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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Deepak Condenser Model (DeCoM)

Development of the DeCoM comes from the requirement of analyzing the performance of a condenser. A component of a loop heat pipe (LHP), the condenser, is interfaced with the radiator in order to reject heat. DeCoM simulates the condenser, with certain input parameters. Systems Improved Numerical Differencing Analyzer (SINDA), a thermal analysis software, calculates the adjoining component temperatures, based on the DeCoM parameters and interface temperatures to the radiator. Application of DeCoM is (at the time of this reporting) restricted to small-scale analysis, without the need for in-depth LHP component integrations. To efficiently develop a model to simulate the LHP condenser, DeCoM was developed to meet this purpose with least complexity. DeCoM is a single-condenser, single-pass simulator for analyzing its behavior. The analysis is done based on the interactions between condenser fluid, the wall, and the interface between the wall and the radiator. DeCoM is based on conservation of energy, two-phase equations, and flow equations. For two-phase, the Lockhart- Martinelli correlation has been used in order to calculate the convection value between fluid and wall. Software such as SINDA (for thermal analysis analysis) and Thermal Desktop (for modeling) are required. DeCoM also includes the ability to implement a condenser into a thermal model with the capability of understanding the code process and being edited to user-specific needs. DeCoM requires no license, and is an open-source code. Advantages to DeCoM include time dependency, reliability, and the ability for the user to view the code process and edit to their needs.

Patel, Deepak↗
DOE OSTI2020

Nonlocal correlations in iron pnictides and chalcogenides

Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. Finally, we further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Transmission of waves through a pinned elastic medium

We investigate the scattering of elastic waves off a disordered region described by a one-dimensional random-phase sine-Gordon model. The collective pinning results in an effective static disorder potential with universal and non-Gaussian correlations, acting on propagating waves. We find signatures of the correlations in the wave transmission in a wide frequency range, which covers both the weak and strong localization regimes. Our theory elucidates the dynamics of collectively-pinned phases occurring in any natural or synthetic elastic medium. The latter one is exemplified by a one-dimensional array of Josephson junctions, for which we specify our results. Here, the obtained results provide benchmarks for the array-enabled quantum simulations addressing the dynamics in broader and yet-unexplored domains of individual pinning and quantum Bose glass.

1-dimensional systems↗
DOE OSTI2024

Luttinger liquid phase in the Aubry-André Hubbard chain

We study the interplay between an on-site Hubbard repulsion and quasiperiodic potential in one-dimensional fermion chains using the density matrix renormalization group. We find that, at half-filling, the quasiperiodic potential can destroy the Mott gap, leading to a metallic Luttinger liquid phase between the gapped Mott insulator at strong repulsion and localized gapless Aubry- André insulator at strong quasiperiodic potential. Away from half-filing, the metallic phase of the interacting model persists to larger critical strengths of the potential than in the non-interacting case, suggesting interaction-stabilized delocalization at finite doping. Here, we characterize the Luttinger liquid through its charge and spin correlations, structure factors, and entanglement entropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Remote Sensing the Vertical Profile of Cloud Droplet Effective Radius, Thermodynamic Phase, and Temperature

Cloud-aerosol interaction is a key issue in the climate system, affecting the water cycle, the weather, and the total energy balance including the spatial and temporal distribution of latent heat release. Information on the vertical distribution of cloud droplet microphysics and thermodynamic phase as a function of temperature or height, can be correlated with details of the aerosol field to provide insight on how these particles are affecting cloud properties and their consequences to cloud lifetime, precipitation, water cycle, and general energy balance. Unfortunately, today's experimental methods still lack the observational tools that can characterize the true evolution of the cloud microphysical, spatial and temporal structure in the cloud droplet scale, and then link these characteristics to environmental factors and properties of the cloud condensation nuclei. Here we propose and demonstrate a new experimental approach (the cloud scanner instrument) that provides the microphysical information missed in current experiments and remote sensing options. Cloud scanner measurements can be performed from aircraft, ground, or satellite by scanning the side of the clouds from the base to the top, providing us with the unique opportunity of obtaining snapshots of the cloud droplet microphysical and thermodynamic states as a function of height and brightness temperature in clouds at several development stages. The brightness temperature profile of the cloud side can be directly associated with the thermodynamic phase of the droplets to provide information on the glaciation temperature as a function of different ambient conditions, aerosol concentration, and type. An aircraft prototype of the cloud scanner was built and flew in a field campaign in Brazil.

Martins, J. V.↗
NASA NTRS2014

The Giant Planet Satellite Exospheres

Exospheres are relatively common in the outer solar system among the moons of the gas giant planets. They span the range from very tenuous, surface-bounded exospheres (e.g., Rhea, Dione) to quite robust exospheres with exobase above the surface (e.g., lo, Triton), and include many intermediate cases (e.g., Europa, Ganymede, Enceladus). The exospheres of these moons exhibit an interesting variety of sources, from surface sputtering, to frost sublimation, to active plumes, and also well illustrate another common characteristic of the outer planet satellite exospheres, namely, that the primary species often exists both as a gas in atmosphere, and a condensate (frost or ice) on the surface. As described by Yelle et al. (1995) for Triton, "The interchange of matter between gas and solid phases on these bodies has profound effects on the physical state of the surface and the structure of the atmosphere." A brief overview of the exospheres of the outer planet satellites will be presented, including an inter-comparison of these satellites exospheres with each other, and with the exospheres of the Moon and Mercury.

McGrath, Melissa A.↗
DOE OSTI2021

Development of Approaches to Model Excited State Charge and Energy Transfer in Solution

The development of next generation energy conversion and catalytic systems requires fundamental understanding of the interplay between photo-excitation and the resulting proton and electron transfer processes that occur in solution. To address these challenges requires accurate and efficient methods to compute ground and excited states, as well as the ability to treat the dynamics of energy transfer in the presence of solvent fluctuations. Our team is developing accurate and efficient theoretical models for solution phase reactions. These developments provide an improved understanding of photo-initiated excitations, electron transfer, and proton coupled electron transfer processes. Our research team brings together expertise in electron and nuclear dynamics (classical and quantum), electronic structure, and analysis of solvation networks. We are developing and validating techniques for modeling condensed phase charge and energy transfer and to simulate the methods to monitor them using optical and vibrational spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Optical control of topological memory based on orbital magnetization

Under suitable conditions, some twisted graphene multilayers and transition-metal dichalcogenides become Chern insulators, exhibiting the anomalous quantum Hall effect and orbital magnetization due to spontaneous valley polarization. We study the interaction of a Chern insulator with circularly polarized light. Here, the interaction energy contains an antisymmetric term that couples to the helicity of incident light. For a two-band Chern insulator, this term is expressed as an integral involving the Berry curvature of the system. Taking advantage of this interaction, we propose an experimental protocol for switching topological memory based on orbital magnetization by circularly polarized light. Moreover, two laser beams of opposite circular polarization can nucleate domains of opposite magnetization and thus produce an optically configurable domain wall carrying topologically protected chiral edge modes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evolution of the Magnetic Excitations in Electron-Doped La 2 - x Ce x CuO 4

Here we investigated the high energy spin excitations in electron-doped La 2-x Ce x CuO 4 , a cuprate superconductor, by resonant inelastic x-ray scattering (RIXS) measurements. Efforts were paid to disentangle the paramagnon signal from non-spin-flip spectral weight mixing in the RIXS spectrum at Q ∥ =(0.6π,0) and (0.9π,0) along the (1 0) direction. Our results show that, for doping level x from 0.07 to 0.185, the variation of the paramagnon excitation energy is marginal. We discuss the implication of our results in connection with the evolution of the electron correlation strength in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes

Electrolyte anions are pivotal for lithium battery performance, yet their fundamental electronic structural properties are not well understood. In this work, we employ a combination of negative-ion photoelectron spectroscopy (NIPES), ab initio calculations, and molecular dynamics (MD) simulations to investigate the electronic structures of three representative electrolyte anions. This multiscale approach enables us to elucidate how their intrinsic electronic properties govern anion–solvent interactions in gas-phase clusters, as well as lithium-ion (Li + ) solvation structures and ion transport behavior in the condensed phase. NIPES reveals that difluoro(oxalato)borate (DFOB – ), bis(fluorosulfonyl)imide (FSI – ), and bis(oxalato)borate (BOB – ) all exhibit high electron binding energies, with vertical/adiabatic detachment energies increasing from DFOB – (6.09/5.70 eV) to FSI – (6.80/6.10 eV) to BOB – (6.82/6.40 eV), correlating with enhanced oxidation stability. Ab initio calculations reveal that DFOB – /FSI – –solvent complexes bind Li + ∼ 10 kcal/mol stronger than BOB – series, aligning with the strength of a Li + –anion model. DFOB – exhibits pronounced charge localization on both oxygen and fluorine atoms, enabling their involvement in Li + coordination. In contrast, fluorine atoms in FSI – are largely electron-depleted and remain excluded from direct Li + binding. MD simulations further demonstrate that LiDFOB and LiFSI systems exhibit Li + diffusion coefficients three and five times higher than those of LiBOB across four common solvents. Notably, LiFSI salt in acetonitrile (AN) exhibits the fastest Li + diffusion among 12 electrolyte systems, highlighting the synergistic effect of FSI – and AN in promoting ion mobility. In conclusion, these findings provide a molecular-level understanding of the critical roles of anion and its microsolvation in optimizing Li + diffusion dynamics, once again emphasizing the positioning of FSI – and DFOB – as prime candidates for next-generation electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2026

Negative Schottky Barriers and Spin-Polarized Fermi Crossings at WSe 2 /NbSe 2 Interfaces

Discovering and engineering spin-polarized surface states in the electronic structures of condensed matter systems is a crucial first step in the development of spintronic devices, wherein spin-polarized bands crossing the Fermi level can facilitate information transfer. Here, through nanofocused angle-resolved photoemission spectroscopy (nano-ARPES) and density functional theory-based calculations, we show that the interface between monolayer WSe 2 and metallic NbSe 2 exhibits a negative Schottky barrier height of ∼ −30 meV: the K-point valleys of the semiconducting layer are shifted by ∼800 meV to produce a surface-localized Fermi surface populated only by spin-polarized charge carriers. By increasing the WSe 2 thickness, the Fermi pockets can be moved from K to Γ, demonstrating tunability of novel semimetallic phases that exist atop a substrate additionally possessing charge density wave and superconducting phases. Together, this study provides a spectroscopic understanding into p-type, Schottky barrier-free interfaces, which are of urgent interest for bypassing the limitations of current-generation vertical field effect transistors, in addition to longer-term spintronics development.

2D material heterostructures↗
NASA NTRS1984

Research study of pressure instrumentation

To obtain a more vibration resistant pressure sensor for use on the Space Shuttle Main Engine, a proximity probe based, diaphragm type pressure sensor breadboard was developed. A fiber optic proximity probe was selected as the sensor. In combination with existing electronics, a thermal stability evaluation of the entire probe system was made. Based upon the results, a breadboard design of the pressure sensor and electronics was made and fabricated. A brief series of functional experiments was made with the breadboard to calibrate, thermally compensate, and linearize its response. In these experiments, the performance obtained in the temperature range of -320 F (liquid N2) to +200 F was comparable to that of the strain gage based sensor presently in use on the engine. In tests at NASA-Marshall Space Flight Center (MSFC), after some time at or near liquid nitrogen temperatures, the sensor output varied over the entire output range. These large spurious signals were attributed to condensation of air in the sensing gap. In the next phase of development of this sensor, an evaluation of fabrication techniques toward greater thermal and mechanical stability of the fiber probe assembly must be made. In addition to this, a positive optics to metal seal must be developed to withstand the pressure that would result from a diaphragm failure.

Hoogenboom, L.↗
DOE OSTI2020

The electric pulses induced multi-resistance states in the hysteresis temperature range of 1 T 2 and 1 T -TaS 1.6 Se 0.4

The electric pulse-induced responses of 1T-TaS 2 and 1T-TaS 1.6 Se 0.4 crystals in the commensurate charge-density-wave (CCDW) phase in the hysteresis temperature range have been investigated. We observed that abrupt multi-steps of the resistance are excited by electric pulses at a fixed temperature forming multi-metastable like states. Here, we propose that the response of the system corresponds to the rearrangements of the textures of CCDW domains and the multi-resistance states or the nonvolatile resistance properties excited simply by electric pulses have profound significance for the exploration of solid-state devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Selective enhancement of Coulomb interactions in planar Weyl fermions

We report on our study of the electron interaction effects in topological two-dimensional (2D) materials placed in a quantizing magnetic field. Taking our cue from a recent experimental report, we consider a particular case of bismuthene monolayer with a strong spin-orbit interaction which can be a Weyl semimetal when placed on a specially tuned substrate. Interestingly, we observe that in some Landau levels of this material, the interaction effects are enhanced compared to those for a conventional 2D system and graphene monolayer. Such an enhancement of electron-electron interactions in these materials is largely due to an anisotropy present in the materials. Additionally, the interaction effects can be tuned by changing the coupling to the substrate and the strongest inter-electron interactions are observed when the system is a Weyl semimetal. Furthermore, the observed enhancement of the interaction effects can therefore be an important signature of the 2D Weyl fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon

Abstract Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp 2 /sp 3 content and underlying structural order of a-C produced via liquid quenching evolve at high temperatures and pressures on sub-nanosecond timescales. Graphite-like densities ( $$\lesssim$$ ≲ 2.7 g/cc) favor the formation of layered arrangements characterized by sp 2 disordered bonding resembling recently synthesized monolayer amorphous carbon (MAC), while at diamond-like densities ( $$\gtrsim$$ ≳ 3.3 g/cc) the resulting structures are dominated by disordered tetrahedral sp 3 hybridization typical of diamond-like amorphous carbon (DLC). At intermediate densities the system is a highly compressible mixture of coexisting sp 2 and sp 3 regions that continue to segregate over 10’s of picoseconds. The addition of nitrogen (20.3%) (a-CN) generates major system features similar with those of a-C, but has the unexpected effect of reinforcing the thermodynamically disfavored carbon structural motifs at low and high densities, while inhibiting phase separation in the intermediate region. At the same time, no nitrogen elimination from the carbon framework is observed above $$\simeq$$ ≃ 2.8 g/cc, suggesting that nitrogen impurities are likely to remain embedded in the carbon structures during fast temperature quenches at high pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Reaching quantum critical point by adding nonmagnetic disorder in single crystals of superconductor (Ca 𝑥 ⁢Sr 1−𝑥 ) 3 ⁢Rh 4 ⁢Sn 13

The Remeika series superconductor, (Ca 𝑥 ⁢Sr 1−𝑥 ) 3 ⁢Rh 4 ⁢Sn 13 , shows a rare nonmagnetic quantum critical point (QCP) associated with the continuous charge-density wave (CDW) and structural transition under the “dome” of superconductivity achieved by tuning composition and applying pressure. Here, we use a nonmagnetic pointlike disorder induced by 2.5 MeV electron irradiation to suppress the CDW and drive the system to and even beyond the QCP. This conclusion is based on a clear evolution of temperature-dependent resistivity, 𝜌⁡(𝑇), from the Fermi liquid to the non-Fermi liquid regime with increasing amount of disorder. Starting on the CDW side, below the suggested QCP concentration of 𝑥 𝑐 =0.9, added disorder resulted in a progressively larger linear term and a reduced quadratic term in 𝜌⁡(𝑇). Nearly perfect 𝑇−linear dependence is observed at the dose at which long-range CDW order is suppressed to 𝑇=0, consistent with the expectations. We refine the QCP location in this system and place it in the interval between 𝑥=0.75 and 0.85. Our results strongly support the concept that the disorder can tune the system to the quantum critical regime and even beyond. It follows from the argument by Imry and Ma that any ordered phase is unstable toward quenched disorder. Introduced in a controlled way, this disorder becomes a nonthermal tuning parameter likely applicable to a variety of different systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Disentangling quantum matter with measurements

Measurements destroy entanglement. Building on ideas used to study ‘quantum disentangled liquids,’ we explore the use of this effect to characterize states of matter. In this work, we focus on systems with multiple components, such as charge and spin in a Hubbard model or local moments and conduction electrons in a Kondo lattice model. In such systems, measurements of (a subset of) one of the components can leave behind a quantum state of the other that is easy to understand, for example in terms of scaling of entanglement entropy of subregions. We bound the outcome of this protocol, for any choice of measurement, in terms of more standard information-theoretic quantities. We apply this quantum disentangling protocol to several problems of physical interest, including gapless topological phases, heavy fermions, and scar states in the Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗