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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Doping Dependence of 2-Spinon Excitations in the Doped 1D Cuprate Ba 2 ⁢CuO 3+δ

Recent photoemission experiments on the quasi-one-dimensional Ba-based cuprates suggest that doped holes experience an attractive potential not captured using the simple Hubbard model. This observation has garnered significant attention due to its potential relevance to Cooper pair formation in high-T c cuprate superconductors. To scrutinize this assertion, we examined signatures of such an attractive potential in doped 1D cuprates Ba 2 ⁢CuO 3+δ by measuring the dispersion of the 2-spinon excitations using Cu L 3 -edge resonant inelastic x-ray scattering (RIXS). Upon doping, the 2-spinon excitations appear to weaken, with a shift of the minimal position corresponding to the nesting vector of the Fermi points, q F . Notably, we find that the energy scale of the 2-spinons near the Brillouin zone boundary is substantially softened compared to that predicted by the Hubbard model in one dimension. Finally, such a discrepancy implies missing ingredients, which lends support for the presence of an additional attractive potential between holes.

1-dimensional spin chains↗
DOE OSTI2023

A 3D extra-large-pore zeolite enabled by 1D-to-3D topotactic condensation of a chain silicate

Zeolites are microporous silicates with a large variety of applications as catalysts, adsorbents, and cation exchangers. Stable silica-based zeolites with increased porosity are in demand to allow adsorption and processing of large molecules but challenge our synthetic ability. We report a new, highly stable pure silica zeolite called ZEO-3, which has a multidimensional, interconnected system of extra-large pores open through windows made by 16 and 14 silicate tetrahedra, the least dense polymorph of silica known so far. This zeolite was formed by an unprecedented one-dimensional to three-dimensional (1D-to-3D) topotactic condensation of a chain silicate. With a specific surface area of more than 1000 square meters per gram, ZEO-3 showed a high performance for volatile organic compound abatement and recovery compared with other zeolites and metal-organic frameworks.

Science & Technology - Other Topics↗
DOE OSTI2022

Black body grids at HFIR CG-1D and NCNR BT2

Data sets from evaluation of prototype black body grids produced by thick film printing at the HFIR CG-1D cold neutron imaging beamline and the NCNR BT2 thermal neutron imaging beamline.

black body grids↗
DOE OSTI2024

Molten flux growth of single crystals of quasi-1D hexagonal chalcogenide BaTiS3

Abstract BaTiS 3 , a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS 3 crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS 3 crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS 3 , which will greatly facilitate advanced characterizations of BaTiS 3 and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides. Graphical Abstract

Materials Science↗
DOE OSTI2024

1D Simulation of Avalanche to Streamer to Spark Transition of Plasma Discharge in Ammonia-Air Combustion

The backward problem of plasma assisted combustion emphasizes evaluating the effect of the evolving thermochemical state on the plasma discharge. This paper investigates the dependence of avalanche to streamer to spark formation dynamics and kinetics on the gas composition and temperature at different points in an ammonia-air premixed laminar flame using a self-consistent multigrid-based 1D plasma solver. Different values of ..alpha.., the coefficient for effective ionization events per unit length, have been reported for electron avalanches in air and stoichiometric NH3-air mixtures. The streamer inception has been shown to obey the Meek's criterion. An exponential reduction in streamer and spark formation time has been observed from plasma simulations at different points in the unburnt, pre-heat zone, reaction zone and the fully burnt regions of the premixed flame. While the enhancement of the reduced electric field with increasing temperature affects effective ionization, there exists a minimum breakdown field for streamer formation, which does not vary proportionally with the changing number density of the gas. The change in the mixture from reactants (NH3, O2, N2) to products of complete combustion of ammonia in air (N2, H2O) has also been shown to affect the streamer and spark formation. Finally, the major pathways during the streamer and spark phases which are responsible for producing important radicals used in combustion of NH3 are also discussed.

ADVANCED PROPULSION SYSTEMS,INORGANIC, ORGANIC, PH↗
DOE OSTI2026

A Tensor Network-Based Quantum Algorithm for the Nonlinear 1D Burgers' Equation

In this work, we implement a tensor network-based quantum algorithm to solve unsteady, nonlinear partial differential equations (PDEs). The challenge lies in how to effectively represent, encode, process, and evolve the nonlinear system of PDEs on quantum computers. We will discuss the new techniques using the compressible 1-dimensional (1D) Burgers' equation as an example, because it represents the fundamental nonlinear feature and yet removes certain complexity in physics, allowing us to focus on the design of quantum algorithms. Previous attempts to solve nonlinear PDEs in quantum computation have often involved storing multiple copies of solutions or employing linearizations. Neither is practical due to exponential scaling with evolution time or insufficient solution accuracy. Our framework is based on matrix product states (MPSs) and matrix product operators (MPOs). For example, the velocity field is represented by MPS, whereas the linear and nonlinear spatial differential terms of the velocity field are processed by MPOs. Our primary focus herein is to verify and validate the various tensor network components of the algorithm using solutions obtained by the classical algorithms on high performance computing (HPC) architectures. We use a classical time marching method to demonstrate the functionality of the tensor network operations to model the PDE and their robustness with the time evolution of the system. Our classical simulation results demonstrate the utility of tensor network-based operations in modeling nonlinear PDEs and highlight the necessity as well as potential advantages of using quantum simulations for these techniques.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗
DOE OSTI2021

R Coronae Borealis Star Evolution: Simulating 3D Merger Events to 1D Stellar Evolution Including Large-scale Nucleosynthesis

R Coronae Borealis (RCB) stars are rare hydrogen-deficient carbon-rich variable supergiants thought to be the result of dynamically unstable white dwarf mergers. In this article, we attempt to model RCB stars through all the relevant timescales by simulating a merger event in Octo-tiger, a 3D adaptive mesh refinement (AMR) hydrodynamics code, and mapping the post-merger object into MESA, a 1D stellar evolution code. We then post-process the nucleosynthesis on a much larger nuclear reaction network to study the enhancement of s-process elements. We present models that match observations or previous studies in most surface abundances, isotopic ratios, early evolution, and lifetimes. We also observe similar mixing behavior to previous modeling attempts that result in the partial He-burning products visible on the surface in observations. However, we do note that our subsolar models lack any enhancement in s-process elements, which we attribute to a lack of hydrogen in the envelope. We also find that the 16 O/ 18 O isotopic ratio is very sensitive to initial hydrogen abundance and increases outside of the acceptable range with a hydrogen mass fraction greater than 10 -4 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Assessment of the sea surface temperature diurnal cycle in CNRM-CM6-1 based on its 1D coupled configuration

A single-column version of the CNRM-CM6-1 global climate model has been developed to ease development and validation of the boundary layer physics and air–sea coupling in a simplified environment. This framework is then used to assess the ability of the coupled model to represent the sea surface temperature (SST) diurnal cycle. To this aim, the atmospheric–ocean single-column model (AOSCM), called CNRM-CM6-1D, is implemented in a case study derived from the CINDY2011/DYNAMO campaign over the Indian Ocean, where large diurnal SST variabilities have been well documented. Comparing the AOSCM and its uncoupled components (atmospheric SCM and oceanic SCM, called OSCM) highlights the fact that the impact of coupling in the atmosphere results from both the possibility to take into account the diurnal variability of SST, which is not usually available in forcing products, and the change in mean state SST as simulated by the OSCM, with the ocean mean state not being heavily impacted by the coupling. This suggests that coupling feedbacks in the 3D model do not arise from the coupling of ocean and atmosphere vertical column physics but are more due to the large-scale dynamics resolved by the 3D model. Additionally, a sub-daily coupling frequency is needed to represent the SST diurnal variability, but the choice of the coupling time step between 15 min and 3 h does not impact the diurnal temperature range simulated much. The main drawback of a 3 h coupling is delaying the SST diurnal cycle by 5 h in asynchronous coupled models. Overall, the diurnal SST variability is reasonably well represented in CNRM-CM6-1 with a 1 h coupling time step and the upper-ocean model resolution of 1 m. This framework is shown to be a very valuable tool to develop and validate the boundary layer physics and the coupling interface. It highlights the interest to develop other atmosphere–ocean coupling case studies.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1986

Excitation of O(1D) atoms in aurorae and emission of the forbidden OI 6300-A line

The electron aurora leads to six processes capable of exciting the O(1D2) metastable state of the atomic-oxygen ground-state configuration, the parent state of the 6300-A red line. Altitude profiles of the volume emission rate resulting from each process are computed for Maxwellian electron spectra with characteristic energies between 0.1 and 2.0 keV. Since each process peaks at a different altitude, the sum or total volume emission rate extends over a wide altitude range. Measurements of 6300-A emission obtained by rocket and satellite-borne instruments are summarized, and it is shown that the chemical reaction of N(2D) with O2 is the major source of O(1D) atoms in the electron aurora. New calculations of the 6300-A:4728-A column emission-rate ratio are presented for a range of characteristic energies in an assumed Maxwellian electron spectrum. An approximate equation for the red-line emission per unit energy input is given as a function of electron-spectrum characteristic energy.

Rees, M. H.↗
NASA NTRS1988

An improved long range potential for O(1D)+H2

Several dynamics studies have indicated that the product isotopic distributions and vibrational energy distributions in the reaction O(1D) + H2(HD) are very sensitive to the long range interaction of the reactants. In this paper, an improved calculation of the reactant region of the potential energy surface is reported. In agreement with previous work, no barrier is found to edge-on insertion (1 A-prime ground state water surface), but a smaller (less than 0.2 kcal/mol) barrier to collinear addition, 1 Sigma (+) surface, is found than in previous work. The long range potential obtained in the present work most closely resembles the SL3 surface.

Walch, Stephen P.↗
NASA NTRS1990

Complex-coordinate calculation of 1D(e) resonances using Hylleraas functions

The lowest 1D(e) resonances below the n = 2 and n = 3 thresholds are calculated using a method of complex-coordinate rotation. The results, obtained with the use of Hylleraas functions, are believed to be of high accuracy. This work should serve as a useful reference for other investigations.

Bhatia, A. K.↗
NASA NTRS1991

Isotopic exchange between carbon dioxide and ozone via O(1D) in the stratosphere

A novel mechanism for isotropic exchange between CO2 and O3 via O(1D) + CO2 - CO3(asterisk) followed by CO3(asterisk) - CO2 + O(3P). A one-dimensional model calculation shows that this mechanism can account for the enrichment in O-18 in the stratospheric CO2 observed by Gamo et al. (1989), using the heavy O3 profile observed by Mauersberger (1981). The implications of this mechanism for other stratospheric species and as a source of isotopically heavy CO2 in the troposphere are briefly discussed.

Yung, Yuk L.↗
NASA NTRS1993

The O(1D) distribution of Comet Austin 1989c1 = 1990 V

Flat field images of Comet Austin 1990 V were obtained from the morning sky, and a log of the observations is presented. Absolute intensity calibrations of the comet images are obtained along with scans of the cometary forbidden O I 6300 emission. The O(1D) distribution of the comet is found, and the OH mean lifetime at 1 AU is determined to be (1.1 +/- 0.3) 10 exp 5 s.

Schultz, D.↗
NASA NTRS1995

Direct Numerical Simulation of Acoustic Waves Interacting with a Shock Wave in a Quasi-1D Convergent-Divergent Nozzle Using an Unstructured Finite Volume Algorithm

Numerical simulation of a very small amplitude acoustic wave interacting with a shock wave in a quasi-1D convergent-divergent nozzle is performed using an unstructured finite volume algorithm with a piece-wise linear, least square reconstruction, Roe flux difference splitting, and second-order MacCormack time marching. First, the spatial accuracy of the algorithm is evaluated for steady flows with and without the normal shock by running the simulation with a sequence of successively finer meshes. Then the accuracy of the Roe flux difference splitting near the sonic transition point is examined for different reconstruction schemes. Finally, the unsteady numerical solutions with the acoustic perturbation are presented and compared with linear theory results.

Bui, Trong T.↗