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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Impact of Platinum Primary Particle Loading on Fuel Cell Performance: Insights from Catalyst/Ionomer Ink Interactions

A variety of electrochemical energy conversion technologies, including fuel cells, rely on solution-processing techniques (via inks) to form their catalyst layers (CLs). The CLs are heterogeneous structures, often with uneven ion-conducting polymer (ionomer) coverage and underutilized catalysts. Various platinum-supported-on-carbon colloidal catalyst particles are used, but little is known about how or why changing the primary particle loading (PPL, or the weight fraction of platinum of the carbon-platinum catalyst particles) impacts performance. Here, by investigating the CL gas-transport resistance and zeta-potentials of the corresponding inks as a function of PPL, a direct correlation between the CL high current density performance and ink zeta-potential is observed. This correlation stems from likely changes in ionomer distributions and catalyst-particle agglomeration as a function of PPL, as revealed by pH, zeta-potential, and impedance measurements. These findings are critical to unraveling the ionomer distribution heterogeneity in ink-based CLs and enabling enhanced Pt utilization and improved device performance for fuel cells and related electrochemical devices.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Two Mesoporous Domains Are Better Than One for Catalytic Deconstruction of Polyolefins

Catalytic hydrogenolysis of polyolefins into valuable liquid, oil, or wax-like hydrocarbon chains for second-life applications is typically accompanied by the hydrogen-wasting co-formation of low value volatiles, notably methane, that increase greenhouse gas emissions. Catalytic sites confined at the bottom of mesoporous wells, under conditions in which the pore exerts the greatest influence over the mechanism, are capable of producing less gases than unconfined sites. A new architecture was designed to emphasize this pore effect, with the active platinum nanoparticles embedded between linear, hexagonal mesoporous silica and gyroidal cubic MCM-48 silica (mSiO 2 /Pt/MCM-48). This catalyst deconstructs polyolefins selectively into ~C 20 –C 40 paraffins and cleaves C–C bonds at a rate (TOF = 4.2 ± 0.3 s –1 ) exceeding that of materials lacking these combined features while generating negligible volatile side products including methane. The time-independent product distribution is consistent with a processive mechanism for polymer deconstruction. In contrast to time- and polymer length-dependent products obtained from non-porous catalysts, mSiO 2 /Pt/MCM-48 yields a C 28 -centered Gaussian distribution of waxy hydrocarbons from polyolefins of varying molecular weight, composition, and physical properties, including low-density polyethylene, isotactic polypropylene, ultrahigh-molecular-weight polyethylene, and mixtures of multiple, post-industrial polyolefins. Here, coarse-grained simulation reveals that the porous-core architecture enables the paraffins to diffuse away from the active platinum site, preventing secondary reactions that produce gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Small-angle X-ray and neutron scattering

Small-angle scattering (SAS) is a technique that is able to probe the structural organization of matter and quantify its response to changes in external conditions. X-ray and neutron scattering profiles measured from bulk materials or materials deposited at surfaces arise from nanostructural inhomogeneities of electron or nuclear density. Furthermore, the analysis of SAS data from coherent scattering events provides information about the length scale distributions of material components. Samples for SAS studies may be prepared in situ or under near-native conditions and the measurements performed at various temperatures, pressures, flows, shears or stresses, and in a time-resolved fashion. In this Primer, we provide an overview of SAS, summarizing the types of instrument used, approaches for data collection and calibration, available data analysis methods, structural information that can be obtained using the method, and data depositories, standards and formats. Recent applications of SAS in structural biology and the soft-matter and hard-matter sciences are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Temperature and density dependent pair potential for deuterium under shock

Large-scale classical molecular dynamics (CMD) simulations naturally include the microscopic physics necessary for atomistic modeling of shock release at the ablator-fuel interface in an inertial confinement fusion (ICF) capsule. Here, the multi-megabar shocks utilized in ICF experiments can drive the deuterium fuel from ambient to electron volt temperatures (T) and multi-fold compression. Modeling interatomic interactions over such an extreme range of conditions is challenging for empirical bond order potentials. We generate a pair potential for deuterium with explicit temperature and mass density dependence from ab initio density functional theory molecular dynamics using the iterative Boltzmann inversion method. This potential accurately reproduces the radial distribution functions and pressures from DFT in CMD equilibrium simulations across a wide range of thermodynamic conditions, yet fails to return the expected Hugoniot relations when used in direct CMD shock simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Lower hybrid drift instability in nonthermal plasmas

Lower hybrid drift instability (LHDI) is driven by the cross-field current and operates in the vicinity of the lower-hybrid frequency, between the ion- and electron-gyro frequencies, and with wavelengths between the electron and ion thermal gyro radii. The free energy source that drives this instability resides in the density gradient associated with an inhomogeneous plasma. The existing literature on LHDI assumes that the charged particle distribution function is given by a Maxwellian form, but the space plasma is pervasively observed to feature nonthermal characteristics. This paper extends the theory of LHDI to nonthermal plasmas. The generalized theory of LHDI is, thus, applicable to various space plasma environments characterized by nonthermal plasma velocity distribution functions.

Arya, Neetasha (ORCID:0009000236075605)↗
DOE OSTI2021

The Coordination Chemistry and Stoichiometry of Extracted Diglycolamide Complexes of Lanthanides in Extraction Chromatography Materials

Industrial rare earth element (REE) separations predominantly utilize solvent extraction processes tailored toward conventional resources such as bastnäsite, monazite, and ion adsorption clays. Advances in diglycolamide (DGA) chemistry have shown effective extraction characteristics for REE separations. However, limitations associated with traditional DGA solvent extraction techniques, such as third-phase formation and gelling, have hindered commercial viability. By supporting DGA extractants on porous resins such as polystyrene divinyl benzene (PS-DVB), the desirable combination of solvent extraction selectivity and ease of operation of sorbent columns can be achieved. To design a low-cost model for such solid-supported DGAs, extraction characteristics as influenced by the underlying coordination chemistry must be explored to achieve efficient functional systems. Within this study, we report novel DGA resin materials, each incorporating one of the DGAs N,N,N’,N’-tetra-(1-octyl)-3-oxapentane-1,5-diamide (TODGA), N,N'-dimethyl-N,N'-dioctyl-3-oxapentane-1,5-diamide (DMDODGA), and 2,2'-oxybis(1-(3-(((2-ethylhexyl)thio)methyl)-4-methylpyrrolidin-1-yl)ethan-1-one) (DEHPDGA). The affinity of DGAs across the lanthanide (Ln) series was evaluated for both hydrochloric acid and nitric acid media with varying Ln feed concentrations to study distribution ratios and loading characteristics. Focusing on dysprosium, extended X-Ray Absorption Fine Structure (EXAFS) and density functional theory (DFT) calculations were also utilized to explore coordination chemistry and their effects on ligand performance. The general trend for both acid media resulted in DMDODGA having the highest extraction strength of all three DGAs at varying acid concentrations. Coordination-chemistry analysis supported by loading data, DFT calculations, and EXAFS results under forced loading conditions posited less than the expected 3:1 ligand-to-metal coordination.

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

STRIDES: Spectroscopic and photometric characterization of the environment and effects of mass along the line of sight to the gravitational lenses DES J0408–5354 and WGD 2038–4008

In time-delay cosmography, three of the key ingredients are (1) determining the velocity dispersion of the lensing galaxy, (2) identifying galaxies and groups along the line of sight with sufficient proximity and mass to be included in the mass model, and (3) estimating the external convergence κ_ext from less massive structures that are not included in the mass model. We present results on all three of these ingredients for two time-delay lensed quad quasar systems, DES J0408–5354 and WGD 2038–4008 . We use the Gemini, Magellan, and VLT telescopes to obtain spectra to both measure the stellar velocity dispersions of the main lensing galaxies and to identify the line-of-sight galaxies in these systems. Next, we identify 10 groups in DES J0408–5354 and two groups in WGD 2038–4008 using a group-finding algorithm. We then identify the most significant galaxy and galaxy-group perturbers using the ‘flexion shift’ criterion. We determine the probability distribution function of the external convergence κ_ext for both of these systems based on our spectroscopy and on the DES-only multiband wide-field observations. Using weighted galaxy counts, calibrated based on the Millennium Simulation, we find that DES J0408–5354 is located in a significantly underdense environment, leading to a tight (width |$\sim 3{{\ \rm per\ cent}}$|⁠), negative-value κ_ext distribution. On the other hand, WGD 2038–4008 is located in an environment of close to unit density, and its low source redshift results in a much tighter κ_ext of |$\sim 1{{\ \rm per\ cent}}$|⁠, as long as no external shear constraints are imposed.

WGD 2038-4008↗
DOE OSTI2026

Direct measurement of electron heating in electron-only reconnection in a laboratory mini-magnetosphere

We report on the experimental observation of electron heating in electron-only magnetic reconnection in laser-driven laboratory mini-magnetosphere on the Large Plasma Device (LAPD) at the University of California, Los Angeles. In this experiment, a fast-flowing plasma impacts a pulsed magnetic dipole embedded within LAPD’s magnetized ambient plasma, creating an ion-scale magnetosphere and driving electron-only magnetic reconnection between the background and dipole field lines. The electron velocity distribution is measured across the reconnection region using noncollective Thomson scattering, enabling determination of electron temperature and density. Significant electron heating is observed in the electron diffusion region, increasing from an initial temperature of 1.8 to 9.5 eV, corresponding to a 40% local conversion of Poynting flux into electron enthalpy flux. Particle-in-cell simulations that provide insights into the heating mechanisms are also presented.

Rovige, Lucas [Department of Physics and Astronomy↗
DOE OSTI2022

Anisotropic spin-wave excitations in multiferroic BiFeO 3

Polarized inelastic neutron-scattering experiments have been performed to elucidate the anisotropic behavior of the low-energy spin-wave excitations in a multiferroic BiFeO 3 , which shows a cycloidal spin structure below 640 K. Using neutron polarization analysis for single magnetic domain crystals, magnetic excitation modes in and out of the cycloidal plane below 6 meV were separated successfully. The magnetic excitation spectra were analyzed using linear spin-wave theory. The low-energy magnon density of states consist of several magnon modes, including the two anisotropic modes, Φ and Ψ modes, distributed in and out of the cycloidal plane, respectively, which were previously observed using optical spectroscopies. Furthermore, there are other magnon modes that are not active in optical measurements. Additionally, a model spin Hamiltonian, which reproduces the spin-wave frequencies observed using optical spectroscopies, explains the overall spectra reasonably well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Characterizing random-singlet state in two-dimensional frustrated quantum magnets and implications for the double perovskite Sr 2 CuTe 1 – x W x O 6

Motivated by the experimental observation of a nonmagnetic phase in compounds with frustration and disorder, we study the ground state of a spin-1/2 square-lattice Heisenberg model with randomly distributed nearest-neighbor J 1 and next-nearest-neighbor J 2 couplings. By using the density matrix renormalization group (DMRG) calculation on a cylinder system with a circumference of up to ten lattice sites, we identify a disordered phase between the Néel and stripe magnetic phase with growing J 2 /J 1 in the presence of strong bond randomness. The vanished spin-freezing parameter indicates the absence of spin-glass order. The large-scale DMRG results unveil the size-scaling behaviors of the spin-freezing parameter, the power-law decay of the average spin correlation, and the exponential decay of the typical spin correlation, which all agree with the corresponding behavior in the one-dimensional random-singlet (RS) state and characterize the RS nature of this disordered phase. The DMRG simulation also provides insights and opportunities for characterizing a class of nonmagnetic states in two-dimensional frustrated magnets with disorder. Here, we also compare with existing experiments and suggest more measurements for understanding the spin-liquid-like behaviors in the double perovskite Sr 2 CuTe 1–x W x O 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-temperature ion-thermal behavior from average-atom calculations

Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a measure of the asymptotic freedom of the ion at high temperature, and thus of the change in heat capacity from six to three quadratic degrees of freedom per atom. A functional form for free energy was proposed based on the Maxwell-Boltzmann distribution as a correction to the Debye free energy, with a single free parameter representing the effective density of potential modes to be saturated. Finally, this parameter was investigated using molecular dynamics simulations, and found to be ~0.2 per atom. In this way, the ion-thermal contribution can be calculated for a wide-range equation of state (EOS) without requiring a large number of molecular dynamics simulations. Example calculations were performed for carbon, including the sensitivity of key EOS loci to ionic freedom.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

3D modeling of deep borehole electromagnetic measurements with energized casing source for fracture mapping at the Utah Frontier Observatory for Research in Geothermal Energy

Here, we present a 3D numerical modelling analysis evaluating the deployment of a borehole electromagnetic measurement tool to detect and image a stimulated zone at the Utah Frontier Observatory for Research in Geothermal Energy geothermal site. As the depth to the geothermal reservoir is several kilometres and the size of the stimulated zone is limited to several 100 m, surface-based controlled-source electromagnetic measurements lack the sensitivity for detecting changes in electrical resistivity caused by the stimulation. To overcome the limitation, the study evaluates the feasibility of using a three-component borehole magnetic receiver system at the Frontier Observatory for Research in Geothermal Energy site. To provide sufficient currents inside and around the enhanced geothermal reservoir, we use an injection well as an energized casing source. To efficiently simulate energizing the injection well in a realistic 3D resistivity model, we introduce a novel modelling workflow that leverages the strengths of both 3D cylindrical-mesh-based electromagnetic modelling code and 3D tetrahedral-mesh-based electromagnetic modelling code. The former is particularly well-suited for modelling hollow cylindrical objects like casings, whereas the latter excels at representing more complex 3D geological structures. In this workflow, our initial step involves computing current densities along a vertical steel-cased well using a 3D cylindrical electromagnetic modelling code. Subsequently, we distribute a series of equivalent current sources along the well's trajectory within a complex 3D resistivity model. We then discretize this model using a tetrahedral mesh and simulate the borehole electromagnetic responses excited by the casing source using a 3D finite-element electromagnetic code. This multi-step approach enables us to simulate 3D casing source electromagnetic responses within a complex 3D resistivity model, without the need for explicit discretization of the well using an excessive number of fine cells. We discuss the applicability and limitations of this proposed workflow within an electromagnetic modelling scenario where an energized well is deviated, such as at the Frontier Observatory for Research in Geothermal Energy site. Using the workflow, we demonstrate that the combined use of the energized casing source and the borehole electromagnetic receiver system offer measurable magnetic field amplitudes and sensitivity to the deep localized stimulated zone. The measurements can also distinguish between parallel-fracture anisotropic reservoirs and isotropic cases, providing valuable insights into the fracture system of the stimulated zone. Besides the magnetic field measurements, vertical electric field measurements in the open well sections are also highly sensitive to the stimulated zone and can be used as additional data for detecting and imaging the target. We can also acquire additional multiple-source data by grounding the surface electrode at various locations and repeating borehole electromagnetic measurements. This approach can increase the number of monitoring data by several factors, providing a more comprehensive dataset for analysing the deep-localized stimulated zone. The numerical analysis indicates that it is feasible to use the combination of the energized casing and downhole electromagnetic measurements in monitoring localized stimulated zone at large depths.

58 GEOSCIENCES↗
DOE OSTI2020

Resolving spatial and energetic distributions of trap states in metal halide perovskite solar cells

We report the profiling of spatial and energetic distributions of trap states in metal halide perovskite single-crystalline and polycrystalline solar cells. The trap densities in single crystals varied by five orders of magnitude, with a lowest value of 2 × 10 11 per cubic centimeter and most of the deep traps located at crystal surfaces. The charge trap densities of all depths of the interfaces of the polycrystalline films were one to two orders of magnitude greater than that of the film interior, and the trap density at the film interior was still two to three orders of magnitude greater than that in high-quality single crystals. Suprisingly, after surface passivation, most deep traps were detected near the interface of perovskites and hole transport layers, where a large density of nanocrystals were embedded, limiting the efficiency of solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

Manufacturability and performance response of developed Ni-based alloys for reactor environments

Under the Advanced Materials and Manufacturing Technologies program, two Ni-based alloys fabricated by laser powder bed fusion (LPBF) at Oak Ridge National Laboratory and by laser powder directed energy deposition (LP-DED) at Idaho National Laboratory have been evaluated: γ′-strengthened Haynes 282 and solution-strengthened Inconel 625. Printing defects were observed in the LPBF 282 alloy fabricated using a Renishaw AM250 machine, likely due to particle spattering during printing. For both the LPBF and LP-DED 282 alloys, annealing at 1,180°C for 1 h resulted in partial recrystallization and a bimodal grain distribution, and subsequent aging for 4 h at 800°C led to the formation of a high density of nano-size γ′-strengthening precipitates. Creep testing performed at 750°C revealed lower creep life and ductility for the LPBF and LP-DED 282 compared with wrought 282. X-ray computed tomography combined with optical and scanning electron microscopy microstructural characterization revealed crack formation in the LPBF 282 alloy during creep testing, initiated either from printing defects or from creep cavitation at grain boundaries. Creep cavitation and cracking at grain boundaries were also observed for the LP-DED 282 alloy, and optimization of the printing strategies and postheat treatments will be needed to fabricate high-performance 282 components for high-temperature nuclear applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Manufacturability and performance response of developed Ni-based alloys for reactor environments

Under the Advanced Materials and Manufacturing Technologies program, two Ni-based alloys fabricated by laser powder bed fusion (LPBF) at ORNL and laser powder directed energy deposition (LP-DED) at INL have been evaluated: γ′-strengthened Haynes 282 and solution-strengthened Inconel 625. Printing defects were observed in the LPBF 282 alloy fabricated using a Renishaw AM250 machine, likely due to particle spattering during printing. For both the LPBF and LP-DED 282 alloys, annealing at 1,180°C for 1 h resulted in partial recrystallization and a bimodal grain distribution, while subsequent aging for 4 h at 800°C led to the formation of a high density of nano size γ′-strengthening precipitates. Creep testing performed at 750°C revealed lower creep life and ductility for the LPBF and LP-DED 282 compared with wrought 282. X-ray computed tomography combined with optical and scanning electron microscopy microstructural characterization revealed crack formation in the LPBF 282 alloy during creep testing, initiated either from printing defects or from creep cavitation at grain boundaries. Creep cavitation and cracking at grain boundaries were also observed for the LP-DED 282 alloy, and optimization of the printing strategies and post heat treatments will be needed to fabricate high performance 282 components for high temperature nuclear applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Ab-initio molecular dynamics study of eutectic chloride salt: MgCl2–NaCl–KCl

Ionic liquid materials are viable candidates as a heat transfer fluid (HTF) in a wide range of applications, notably within concentrated solar power (CSP) technology and molten salt reactors (MSRs). For next-generation CSP and MSR technologies that strive for higher power generation efficiency, a HTF with wide liquid phase range and energy storage capabilities is crucial. Studies have shown that eutectic chloride salts exhibit thermal stability at high temperatures, high heat storage capacity, and are less expensive than nitrate and carbonate salts. However, the experimental data needed to fully evaluate the potential of eutectic chloride salts as a HTF contender are scarce and entail large uncertainties. Considering the high cost and potential hazards associated with the experimental methods used to determine the properties of ionic liquids, molecular modeling can be used as a viable alternative resource. In this study, the eutectic ternary chloride salt MgCl 2 –NaCl–KCl is modeled using ab-initio molecular dynamics simulations (AIMDs) in the liquid phase. Using the simulated data, the thermophysical and transport properties of eutectic chloride salt can be calculated: density, viscosity, heat capacity, diffusion coefficient, and ionic conductivity. For an initial model validation, experimental pair-distribution function data were obtained from X-ray total scattering techniques and compared to the theoretical pair-distribution function. Additionally, theoretical viscosity values are compared to experimental viscosity values for a similar system. The results provide a starting foundation for a MgCl 2 –NaCl–KCl model that can be extended to predict other fundamental properties.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Super-Resolution Imaging of Plant Receptor-Like Kinases Uncovers Their Colocalization and Coordination with Nanometer Resolution

Plant cell signaling often relies on the cellular organization of receptor-like kinases (RLKs) within membrane nanodomains to enhance signaling specificity and efficiency. Thus, nanometer-scale quantitative analysis of spatial organizations of RLKs could provide new understanding of mechanisms underlying plant responses to environmental stress. Here, we used stochastic optical reconstruction fluorescence microscopy (STORM) to quantify the colocalization of the flagellin-sensitive-2 (FLS2) receptor and the nanodomain marker, remorin, within Arabidopsis thaliana root hair cells. We found that recovery of FLS2 and remorin in the plasma membrane, following ligand-induced internalization by bacterial-flagellin-peptide (flg22), reached ~85% of their original membrane density after ~90 min. The pairs colocalized at the membrane at greater frequencies, compared with simulated randomly distributed pairs, except for directly after recovery, suggesting initial uncoordinated recovery followed by remorin and FLS2 pairing in the membrane. The purinergic receptor, P2K1, colocalized with remorin at similar frequencies as FLS2, while FLS2 and P2K1 colocalization occurred at significantly lower frequencies, suggesting that these RLKs mostly occupy distinct nanodomains. The chitin elicitor receptor, CERK1, colocalized with FLS2 and remorin at much lower frequencies, suggesting little coordination between CERK1 and FLS2. These findings emphasize STORM’s capacity to observe distinct nanodomains and degrees of coordination between plant cell receptors, and their respective immune pathways.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Characterizing the X-Ray Emission of Intermediate-mass Pre-main-sequence Stars

We use X-ray and infrared observations to study the properties of three classes of young stars in the Carina Nebula: intermediate-mass (2–5 M {sub ⊙}) pre-main-sequence stars (IMPS; i.e., intermediate-mass T Tauri stars), late-B and A stars on the zero-age main sequence (AB), and lower-mass T Tauri stars (TTS). We divide our sources among these three subclassifications and further identify disk-bearing young stellar objects versus diskless sources with no detectable infrared (IR) excess emission using IR (1–8 μm) spectral energy distribution modeling. We then perform X-ray spectral fitting to determine the hydrogen-absorbing column density (N {sub H}), absorption-corrected X-ray luminosity (L {sub X}), and coronal plasma temperature (kT) for each source. We find that the X-ray spectra of both IMPS and TTS are characterized by similar kT and N {sub H}, and on average L {sub X}/L {sub bol} ~ 4 × 10{sup -4}. IMPS are systematically more luminous in X-rays (by ~0.3 dex) than all other subclassifications, with median L {sub X} = 2.5 × 10{sup 31} erg s{sup -1}, while AB stars of similar masses have X-ray emission consistent with TTS companions. These lines of evidence converge on a magnetocoronal flaring source for IMPS X-ray emission, a scaled-up version of the TTS emission mechanism. IMPS therefore provide powerful probes of isochronal ages for the first ~10 Myr in the evolution of a massive stellar population, because their intrinsic, coronal X-ray emission decays rapidly after they commence evolving along radiative tracks. We suggest that the most luminous (in both X-rays and IR) IMPS could be used to place empirical constraints on the location of the intermediate-mass stellar birth line.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗