 K. At higher temperatures, the entropy becomes the dominant factor, making β-B the more stable phase over α-B. Furthermore, this Letter demonstrates that SGP potentials based on a training set consisting of defect-free-only systems could make correct predictions of defect-related phenomena in solid-state crystals, paving the path to investigate crystal phase stability and transitions.

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

Late Stage Domain Coarsening Dynamics of Lamellar Block Copolymers

Block copolymer (BCP) phase separation dynamics can be expected to differ significantly from that of the polymer blends due to the constraint of chain connectivity. BCP phase separation dynamics has been studied theoretically, but there has been little experimental evidence to confirm the BCP domain growth scaling laws put forward theoretically. Here, we investigate the dynamics of late-stage lamellar BCP domain coarsening and find that the scaling exponent for lamellar domain growth is ≈1/6 (0.17), irrespective of the annealing temperature, a value close to the scaling exponent of 0.2 predicted by theoretical studies. Furthermore, we show that the prefactors in the domain coarsening equation show Arrhenius dependence on temperature, indicating that the BCP domain growth dynamics is Arrhenius over the temperature range investigated.

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

Estimating the strength of selection for new SARS-CoV-2 variants

Abstract Controlling the SARS-CoV-2 pandemic becomes increasingly challenging as the virus adapts to human hosts through the continual emergence of more transmissible variants. Simply observing that a variant is increasing in frequency is relatively straightforward, but more sophisticated methodology is needed to determine whether a new variant is a global threat and the magnitude of its selective advantage. We present two models for quantifying the strength of selection for new and emerging variants of SARS-CoV-2 relative to the background of contemporaneous variants. These methods range from a detailed model of dynamics within one country to a broad analysis across all countries, and they include alternative explanations such as migration and drift. We find evidence for strong selection favoring the D614G spike mutation and B.1.1.7 (Alpha), weaker selection favoring B.1.351 (Beta), and no advantage of R.1 after it spreads beyond Japan. Cutting back data to earlier time horizons reveals that uncertainty is large very soon after emergence, but that estimates of selection stabilize after several weeks. Our results also show substantial heterogeneity among countries, demonstrating the need for a truly global perspective on the molecular epidemiology of SARS-CoV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Hydrodynamic spin-orbit coupling in asynchronous optically driven micro-rotors

Abstract Vortical flows of rotating particles describe interactions ranging from molecular machines to atmospheric dynamics. Yet to date, direct observation of the hydrodynamic coupling between artificial micro-rotors has been restricted by the details of the chosen drive, either through synchronization (using external magnetic fields) or confinement (using optical tweezers). Here we present a new active system that illuminates the interplay of rotation and translation in free rotors. We develop a non-tweezing circularly polarized beam that simultaneously rotates hundreds of silica-coated birefringent colloids. The particles rotate asynchronously in the optical torque field while freely diffusing in the plane. We observe that neighboring particles orbit each other with an angular velocity that depends on their spins. We derive an analytical model in the Stokes limit for pairs of spheres that quantitatively explains the observed dynamics. We then find that the geometrical nature of the low Reynolds fluid flow results in a universal hydrodynamic spin-orbit coupling. Our findings are of significance for the understanding and development of far-from-equilibrium materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Visualizing interfacial collective reaction behaviour of Li–S batteries

Benefiting from high energy density (2,600 Wh kg -1 )) and low cost, lithium-sulfur (Li-S) batteries are considered promising candidates for advanced energy-storage systems. Despite tremendous efforts in suppressing the long-standing shuttle effect of lithium polysulfides, understanding of the interfacial reactions of lithium polysulfides at the nanoscale remains elusive. This is mainly because of the limitations of in situ characterization tools in tracing the liquid-solid conversion of unstable lithium polysulfides at high temporal-spatial resolution. There is an urgent need to understand the coupled phenomena inside Li-S batteries, specifically, the dynamic distribution, aggregation, deposition and dissolution of lithium polysulfides. Here, by using in situ liquid-cell electrochemical transmission electron microscopy, we directly visualized the transformation of lithium polysulfides over electrode surfaces at the atomic scale. Notably, an unexpected gathering-induced collective charge transfer of lithium polysulfides was captured on the nanocluster active-centre-immobilized surface. It further induced an instantaneous deposition of nonequilibrium Li2S nanocrystals from the dense liquid phase of lithium polysulfides. Without mediation of active centres, the reactions followed a classical single-molecule pathway, lithium polysulfides transforming into Li 2 S 2 and Li 2 S step by step. Molecular dynamics simulations indicated that the long-range electrostatic interaction between active centres and lithium polysulfides promoted the formation of a dense phase consisting of Li + and S n 2- (2 < n ≤ 6), and the collective charge transfer in the dense phase was further verified by ab initio molecular dynamics simulations. Finally, the collective interfacial reaction pathway unveils a new transformation mechanism and deepens the fundamental understanding of Li-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Argon equation of state data to 1 TPa: Shock compression experiments and simulations

Argon is the most abundant noble gas on Earth and its noble, atomic fluid nature makes it an excellent candidate for comparison of experiment and theory at extreme conditions. For this study, we performed a combined computational and experimental study on shock compressed cryogenic liquid argon. Using Sandia's Z machine, we shock compressed liquid argon to 600 GPa and reshock states up to 950 GPa. Laser shock experiments at the Omega Laser facility extend the principal Hugoniot to 1000 GPa and provided temperature data along the principal Hugoniot. The plate impact experiments and laser shock experiments used well-characterized impedance matching standards and demonstrate consistent results between the two platforms over a common range. Density functional theory based molecular dynamics simulations provided additional data on the Hugoniot to 600 GPa. The combined experimental data and simulation results provide constraints on the development of new equation of state models at extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Dynamic magnetic phase transition induced by parametric magnon pumping

Uncovering pathways to optically drive magnetic order-disorder transitions on ultrashort timescales can lead to the realization of novel out-of-equilibrium quantum phenomena. A long-sought pathway is to directly excite a highly nonthermal energy-momentum distribution of magnons, bypassing both charge and lattice degrees of freedom. However, this remains elusive owing to the weak coupling and large momentum mismatch between photons and magnons. Here we demonstrate strong parametric excitation of magnons across the entire Brillouin zone of the antiferromagnetic insulator Sr 2 ⁢Cu 3 ⁢O 4 ⁢Cl 2 by periodically modulating the superexchange interaction with the electric field of light. The excitation efficiency is greatly enhanced by tuning to the van Hove singularity in the magnon spectrum, sufficient to transiently collapse the antiferromagnetic state using a pulsed laser field of 10 9 V/m. The order parameter recovery timescale increases by over 1000 times as a function of excitation density, reflecting a crossover from high- to low-energy magnon dominated decay dynamics. This electric-field induced parametric magnon pumping mechanism is applicable to a broad range of magnetic insulators and opens up the possibility of dynamically engineering magnon distributions by design.

antiferromagnetism↗
DOE OSTI2024

Universal Spreading of Conditional Mutual Information in Noisy Random Circuits

For this work, we study the evolution of conditional mutual information (CMI) in generic open quantum systems, focusing on one-dimensional random circuits with interspersed local noise. Unlike in noiseless circuits, where CMI spreads linearly while being bounded by the light cone, we find that noisy random circuits with an error rate 𝑝 exhibit superlinear propagation of CMI, which diverges far beyond the light cone at a critical circuit depth 𝑡 𝑐 ∝ 𝑝 −1 . We demonstrate that the underlying mechanism for such rapid spreading is the combined effect of local noise and a scrambling unitary, which selectively removes short-range correlations while preserving long-range correlations. To analytically capture the dynamics of CMI in noisy random circuits, we introduce a coarse-graining method, and we validate our theoretical results through numerical simulations. Furthermore, we identify a universal scaling law governing the spreading of CMI.

decoherence↗
DOE OSTI2022

Predicting initial dissolution rates using structural features from molecular dynamics simulations

Predicting chemical durability of glass materials is important for various applications from daily life such as drink glass and kitchen ware to advanced technologies such as nuclear waste disposal and biomedicine. In this work, we explored prediction of initial dissolution rate through structural features from molecular dynamics (MD) simulations for a wide range of glass compositions (total 28) including borosilicate and aluminosilicate glasses, ZrO 2 -containing and V 2 O 5 -containing boroaluminosilicate glasses. The initial dissolution rates (r 0 ) measured experimentally at 90 °C with varying solution conditions were correlated with structural features (e.g., polyhedral linkages and non-bridging oxygen species) obtained from MD simulations, either from this study or from literature. Since hydrolysis of the glass network through breaking of the network former linkages (e.g., Si-O-Si, Si-O-Al, etc.) is a critical step of network glass dissolution, the statistics of these linkages obtained from MD were correlated to r0 through linear regression, where the coefficient of determination (R 2 ) and root mean square error are found to be 0.949 and 0.681, respectively. This model was compared and discussed with existing models developed by various approaches including machine learning, the kinetic rate equation, topological constraint theory, and other descriptors from MD simulations. The discussion provides insights on future model improvements to predict glass dissolution. In addition, the impact of V 2 O 5 on the glass dissolution was examined in detail, implicating that the impact is not the same across all glass compositions and test conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Plasma Assisted Combustion and Chemical Processing: Chapter 9 - Plasma Diagnostics

Plasma dynamics and chemistry have a broad range of timescales from picoseconds to milliseconds. In addition, it involves nonequilibrium energy transfer between electrons, ions, electronically and vibrationally excited states, radicals, intermediate species, and reactants and products as well as surface charges and chemistry. To understand plasma physics and chemistry, it is essential to conduct time and space resolved, quantitative detection of nonequilibrium temperature distributions, electron energy and number density, electric field, and species concentrations. There are enormous publications and review articles on this subject. The focus of this chapter is to be placed on the most recent progress in gas phase plasma properties and chemistry, especially on optical emission spectroscopy, laser absorption spectroscopy, Faraday rotational spectroscopy, Raman and Thompson scattering, femtosecond and picosecond (fs/ps) coherent anti-Stokes Raman scattering (CARS) spectroscopy, and electric field-induced second harmonic generation methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

High Penetration Power Electronics Grid: Modeling and Simulation Gap Analysis

Increased penetration of power electronics in the grid is happening through development of high-power drives (like in Type 3 or 4 wind turbines, industrial drives, etc.), high-voltage direct current (HVdc) systems, flexible alternating current transmission systems (FACTS), energy storage systems (ESSs), inverter-based renewables like solar and wind, electric vehicle chargers, and other technologies. Ongoing research and development in new power electronic technologies including, but not limited to, solid-state power substations (SSPS), extreme fast charging (XFC), solid-state transformers, and multi-port power electronics that integrate multiple sources/loads will further increase penetration levels. To ensure stakeholders can integrate high penetration of power electronic technologies safely and reliably requires tools and methods to assess and evaluate their impact on the grid. Objectives: This report surveys, assesses, and analyzes commercially available and open-source tools that can support the assessment and evaluation of power electronics in future grids with high penetration levels. The study includes aspects that range from power flow analysis to dynamics evaluation (including hardware-in-the-loop – HIL testing) for such systems. The challenges and gaps associated with the current generation of toolsets available to assess the technical impact of introducing high penetration of power electronics are reported. The method is summarized in Figure ES-1.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Accelerator Real-time Edge AI for Distributed Systems (READS) (Proposal)

Over the last decade, Machine Learning (ML) technologies have slowly made their way into the accelerator community. Rapid advances in recent years in deep learning, particularly reinforcement learning for control system applications and the accessibility of deep learning in embedded hardware, have generated renewed interest and spawned a number of applications. The Fermilab Accelerator Complex, shown in Fig. 1, has provided High Energy Physics (HEP) experiments with proton beams for nearly fifty years. The current focus of the laboratory is its world-class experimental program at the intensity frontier. While increasing beam intensity certainly presents its own challenges, preserving beam size while minimizing beam losses – particles lost through interactions with the beam vacuum pipe – turns out to be, in many ways, the main challenge. The accelerator is controlled via a complex system of hundreds of thousands of devices. Enabling fine tuning and real-time optimization of their parameters using ML methods and stepping beyond experience-based reasoning of human operators are key to the success of future intensity upgrades. Our objective will be to integrate ML into accelerator operations and furthermore, provide an accessible framework, which can also be used by a broad range of other accelerator systems with dynamic tuning needs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Air Carbon for Algae Production (AirCAP) – Expanding algae resource potential via direct (in-pond) air-CO2 capture.

Microalgae biofuel production potential in the United States is constrained by a lack of suitable cultivation locations within a close proximity to CO2 point-sources. Initial estimates suggest that removing the requirement of a concentrated CO2 source expands resource potential ten-fold, allowing the projection of production levels that approach levels of current U.S. diesel consumption. Decoupling cultivation locations from concentrated CO2 point-sources requires direct capture of air-CO2 into the pond bulk at a rate sufficient to meet maximum expected carbon assimilation rates (10 g C/m2-day and higher). Enhancement of the ingassing rate via chemical reaction, the direct reaction of dissolved CO2 with hydroxide ions, has been proposed as a mechanism to increase the ingassing rate of air-CO2. The central objectives of this project are to validate whether chemically enhanced air-CO2 ingassing rates in large raceway ponds can meet or exceed the level required to support high levels of algae productivity, then subsequently identify alkaliphilic strains able to withstand such conditions while maintaining a biomass productivity that enables process economics. Full scale ponds (~1 acre, unlined) will be used to validate ingassing rates as a function of pH expected at scale in a series of abiotic experiments. To date, mass-transfer dynamics have been characterized in ponds ranging from 1 to 1,000 m2. Initial results will be presented describing the mass transfer coefficient in 1-acre (~4,000 m2), unlined ponds. The maximum expected carbon ingassing rate will be measured during ingassing trials, in which pond pH is displaced from equilibrium via the addition of a strong base, with the subsequent decrease in pH (and increase in dissolved inorganic carbon) corresponding to the air-CO2 absorption rate. A mass-transfer model, validated with experimental results, will be used to project ingassing rates expected at pond scales (10 acres) required for production of commodity chemicals.

09 BIOMASS FUELS↗