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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Factoring the strong CP problem

We present a new mechanism to solve the strong CP problem using $N\geq2$ axions, each dynamically relaxing part of the $\bar\theta$ parameter. At high energies $M\gg\Lambda_{QCD}$ the $SU(3)_{c}$ group becomes the diagonal subgroup of an $SU(3)^{N}$ gauge group, and the non-perturbative effects in each individual $SU(3)$ factor generate a potential for the corresponding axion. The vacuum is naturally aligned to ensure $\bar\theta=0$ at low energies, and the masses of these axions can be much larger than for the standard QCD axion. This mechanism avoids the introduction of a discrete $Z_2$ symmetry and associated 'mirror' copies of the SM fermions, and also avoids the introduction and stabilization of new light colored states to modify the running of the QCD gauge coupling found in other heavy axion models. This strengthens the motivation for axion-like particles solving the strong CP problem at points beyond the standard QCD axion curve in the $(m_a, f_a)$ plane.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Computational Insights into Fuels and Chemicals Extraction from Microbial Biorefineries

Over the past two decades, substantial investments have been made in engineering microorganisms to produce specific fuels and chemicals as part of the global bioeconomy. Many target molecules accumulate intracellularly, and a challenge is how to effectively extract the product from the cells without needing to destroy them due to the barrier imposed by the cell membrane. For some hydrophobic compounds, an organic overlay is an effective strategy for nondestructive product extraction, although the relationship between functional groups on the product and the rate of extraction are not well understood. Through both biased and unbiased molecular dynamics simulations for a range of fatty acyl compounds and terpenoids, we directly compute permeability coefficients for different steps of the extraction process. Via comparative analysis between the calculated permeability coefficients and observed interactions between the compounds and the membrane, we determine how the rate limiting steps vary depending on product chemistry. For instance, fatty aldehydes are found to transfer very rapidly across the membrane bilayer relative to alcohols, although their comparable rate of extraction into the organic phase makes them equally effective at extraction from the cell. In assessing the terpenoids, it is found that in general a modestly hydrophilic product improves desorption rates into an organic phase sufficiently to make up for their lower bilayer crossing rate. With this new insight, we can more effectively engineer microorganisms towards the production of these modestly hydrophilic fuel precursors or chemicals.

09 BIOMASS FUELS↗
DOE OSTI2020

Sequence-selective dynamic covalent assembly of information-bearing oligomers

Relatively robust dynamic covalent interactions have been employed extensively to mediate molecular self-assembly reactions; however, these assembly processes often do not converge to a thermodynamic equilibrium, instead yielding mixtures of kinetically-trapped species. Here, we report a dynamic covalent self-assembly process that mitigates kinetic trapping such that multiple unique oligomers bearing covalently coreactive pendant groups are able to undergo simultaneous, sequence-selective hybridization with their complementary strands to afford biomimetic, in-registry molecular ladders with covalent rungs. Analogous to the thermal cycling commonly employed for nucleic acid melting and annealing, this is achieved by raising and lowering the concentration of a multi-role reagent to effect quantitative dissociation and subsequently catalyze covalent bond rearrangement, affording selective assembly of the oligomeric sequences. The hybridization specificity afforded by this process further enabled information encoded in oligomers to be retrieved through selective hybridization with complementary, mass-labeled sequences.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Crystal structure and physical properties of Mo{sub 2}B: First-principle calculations

Several decades ago, Mo{sub 2}B was assumed to have an Al{sub 2}Cu-type structure with I4/mcm space group. Using ab initio phonon calculations, we identify the earlier proposed Al{sub 2}Cu-type structure is dynamically unstable at ambient pressure. An energetically more favorable phase with the tetragonal I4/m structure was then predicted by employing frozen-phonon technique. The currently predicted I4/m phase is mechanically and dynamically stable and energetically more favorable than that of the earlier proposed Al{sub 2}Cu-type structure. The electronic structures calculations indicate that Mo{sub 2}B is a metal with several bands crossing the Fermi level. Our analysis indicates that the three-dimensional network of the covalent Mo-B bond is responsible for the ultra-incompressible property of Mo{sub 2}B.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

End-anchored polymers in good solvents from the single chain limit to high anchoring densities

An increasing number of applications utilize grafted polymer layers to alter the interfacial properties of solid substrates, motivating refinement in our theoretical understanding of such layers. To assess existing theoretical models of them, we have investigated end-anchored polymer layers over a wide range of grafting densities, σ, ranging from a single chain to high anchoring density limits, chain lengths ranging over two orders of magnitude, for very good and marginally good solvent conditions. We compare Monte Carlo and molecular dynamics simulations, numerical self-consistent field calculations, and experimental measurements of the average layer thickness, h, with renormalization group theory, the Alexander–de Gennes mushroom theory, and the classical brush theory. Our simulations clearly indicate that appreciable inter-chain interactions exist at all simulated areal anchoring densities so that there is no mushroom regime in which the layer thickness is independent of σ. Moreover, we find that there is no high coverage regime in which h follows the predicted scaling, h ∼ Nσ1/3, for classical polymer brushes either. Given that no completely adequate analytic theory seems to exist that spans wide ranges of N and σ, we applied scaling arguments for h as a function of a suitably defined reduced anchoring density, defined in terms of the solution radius of gyration of the polymer chains and N. We find that such a scaling approach enables a smooth, unified description of h in very good solvents over the full range of anchoring density and chain lengths, although this type of data reduction does not apply to marginal solvent quality conditions.

Whitmore, Mark D.↗
DOE OSTI2021

The ultrafast Kerr effect in anisotropic and dispersive media

The ultrafast optical Kerr effect (OKE) is widely used to investigate the structural dynamics and interactions of liquids, solutions, and solids by observing their intrinsic nonlinear temporal responses through nearly collinear four-wave mixing. Non-degenerate mixing schemes allow for background free detection and can provide information on the interplay between a material’s internal degrees of freedom. Here, we show a source of temporal dynamics in the OKE signal that is not reflective of the internal degrees of freedom but arises from a group index and momentum mismatch. It is observed in two-color experiments on condensed media with sizable spectral dispersion, a common property near an optical resonance. In particular, birefringence in crystalline solids is able to entirely change the character of the OKE signal via the off-diagonal tensor elements of the nonlinear susceptibility. We develop a detailed description of the phase-mismatched ultrafast OKE and show how to extract quantitative information on the spectrally resolved birefringence and group index from time-resolved experiments in one and two dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Possible quadrupole-order-driven commensurate-incommensurate phase transition in B20 CoGe

For this study, the B20-type cobalt germanide CoGe was investigated by measuring the specific heat, resistivity, and 59 Co nuclear magnetic resonance (NMR). We observed a phase transition at T Q = 13.7 K, evidenced by a very narrow peak of the specific heat and sharp changes of the nuclear spin-spin (T 2 –1 ) and spin-lattice ( T 1 – 1 ) relaxation rates. The fact that the entropy release is extremely small and the Knight shift is almost independent of temperature down to low temperatures as anticipated in a paramagnetic metal indicates that the T Q transition is of nonmagnetic origin. In addition, we detected a crossover scale T 0 ~ 30 K below which the resistivity and the NMR linewidth increase, and T 1 –1 is progressively distributed in space, that is, a static and dynamical spatial inhomogeneity develops. While the order parameter for the T Q transition remains an open question, a group-theoretical analysis suggests that the finite electric quadrupole density arising from the low local site symmetry at cobalt sites could drive the crystal symmetry lowering from the P2 1 3 symmetry that is commensurate to the R3 symmetry with an incommensurate wave vector, which fairly well accounts for the T Q transition. The quadrupole-order-driven commensurate-incommensurate phase transition may be another remarkable phenomenon arising from the structural chirality inherent in the noncentrosymmetric B20 family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Hund bands in spectra of multiorbital systems

Spectroscopy experiments are routinely used to characterize the behavior of strongly correlated systems. An in-depth understanding of the different spectral features is thus essential. Here, we show that the spectrum of the multiorbital Hubbard model exhibits unique Hund bands that occur at energies given only by the Hund coupling J H , as distinct from the Hubbard satellites following the interaction U. We focus on experimentally relevant single-particle and optical spectra that we calculate for a model related to iron chalcogenide ladders. The calculations are performed via the density-matrix renormalization group and Lanczos methods. Finally, the generality of the implications is verified by considering a generic multiorbital model within dynamical mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Intrinsic low thermal conductivity in weakly ionic rocksalt structures

A fundamental challenge in thermoelectric (TE) material research is meeting the simultaneous requirements of high carrier mobility and low thermal conductivity. Simple crystal structures are ideal for maintaining high carrier mobility, but they usually have high thermal conductivity. In this paper, we show by first-principles lattice dynamics and Boltzmann transport calculations that weakly ionic rocksalt structures exhibit strong lattice anharmonicity and low acoustic-phonon group velocity, which combine to produce intrinsic low thermal conductivity. Finally, we unveil microscopic mechanisms that explain experimental observations and provide insights for TE material design and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Deuteron-induced nucleon transfer reactions within an ab initio framework: First application to p -shell nuclei

Low-energy transfer reactions in which a proton is stripped from a deuteron projectile and dropped into a target play a crucial role in the formation of nuclei in both primordial and stellar nucleosynthesis, as well as in the study of exotic nuclei using radioactive beam facilities and inverse kinematics. Here, ab initio approaches have been successfully applied to describe the 3 H(d,n) 4 He and 3 He(d,p) 4 He fusion processes. An ab initio treatment of transfer reactions would also be desirable for heavier targets. In this work, we extend the ab initio description of (d,p) reactions to processes with light p-shell nuclei. As a first application, we study the elastic scattering of deuterium on 7 Li and the 7 Li(d,p) 8 Li transfer reaction based on a two-body Hamiltonian. We use the no-core shell model to compute the wave functions of the nuclei involved in the reaction, and describe the dynamics between targets and projectiles with the help of microscopic-cluster states in the spirit of the resonating group method. The shapes of the excitation functions for deuterons impinging on 7 Li are qualitatively reproduced up to the deuteron breakup energy. The interplay between d– 7 Li and p– 8 Li particle-decay channels determines some features of the 9 Be spectrum above the d+ 7 Li threshold. Our prediction for the parity of the 17.298 MeV resonance is at odds with the experimental assignment. Deuteron stripping reactions with p-shell targets can now be computed ab initio , but calculations are very demanding. Finally, a quantitative description of the 7 Li(d,p) 8 Li reaction will require further work to include the effect of three-nucleon forces and additional decay channels and to improve the convergence rate of our calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Ab Initio Study of the Beryllium Isotopes 7 Be to 12 Be

We present a systematic ab initio study of the low-lying states in beryllium isotopes from 7 Be to 12 Be using nuclear lattice effective field theory with the N 3 ⁢LO interaction. Our calculations achieve good agreement with experimental data for energies, radii, and electromagnetic properties. We introduce a novel, model-independent method to quantify nuclear shapes, uncovering a distinct pattern in the interplay between positive and negative parity states across the isotopic chain. By combining Monte Carlo sampling of the many-body density operator with a novel nucleon-grouping algorithm, the prominent two-center cluster structures, the emergence of one-neutron halo, complex nuclear molecular dynamics such as 𝜋 orbital and 𝜎 orbital, emerge naturally.

binding energy & masses↗
DOE OSTI2016

Storyline Visualizations of Eye Tracking of Movie Viewing

Storyline visualizations offer an approach that promises to capture the spatio-temporal characteristics of individual observers and simultaneously illustrate emerging group behaviors. We develop a visual analytics approach to parsing, aligning, and clustering fixation sequences from eye tracking data. Visualization of the results captures the similarities and differences across a group of observers performing a common task. We apply our storyline approach to visualize gaze patterns of people watching dynamic movie clips. Storylines mitigate some of the shortcomings of existent spatio-temporal visualization techniques and, importantly, continue to highlight individual observer behavioral dynamics.

dynamic time warping↗
DOE OSTI2015

Microscopic Heavy-Ion Theory: Final Report, February 2014-June 2015

The Vanderbilt nuclear theory group conducts research in the areas of low-energy nuclear reactions and in neutrino oscillations. Specially, we study dynamics of nuclear reactions microscopically, in particular for neutron-rich nuclei which will be accessible with current and future radioactive ion beam facilities. The neutrino work concentrates on constructing computational tools for analyzing neutrino oscillation data. The most important of these is the analysis of the Super K atmospheric data. Our research concentrates on the following topics which are part of the DOE Long-Range Plan: STUDIES OF LOW-ENERGY REACTIONS OF EXOTIC NUCLEI (Professors Umar and Oberacker), including sub-barrier fusion cross sections, capture cross sections for superheavy element production, and nuclear astrophysics applications. Our theory project is strongly connected to experiments at RIB facilities around the world, including NSCL-FRIB (MSU) and ATLAS-CARIBU (Argonne). PHENOMENOLOGY OF NEUTRINO OSCILLATIONS (Prof. Ernst), extracting information from existing neutrino oscillation experiments and proposing possible future experiments in order to better understand the oscillation phenomenon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Models and methods for assessing the value of HVDC and MVDC technologies in modern power grids

This report reflects the results of U.S. Department of Energy’s (DOE) Grid Modernization project 0074 “Models and methods for assessing the value of HVDC [high-voltage direct current] and MTDC [multi-terminal direct current] technologies in modern power grids.” The work was done by the Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) in cooperation with Mid-Continent Independent System Operator (MISO) and Siemens. The main motivation of this study was to show the benefit of using direct current (DC) systems larger than those in existence today as they overlap with the alternating current (AC) systems. Proper use of their flexibility in terms of active/reactive power control and fast response can provide much-needed services to the grid at the same time as moving large blocks of energy to take advantage of cost diversity. Ultimately, the project’s success will enable decision-makers and investors to make well-informed decisions regarding this use of DC systems. This project showed the technical feasibility of HVDC macrogrid for frequency control and congestion relief in addition to bulk power transfers. Industry-established models for commonly used technologies were employed, along with high-fidelity models for recently developed HVDC converter technologies; like the modular multilevel converters (MMCs), a voltage source converters (VSC). Models for General Electric Positive Sequence Load Flow (GE PSLF) and Siemens Power System Simulator (PSS/E), widely used analysis programs, were for the first time adapted to include at the same time both Western Electricity Coordinating Council (WECC) and Eastern Interconnection (EI), the two largest North American interconnections. The high-fidelity models and their control were developed in detail for MMC system and extended to HVDC systems in point-to-point and in three-node multi-terminal configurations. Using a continental-level mixed AC-DC grid model, and using a HVDC macrogrid power flow and transient stability model, the results showed that the HVDC macrogrid relieved congestion and mitigated loop flows in AC networks, and provided up to 24% improvement in frequency responses. These are realistic studies, based on the 2025 heavy summer and EI multi-regional modeling working group (MMWG) 2026 summer peak cases. This work developed high-fidelity models and simulation algorithms to understand the dynamics of MMC. The developed models and simulation algorithms are up to 25 times faster than the existing algorithms. Models and control algorithms for high-fidelity models were designed and tested for point-to-point and multi-terminal configurations. The multi-terminal configuration was tested connecting simplified models of EI, WI, and Electric Reliability Council of Texas (ERCOT). The developed models showed up to 45% improvement in frequency response with the connection of all the three asynchronous interconnections in the United States using fast and advanced DC technologies like the multi-terminal MMC-DC system. Future work will look into developing high-fidelity models of other advanced DC technologies, combining high-fidelity models with the continental-level model, incorporating additional services. More scenarios involving large-scale HVDC and MTDC will be evaluated.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Advanced Microscopy and Spectroscopy for Probing and Optimizing Electrode-Electrolyte Interphases in High Energy Lithium Batteries (Final Scientific/Technical Report)

The earliest developed LiCoO 2 layered oxide cathode material sparked the development of other layered cathode materials, dominating the positive electrode materials for lithium ion batteries. Within the practical operating conditions of today, the current generation layered oxide materials do not meet the future energy storage demands of 350 Wh kg -1 at cell level. Li-rich layered oxide (LRLO) materials have the potential to meet the high energy demands. Unlike the classical layered oxides, LRLO materials exhibit capacities that go beyond conventional topotactic mechanistic theoretical values. Despite its high capacities, this material has several challenges (voltage fading, structural instability, sluggish kinetics, cathode electrolyte interphase instability, etc.) that must be overcome in order to reach commercialization. In the past five years, our research group has made great progress on developing advanced characterization techniques coupled with atomic scale modeling to properly characterize the dynamic phenomena that govern the performance limitations of LRLO materials. Furthermore, our efforts have guided the material synthesis and surface modification to improve capacity retention. By carefully controlling the oxygen activities through the creation of uniform oxygen vacancies, we were able to avoid structural decomposition in LRLO. Our materials deliver a discharge capacity as high as 306 mAh g -1 with an initial coulombic efficiency of 90.6%. Furthermore, they do not exhibit obvious capacity decay with a reversible capacity over 300 mAh g -1 after 100 cycles at 0.1 C-rate. Our approach demonstrates the critical needs for advanced diagnosis and characterization. It is through the in-depth understanding of these high voltage cathode materials at atomistic and molecular level and their dynamic changes during the operation of batteries; we can successfully formulate strategies to further optimize this class of cathode materials, especially for the voltage instabilities. The diagnostic tools developed here can also be leveraged to study anode materials such as Li metal anode. The challenge of probing Li metal is the low dose tolerance (high beam sensitivity) of Li metal. We will have to apply cryogenic method (low-temperature) and low-dose electron microscopy and specialized camera to enable the characterization of the lithium metal.

25 ENERGY STORAGE↗
NASA NTRS1970

Normally Expected Aberrations in the 8-hour Dynamic EKG

The establishment of norms for interpreting long term dynamic electrocardiograms is attempted by correlating a completely disease symptom and cardiac risk factor free sample with a non-pure sample in the direction of normality on various variables. Out of a population of 362 subjects exposed to dynamic electrocardiogram testing, a discrimination between normals and abnormals in terms of traditional risk factors was observed. The two groups differed significantly on the following variables: cholesterol, smoking, systolic blood pressure, white blood count, fasting blood sugar, uric acid, resting EKG, year of birth, and coronary insufficiency.

Fleck, R. L.↗
NASA NTRS1984

Natural environment design criteria for the Advanced X-ray Astrophysics Facility (AXAF) definition and preliminary design

This document provides the natural environment design criteria requirements for use in the Advanced X-Ray Astrophysics Facility (AXAF) definition and preliminary design studies. The atmospheric dynamic and thermodynamic environments, meteoroids, radiation, magnetic fields, and physical constants are all addressed. This information will enable all groups involved in the definition and preliminary design studies to proceed with a common and consistent set of natural environment criteria requirements.

Greene, W. M.↗
NASA NTRS1985

Natural environment design criteria for the Space Station definition and preliminary design

The natural environment design criteria for the Space Station Program (SSP) definition and preliminary design are presented. Information on the atmospheric, dynamic and thermodynamic environments, meteoroids, radiation, magnetic fields, physical constants, etc. is provided with the intension of enabling all groups involved in the definition and preliminary design studies to proceed with a common and consistent set of natural environment criteria requirements. The space station program elements (SSPE) shall be designed with no operational sensitivity to natural environment conditions during assembly, checkout, stowage, launch, and orbital operations to the maximum degree practical.

Vaughan, W. W.↗