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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Real time quantification of mixed ion and electron transfer associated with the doping of poly(3-hexylthiophene)

Conjugated polymers have promising applications in electronics and energy storage due to the polymer's tunable conductivity and redox activity. For example, the conductivity of poly(3-hexylthiophene) (P3HT) is heavily dependent upon the doping level and the dopant type. This feature becomes especially important when considering P3HT or similar conjugated polymers for devices that require switching between electronic states (conductive vs. insulating). In this study, the mechanism of mixed ion-electron transfer studied using electrochemical quartz crystal microbalance with dissipation monitoring (EQCM-D) is discussed. During cyclic voltammetry and galvanostatic charge–discharge experiments, the mass change of a P3HT film is monitored in real time. Distinct mass transfer regions are quantified as a function of doping level and potential, which are then correlated to changes with in situ conductance and spectroelectrochemical response. To identify the time scale at which the doping reaction transitions from kinetic to diffusion control, electrochemical impedance spectroscopy is coupled with EQCM-D. Finally, this work gives valuable insight into the nature of mixed ion–electron transfer, including its time scale, as it relates to the electronic properties of P3HT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Learning how structures form in drift-wave turbulence

Drift-wave turbulence produces anomalous transport via cross-correlations between fluctuations. This transport has profound implications for confinement, structure formation, and virtually all aspects of the non-linear turbulent dynamics. Herein, we use a data-driven method based on deep learning in order to study turbulent transport in the 2D Hasegawa–Wakatani system and infer a reduced mean-field model from numerical solution. In addition to the usual turbulent diffusion, we find an effect which couples the particle flux to the local gradient of vorticity, which tends to modulate the density profile. The direct coupling to the shear is relatively weak. In addition, the deep learning method finds a model for spontaneous zonal flow generation by negative viscosity, stabilized by non-linear and hyperviscous terms. We compare these results to analytic calculations using quasilinear theory and wave kinetics, finding qualitative agreement, though the calculations miss certain higher-order effects. A simplified, 1-D model for the evolution of the profile, flow, and intensity based on the deep learning results is solved numerically and compared to previous models for staircasing based on bistability. We see that the physics uncovered by the deep learning method provided simple explanations for the formation of zonal structures in the density, flow, and turbulence fields. We highlight the important role of symmetry in the deep learning method and speculate on the portability of the method to other applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Space-Time Block Preconditioning for Incompressible Flow

Parallel-in-time methods have become increasingly popular in the simulation of time-dependent numerical PDEs, allowing for the efficient use of additional message passing interface processes when spatial parallelism saturates. Most methods treat the solution and parallelism in space and time separately. In contrast, all-at-once methods solve the full space-time system directly, largely treating time as simply another spatial dimension. All-at-once methods offer a number of benefits over separate treatment of space and time, most notably significantly increased parallelism and faster time to solution (when applicable). However, the development of fast, scalable all-at-once methods has largely been limited to time-dependent (advection-)diffusion problems. This paper introduces the concept of space-time block preconditioning for the all-at-once solution of incompressible flow. By extending well-known concepts of spatial block preconditioning to the space-time setting, we develop a block preconditioner whose application requires the solution of a space-time (advection-)diffusion equation in the velocity block, coupled with a pressure Schur complement approximation consisting of independent spatial solves at each time-step, and a space-time matrix-vector multiplication. The new method is tested on four classical models in incompressible flow. Finally, the results indicate perfect scalability in refinement of spatial and temporal mesh spacing, perfect scalability in nonlinear Picard iteration count when applied to a nonlinear Navier--Stokes problem, and minimal overhead in terms of number of preconditioner applications compared with sequential time-stepping.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Multifidelity computing for coupling full and reduced order models

Hybrid physics-machine learning models are increasingly being used in simulations of transport processes. Many complex multiphysics systems relevant to scientific and engineering applications include multiple spatiotemporal scales and comprise a multifidelity problem sharing an interface between various formulations or heterogeneous computational entities. To this end, we present a robust hybrid analysis and modeling approach combining a physics-based full order model (FOM) and a data-driven reduced order model (ROM) to form the building blocks of an integrated approach among mixed fidelity descriptions toward predictive digital twin technologies. At the interface, we introduce a long short-term memory network to bridge these high and low-fidelity models in various forms of interfacial error correction or prolongation. The proposed interface learning approaches are tested as a new way to address ROM-FOM coupling problems solving nonlinear advection-diffusion flow situations with a bifidelity setup that captures the essence of a broad class of transport processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Performance Improvements for the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. Griffin includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. A code assessment performed in FY-20 identified two significant issues with the transport solvers in Griffin: first, the primary heterogeneous SN (discrete ordinates) transport solver based on continuous finite element methods required significant mesh refinement and higher memory usage compared to solvers based on the method of characteristic for equivalent accuracy. Second, the homogeneous PN (spherical harmonics expansion) transport solver did not adequately support polynomial refinement, which is a feature usually required for problems with spatial homogenization and pronounced streaming, typical in fast or gas-cooled reactor systems. To address the first issue, the development effort focused on the more promising discontinuous finite element method (DFEM)-based SN transport solver in Griffin. The addition of an asynchronous parallel transport sweeper and coarse mesh finite difference (CMFD) acceleration have rendered a superior heterogeneous SN transport capability for multiphysics problems that requires far less computing resources in terms of both CPU time and memory usage. This is demonstrated with typical thermal- and fast-spectrum reactor benchmark problems, including 2D Transient Reactor Test, 3D Advanced Burner Test Reactor (ABTR), and 2D and 3D Empire microreactor. For the second issue, the development effort focused on a new transport solver based on the hybrid finite element PN method (HFEM-PN), equivalent to the variational nodal method, as well as a new diffusion solver based on HFEM-Diffusion. This solver is intended for homogenized domains with multiphysics coupling (i.e., supports mesh displacement, seamless temperature feedback, etc.). Initial calculations with the HFEM-Diffusion implementation show very good parallel efficiency for the residual evaluations with the 2D ABTR benchmark. A future development effort will be centered on further improvements to the CMFD, HFEM-PN, and DFEM diffusion solvers to ensure Griffin meets performance and software quality assurance requirements for advanced reactor design and analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Understanding Selectivity in CO2 Hydrogenation to Methanol for MoP Nanoparticle Catalysts Using In Situ Techniques

Molybdenum phosphide (MoP) catalyzes the hydrogenation of CO, CO2, and their mixtures to methanol, and it is investigated as a high-activity catalyst that overcomes deactivation issues (e.g., formate poisoning) faced by conventional transition metal catalysts. MoP as a new catalyst for hydrogenating CO2 to methanol is particularly appealing for the use of CO2 as chemical feedstock. Herein, we use a colloidal synthesis technique that connects the presence of MoP to the formation of methanol from CO2, regardless of the support being used. By conducting a systematic support study, we see that zirconia (ZrO2) has the striking ability to shift the selectivity towards methanol by increasing the rate of methanol conversion by two orders of magnitude compared to other supports, at a CO2 conversion of 1.4% and methanol selectivity of 55.4%. In situ X-ray Absorption Spectroscopy (XAS) and in situ X-ray Diffraction (XRD) indicate that under reaction conditions the catalyst is pure MoP in a partially crystalline phase. Results from Diffuse Reflectance Infrared Fourier Transform Spectroscopy coupled with Temperature Programmed Surface Reaction (DRIFTS-TPSR) point towards a highly reactive monodentate formate intermediate stabilized by the strong interaction of MoP and ZrO2. This study definitively shows that the presence of a MoP phase leads to methanol formation from CO2, regardless of support and that the formate intermediate on MoP governs methanol formation rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Constraints on Metastable Helium in the Atmospheres of WASP-69b and WASP-52b with Ultranarrowband Photometry

Infrared observations of metastable 2{sup 3}S helium absorption with ground- and space-based spectroscopy are rapidly maturing, as this species is a unique probe of exoplanet atmospheres. Specifically, the transit depth in the triplet feature (with vacuum wavelengths near 1083.3 nm) can be used to constrain the temperature and mass-loss rate of an exoplanet’s upper atmosphere. Here, we present a new photometric technique to measure metastable 2{sup 3}S helium absorption using an ultranarrowband filter (FWHM 0.635 nm) coupled to a beam-shaping diffuser installed in the Wide-field Infrared Camera on the 200 inch Hale Telescope at Palomar Observatory. We use telluric OH lines and a helium arc lamp to characterize refractive effects through the filter and to confirm our understanding of the filter transmission profile. We benchmark our new technique by observing a transit of WASP-69b and detect an excess absorption of 0.498% ± 0.045% (11.1σ), consistent with previous measurements after considering our bandpass. We then use this method to study the inflated gas giant WASP-52b and place a 95th percentile upper limit on excess absorption in our helium bandpass of 0.47%. Using an atmospheric escape model, we constrain the mass-loss rate for WASP-69b to be 5.25{sub −0.46}{sup +0.65}×10{sup −4} M{sub J} Gyr{sup −1} (3.32{sub −0.56}{sup +0.67}×10{sup −3} M{sub J} Gyr{sup −1}) at 7000 K (12,000 K). Additionally, we set an upper limit on the mass-loss rate of WASP-52b at these temperatures of 2.1×10{sup −4} M{sub J} Gyr{sup −1} (2.1×10{sup −3} M{sub J} Gyr{sup −1}). These results show that ultranarrowband photometry can reliably quantify absorption in the metastable helium feature.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Effects of multiple scattering and surface albedo on the photochemistry of the troposphere

The effect of treatment of incoming solar radiation on the photochemistry of the troposphere is discussed. A one dimensional photochemical model of the troposphere containing the species of the nitrogen, oxygen, carbon, hydrogen, and sulfur families was developed. The vertical flux is simulated by use of the parameterized eddy diffusion coefficients. The photochemical model is coupled to a radiative transfer model that calculates the radiation field due to the incoming solar radiation which initiates much of the photochemistry of the troposphere. Vertical profiles of tropospheric species were compared with the Leighton approximation, radiative transfer, matrix inversion model. The radiative transfer code includes the effects of multiple scattering due to molecules and aerosols, pure absorption, and surface albedo on the transfer of incoming solar radiation. It is indicated that significant differences exist for several key photolysis frequencies and species number density profiles between the Leighton approximation and the profiles generated with, radiative transfer, matrix inversion technique. Most species show enhanced vertical profiles when the more realistic treatment of the incoming solar radiation field is included

Augustsson, T. R.↗
NASA NTRS1984

Observations of Absorption Lines from Highly Ionized Atoms

In the ultraviolet spectra of hot stars, absorption lines can be seen from highly ionized species in the interstellar medium. Observations of these features which have been very influential in revising the perception of the medium's various physical states, are discussed. The pervasiveness of O 6 absorption lines, coupled with complementary observations of a diffuse background in soft X-rays and EUV radiation, shows that there is an extensive network of low density gas (n approx. fewX 0.001/cucm) existing at coronal temperatures, 5.3 or = log T or = 6.3. Shocks created by supernova explosions or mass loss from early-type stars can propagate freely through space and eventually transfer a large amount of energy to the medium. To create the coronal temperatures, the shocks must have velocities in excess of 150 km/sec; shocks at somewhat lower velocity 9v or = 100 km/sec) can be directly observed in the lines of Si3. Observations of other lines in the ultraviolet, such as Si 4V and C 5, may highlight the widespread presence of energetic uv radiation from very hot, dward stars. More advanced techniques in visible and X-ray astronomical spectroscopy may open up for inspection selected lines from atoms in much higher stages of ionization.

Jenkins, E. B.↗
NASA NTRS1987

Observations of absorption lines from highly ionized atoms

In the ultraviolet spectra of hot stars, absorption lines can be seen from highly ionized species in the interstellar medium. Observations of these features which have been very influential in revising the perception of the medium's various physical states, are discussed. The pervasiveness of O 6 absorption lines, coupled with complementary observations of a diffuse background in soft X-rays and EUV radiation, shows that there is an extensive network of low density gas (n approx. few x 0.001/cu cm) existing at coronal temperatures log T = 5.3 or 6.3. Shocks created by supernova explosions or mass loss from early-type stars can propagate freely through space and eventually transfer a large amount of energy to the medium. To create the coronal temperatures, the shocks must have velocities in excess of 150 km/sec; shocks at somewhat lower velocity (v = 100 km/sec) can be directly observed in the lines of Si3. Observations of other lines in the ultraviolet, such as Si 4V and C 5, may highlight the widespread presence of energetic UV radiation from very hot, dwarf stars. More advanced techniques in visible and X-ray astronomical spectroscopy may open up for inspection selected lines from atoms in much higher stages of ionization.

Jenkins, Edward B.↗
NASA NTRS1988

Prospects for exploring the local galaxies through the study of their high-energy gamma-ray emission

In the near future, high-energy (E greater than 20 MeV) gamma-ray astronomy offers the promise of a new means of examining the closest galaxies. Three local galaxies, the SMCs, LMCs, and M31, should be visible to the high-energy gamma-ray telescope on the Gamma Ray Observatory and the first two should be seen by GAMMA-1. It is expected that the intensity and the structure of both of the Magellanic Clouds can be examined in sufficient detail to study the cosmic-ray density and its variation, and, thereby, to determine the relevant scale of coupling for the cosmic rays and diffuse matter. With the assumptions of adequate sources and reasonable magnetic field strengths, both of which should likely be satisfied, very specific predictions of the gamma-ray emission can be made separating the three current cosmic-ray containment concepts, namely that it is on the scale of one to a few kiloparsec mass clustering, the whole galaxy, or some much larger scale. Further, because of the markedly different distributions of molecular and atomic hydrogen in the galaxies and the differences between the galaxies, an independent measure of the normalization of the diffuse molecular hydrogen density is possible.

Ozel, Mehmet E.↗
NASA NTRS1990

Solar cycle variation of thermospheric nitric oxide at solstice

A coupled, two-dimensional, chemical-diffusive model of the thermosphere is used to study the role of solar activity in the global distribution of nitric oxide. The model calculates self-consistently the zonally averaged temperature, circulation, and composition for solstice under solar maximum and solar minimum conditions. A decrease of the NO density by a factor of three to four in the E region is predicted from solar maximum to solar minimum. It is found that the main features of the overall morphology and the changes induced by the solar cycle are well reproduced in the model, although some details are not satisfactorily predicted. The sensitivity of the NO distribution to eddy transport and to the quenching of metastable N(2D) atoms by atomic oxygen is also described.

Gerard, J.-C.↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗
DOE OSTI2021

Zinc binding alters the conformational dynamics and drives the transport cycle of the cation diffusion facilitator YiiP

YiiP is a secondary transporter that couples Zn 2+ transport to the proton motive force. Structural studies of YiiP from prokaryotes and Znt8 from humans have revealed three different Zn 2+ sites and a conserved homodimeric architecture. These structures define the inward-facing and outward-facing states that characterize the archetypal alternating access mechanism of transport. To study the effects of Zn 2+ binding on the conformational transition, we use cryo-EM together with molecular dynamics simulation to compare structures of YiiP from Shewanella oneidensis in the presence and absence of Zn 2+ . To enable single-particle cryo-EM, we used a phage-display library to develop a Fab antibody fragment with high affinity for YiiP, thus producing a YiiP/Fab complex. To perform MD simulations, we developed a nonbonded dummy model for Zn 2+ and validated its performance with known Zn 2+ -binding proteins. Using these tools, we find that, in the presence of Zn 2+ , YiiP adopts an inward-facing conformation consistent with that previously seen in tubular crystals. After removal of Zn 2+ with high-affinity chelators, YiiP exhibits enhanced flexibility and adopts a novel conformation that appears to be intermediate between inward-facing and outward-facing states. This conformation involves closure of a hydrophobic gate that has been postulated to control access to the primary transport site. Comparison of several independent cryo-EM maps suggests that the transition from the inward-facing state is controlled by occupancy of a secondary Zn 2+ site at the cytoplasmic membrane interface. This work enhances our understanding of individual Zn 2+ binding sites and their role in the conformational dynamics that govern the transport cycle.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ion diffusion retarded by diverging chemical susceptibility

Abstract For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the temperature axis. Here we report a chemical analogy of these singularity effects along the atomic doping axis, where the second derivative of Gibbs free energy (chemical susceptibility) diverges at the transition point, leading to an anomalously high energy barrier for dopant diffusion in co-existing phases, an effect we coin as super-susceptibility. The effect is realized in hydrogen diffusion in vanadium dioxide (VO 2 ) with a metal-insulator transition (MIT). We show that hydrogen faces three times higher energy barrier and over one order of magnitude lower diffusivity when it diffuses across a metal-insulator domain wall in VO 2 . The additional energy barrier is attributed to a volumetric energy penalty that the diffusers need to pay for the reduction of latent heat. The super-susceptibility and resultant retarded atomic diffusion are expected to exist universally in all phase transformations where the transformation temperature is coupled to chemical composition, and inspires new ways to engineer dopant diffusion in phase-coexisting material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Multi-Absorber Transition-Edge Sensors for X-Ray Astronomy Applications

We are developing multi-absorber Transition-Edge Sensors (TESs) for applications in x-ray astronomy. These position-sensitive devices consist of multiple x-ray absorbers each with a different thermal coupling to a single readout TES. Heat diffusion between the absorbers and the TES gives rise to a characteristic pulse shape corresponding to each absorber element and enables position discrimination. The development of these detectors is motivated by a desire to maximize focal plane arrays with the fewest number of readout channels. In this contribution we report on the first results from devices consisting of nine) 65 X 65 sq. microns Au x-ray absorbers) 5 microns thick. These are coupled to a single 35 X 35 sq. microns Mo/Au bilayer TES. These devices have demonstrated full-width-half-maximum (FWHM) energy resolution of 2.1 eV at 1.5 keV) 2.5 eV at 5.9 keV and 3.3 eV at 8 keV. This is coupled with position discrimination from pulse shape over the same energy range. We use a finite-element model to reproduce the measured pulse shapes and investigate the detector non-linearity with energy) which impacts on the devices position sensitivity and energy resolution.

Smith, S. J.↗
NASA NTRS1993

The 3-D numerical study of airflow in the compressor/combustor prediffuser and dump diffuser of an industrial gas turbine

This paper describes the 3D computations of a flow field in the compressor/combustor diffusers of an industrial gas turbine. The geometry considered includes components such as the combustor support strut, the transition piece and the impingement sleeve with discrete cooling air holes on its surface. Because the geometry was complex and 3D, the airflow path was divided into two computational domains sharing an interface region. The body-fitted grid was generated independently in each of the two domains. The governing equations for incompressible Navier-Stokes equations were solved using the finite volume approach. The results show that the flow in the prediffuser is strongly coupled with the flow in the dump diffuser and vice versa. The computations also revealed that the flow in the dump diffuser is highly nonuniform.

Agrawal, Ajay K.↗
DOE OSTI2022

Numerical Study of PAHs and Soot Emissions from Gasoline–Methanol, Gasoline–Ethanol, and Gasoline– n -Butanol Blend Surrogates

Soot formation is an intricate phenomenon, and soot propensity of a fuel is interwoven with the fuel composition, physical and chemical properties, and combustion environment. Here, the present study examines the hypothesis that in addition to the chemical composition of the fuel, the sooting nature of the fuel is closely coupled with its chemical property known as octane sensitivity (S). With this motivation, the present study numerically investigates the effects of gasoline surrogate composition and its property, octane sensitivity (S), on polycyclic aromatic hydrocarbons (PAHs) and soot emissions. Four-component toluene primary reference fuel (TPRF)–alcohol blends, comprising iso-octane, n-heptane, toluene, and one of the three different alcohols- methanol, ethanol, and n-butanol, are used as gasoline surrogates. A total of 320 TPRF–alcohol mixtures, with S in the range of 1–10, are examined under laminar counterflow diffusion flame conditions. A detailed chemical mechanism coupled with a comprehensive soot model, which includes reactions for soot inception, surface growth, PAH condensation, and oxidation, is adopted. The analysis indicates that the toluene content in the fuel mixture has a prominent effect, while the alcohol content and octane sensitivity of the fuel have a weak correlation with the PAHs and soot. Thus, it is not clear if any of these three variables, namely, toluene content in the fuel, alcohol content in the fuel, and S, are individually sufficient to characterize the PAHs and soot across various blends. For this reason, a new variable (X CHO ) based on the elemental composition of the fuel mixture is identified and it is shown that X CHO along with S of the fuel characterize soot emissions satisfactorily. Further, a reaction path analysis indicates that the efficacy of alcohols in reducing soot emissions follows the order: methanol > ethanol > n-butanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗