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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

General approach to the Lagrangian ambiguity in f(R, T) gravity

Abstract The f ( R , T ) gravity is a theory whose gravitational action depends arbitrarily on the Ricci scalar, R , and the trace of the stress–energy tensor, T ; its field equations also depend on matter Lagrangian, $$\mathscr {L}_{m}$$ L m . In the modified theories of gravity where field equations depend on Lagrangian, there is no uniqueness on the Lagrangian definition and the dynamics of the gravitational and matter fields can be different depending on the choice performed. In this work , we have eliminated the $$\mathscr {L}_{m}$$ L m dependence from f ( R , T ) gravity field equations by generalizing the approach of Moraes in Ref. [1]. We also propose a general approach where we argue that the trace of the energy–momentum tensor must be considered an “unknown” variable of the field equations. The trace can only depend on fundamental constants and few inputs from the standard model. Our proposal resolves two limitations: first the energy–momentum tensor of the f ( R , T ) gravity is not the perfect fluid one; second, the Lagrangian is not well-defined. As a test of our approach we applied it to the study of the matter era in cosmology, and the theory can successfully describe a transition between a decelerated Universe to an accelerated one without the need for dark energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1983

Energy and momentum flow in electromagnetic fields and plasma

The energy momentum tensor for a perfect fluid in a magnetic field is used to predict the momentum density, energy density, momentum flow, and energy flow of the fluid and the electromagnetic field. It is shown that taking the momentum flow from the energy momentum tensor, rather than starting with differential magnetohydrodynamic equations, can produce more accurate results on the basis of magnetic field data. It is suggested that the use of the energy momentum tensor has the potential for application to analysis of data from the more dynamic regions of the solar system, such as the plasma boundaries of Venus, the Jovian ionosphere, and the terrestrial magnetopause.

Parish, J. L.↗
DOE OSTI2020

Theoretical priors in scalar-tensor cosmologies: Thawing quintessence

The late time acceleration of the Universe can be characterized in terms of an extra, time-dependent, component of the Universe - dark energy. The simplest proposal for dark energy is a scalar-tensor theory - quintessence - which consists of a scalar field, φ, whose dynamics is solely dictated by its potential, V(φ). Such a theory can be uniquely characterized by the equation of state of the scalar field energy momentum-tensor. We find the time dependence of the equation of state for a broad family of potentials and, using this information, we propose an analytic prior distribution for the most commonly used parametrization. Here, we show that this analytic prior can be used to accurately predict the distribution of observables for the next generation of cosmological surveys. Including the theoretical priors in the comparison with observations considerably improves the constraints on the equation of state.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2017

Methodology for Time-Domain Estimation of Storm Time Geoelectric Fields Using the 3-D Magnetotelluric Response Tensors

Geoelectric fields at the Earth's surface caused by magnetic storms constitute a hazard to the operation of electric power grids and related infrastructure. The ability to estimate these geoelectric fields in close to real time and provide local predictions would better equip the industry to mitigate negative impacts on their operations. Here we report progress toward this goal: development of robust algorithms that convolve a magnetic storm time series with a frequency domain impedance for a realistic three-dimensional (3-D) Earth, to estimate the local, storm time geoelectric field. Both frequency domain and time domain approaches are presented and validated against storm time geoelectric field data measured in Japan. The methods are then compared in the context of a real-time application.

Kelbert, Anna↗
DOE OSTI2021

Electromagnetic torque measurements in DIII-D using internal/external magnetic field decomposition

Given spatially resolved measurements of normal and tangential components of the magnetic field just outside the surface of a magnetically confined plasma, the field at the measurement location can be uniquely decomposed into contributions from the plasma and from external sources. This principle allows direct measurement of the electromagnetic torque on the plasma without knowledge of the distribution of the internal and external currents, similar to the more well-known formalism using the Maxwell stress tensor. The internal/external field decomposition also enables a mixed approach that incorporates any explicitly known current distributions (e.g., from non-axisymmetric coils). We discuss the requirements and limitations of such an approach to torque measurements. Experimental measurements of the torque evolution as a rotating tearing mode locks to the wall in the DIII-D tokamak are consistent with a simple model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Equatorial Electronic Structure in the Uranyl Ion: Cs 2 UO 2 Cl 4 and Cs 2 UO 2 Br 4

Electric field gradient (EFG) tensors in the equatorial plane of the linear UO 2 2+ ion have been measured by nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) experiments and computed by relativistic Kohn–Sham methods with and without environment embedding for Cs 2 UO 2 Cl 4 and Cs 2 UO 2 Br 4 . This approach expands the possibilities for probing the electronic structure in uranyl complexes beyond the strongly covalent U–O bonds. The combined analyses find that one of the two largest principal EFG tensor components at the halogen sites points along the U–X bond (X = Cl, Br), and the second is parallel to the UO 2 2+ ion; in Cs 2 UO 2 Cl 4 , the components are nearly equal in magnitude, whereas in Cs 2 UO 2 Br 4 , due to short-range bromide–cesium interactions, the equatorial component is dominant for one pair of Br sites and the axial component is larger for the second pair. Additionally, the directions and relative magnitudes of the field gradient principal axes are found to be sensitive to the σ and π electron donation by the ligands and the model of the environment. Chlorine-35 NQR spectra of 235 U-depleted and 235 U-enriched Cs 2 UO 2 Cl 4 exhibited no uranium-isotope-dependent shift, but the resonance of the depleted sample displayed a 58% broader line width.

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

Uncovering the linear boron environment in Na 3 BP 2 through solid-state 11 B NMR spectroscopy

Boron-based compounds exhibit a wide range of structural diversity, with potential applications spanning organic and inorganic chemistry. Herein, we focus on the characterization of the linear boron-phosphorus unit P═B═P in Na 3 BP 2 using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and density functional theory (DFT) calculations. High-resolution 11 B ssNMR spectra were recorded at two fields, and key parameters such as chemical shift anisotropy (CSA), quadrupolar coupling constants (C Q ), and electric field gradient (EFG) tensors were extracted. The 11 B NMR results revealed a distinct chemical environment for the two-coordinate boron atom, with a CSA span (Ω) of 280 ppm and a C Q of 3.0 MHz. These values were further validated through periodic plane-wave DFT calculations, which showed good agreement with experimental results. The obtained spectral parameters are compared to other linear boron units, such as the BO 2 motif, providing a broader context for understanding boron coordination in inorganic compounds. This work expands the body of NMR knowledge on boron-containing materials, particularly for linear boron motifs. The findings contribute to the growing field of boron chemistry and its potential applications in advanced materials.

Porter, Andrew P. [Ames Laboratory (AMES), Ames, I↗
DOE OSTI2026

Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine

Creatine is a performance-enhancing supplement with two widely available commercial solid forms, namely, creatine monohydrate (creatine·H 2 O) and creatine HCl, the latter of which does not have a reported crystal structure. Moreover, commercial formulations of creatine may contain creatinine, an undesired impurity phase resulting from the self-cyclization of creatine during manufacturing. Therefore, reliable methods for characterizing the different solid forms of creatine and detecting the presence of creatinine are essential. Herein, we address these challenges using 13 C, 15 N, and 35 Cl solid-state NMR (SSNMR) spectroscopy to obtain distinct spectral fingerprints for creatine·H 2 O and creatine HCl, along with creatinine and creatinine HCl. The acquisition of these SSNMR spectra offers a robust approach for both the rapid characterization of each solid form and the detection of the impurity phases. Additionally, quadrupolar NMR crystallography-guided crystal structure prediction (QNMRX-CSP) was applied for the de novo crystal structure determination of creatine HCl, which was validated by the subsequently determined single-crystal X-ray diffraction (SCXRD) structure. Finally, to investigate the relationship between NMR parameters and structural features, 13 C and 15 N chemical shifts and 35 Cl electric field gradient (EFG) tensors were computed from geometry-optimized structures of the four solid forms by using dispersion-corrected DFT-D2* methods. Finally, this integrative approach offers a powerful framework for advancing the structural understanding and quality control of creatine-based supplements and next-generation formulations, as well as a wide range of other solid pharmaceuticals and nutraceuticals.

NMR↗
DOE OSTI2022

Evaluation of PbTe and SnTe as Ohmic Contact Layers in CdTe Solar Cell Devices

For solar cells based on CdTe, the choice of a suitable back contact material is limited by CdTe's deep work function. Here, we explored p-type PbTe and SnTe as ohmic contacts to CdTe. These contact layers were grown on single crystal CdTe substrates by molecular beam epitaxy, and the valence band offset between film and substrate was measured using X-ray photoemission spectroscopy. Polycrystalline device structures were also grown by sublimation to assess performance improvements. Doping was achieved in PbTe by thallium incorporation. Only the highest Tl doped PbTe resulted in a desirable band alignment with the CdTe, forming an electron reflector and no hole barrier. Time-resolved photoluminescence measurements also revealed significant photocarrier lifetime improvements for only the highest doped PbTe. Consequentially, devices incorporating the highest doped PbTe layers showed increased power conversion efficiency, primarily from increased fill factor. Doping of the PbTe was measured via Hall effect with variable magnetic field, which was required due to the formation of an n-type parasitic interface layer. To properly interpret the variable field Hall measurements, we derived an expression for the magnetic field-dependent conductivity tensor of an L-valley semiconductor.

anisotropic band valley↗
DOE OSTI2024

Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)

The MSCG/FM (multiscale coarse-graining via force-matching) approach is an efficient supervised machine learning method to develop microscopically informed coarse-grained (CG) models. Here we present a theory based on the principle of maximum entropy (PME) enveloping the existing MSCG/FM approaches. This theory views the MSCG/FM method as a special case of matching the thermodynamic forces from the extended ensemble described by the set of thermodynamic (relevant) system coordinates. This set may include CG coordinates, the stress tensor, applied external fields, and so forth, and may be characterized by nonequilibrium conditions. Following the presentation of the theory, we discuss the consistent matching of both bonded and nonbonded interactions. The proposed PME formulation is used as a starting point to extend the MSCG/FM method to the constant strain ensemble, which together with the explicit matching of the bonded forces is better suited for coarse-graining anisotropic media at a submolecular resolution. The theory is demonstrated by performing the fine coarse-graining of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a well-known insensitive molecular energetic material, which exhibits highly anisotropic mechanical properties.

1,3,5-triamino-2,4,6-trinitrobenzene↗
NASA NTRS2007

Estimation of Cometary Rotation Parameters Based on Camera Images

The purpose of the Rosetta mission is the in situ analysis of a cometary nucleus using both remote sensing equipment and scientific instruments delivered to the comet surface by a lander and transmitting measurement data to the comet-orbiting probe. Following a tour of planets including one Mars swing-by and three Earth swing-bys, the Rosetta probe is scheduled to rendezvous with comet 67P/Churyumov-Gerasimenko in May 2014. The mission poses various flight dynamics challenges, both in terms of parameter estimation and maneuver planning. Along with spacecraft parameters, the comet's position, velocity, attitude, angular velocity, inertia tensor and gravitatonal field need to be estimated. The measurements on which the estimation process is based are ground-based measurements (range and Doppler) yielding information on the heliocentric spacecraft state and images taken by an on-board camera yielding informaton on the comet state relative to the spacecraft. The image-based navigation depends on te identification of cometary landmarks (whose body coordinates also need to be estimated in the process). The paper will describe the estimation process involved, focusing on the phase when, after orbit insertion, the task arises to estimate the cometary rotational motion from camera images on which individual landmarks begin to become identifiable.

Spindler, Karlheinz↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗