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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Inducing Ferrimagnetic Exchange in 1D-FeSe 2 Chains Using Heteroleptic Amine Complexes: [Fe(en)(tren)][FeSe 2 ] 2

[Fe(en)(tren)][FeSe 2 ] 2 (en = ethylenediamine, C 2 H 8 N 2 , tren = tris(2-aminoethyl)amine, C 6 H 18 N 4 ) has been synthesized by a mixed-ligand solvothermal method. Its crystal structure contains heteroleptic [Fe(en)(tren)] 2+ complexes with distorted octahedral coordination, incorporated between 1D-FeSe 2 chains composed of edge–sharing FeSe 4 tetrahedra. The twisted octahedral coordination environment of the Fe–amine complex leads to partial dimerization of Fe–Fe distances in the FeSe 2 chains so that the FeSe 4 polyhedra deviate strongly from the regular tetrahedral geometry. 57 Fe Mössbauer spectroscopy reveals oxidation states of +3 for the Fe chain atoms and +2 for the Fe complex atoms. The close proximity of Fe atoms in the chains promotes ferromagnetic nearest neighbor interactions, as indicated by a positive Weiss constant, θ = +53.8(6) K, derived from the Curie–Weiss fitting. Magnetometry and heat capacity reveal two consecutive magnetic transitions below 10 K. DFT calculations suggest that the ordering observed at 4 K is due to antiferromagnetic intrachain interactions in the 1D-FeSe 2 chains. The combination of two different ligands creates an asymmetric coordination environment that induces changes in the structure of the Fe–Se fragments. Finally, this synthetic strategy opens new ways to explore the effects of ligand field strength on the structure of both Fe-amine complexes and surrounding Fe–Se chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Perfect Crystals: microgravity capillary counterdiffusion crystallization of human manganese superoxide dismutase for neutron crystallography

The NASA mission Perfect Crystals used the microgravity environment on the International Space Station (ISS) to grow crystals of human manganese superoxide dismutase (MnSOD)—an oxidoreductase critical for mitochondrial vitality and human health. The mission’s overarching aim is to perform neutron protein crystallography (NPC) on MnSOD to directly visualize proton positions and derive a chemical understanding of the concerted proton electron transfers performed by the enzyme. Large crystals that are perfect enough to diffract neutrons to sufficient resolution are essential for NPC. This combination, large and perfect, is hard to achieve on Earth due to gravity-induced convective mixing. Capillary counterdiffusion methods were developed that provided a gradient of conditions for crystal growth along with a built-in time delay that prevented premature crystallization before stowage on the ISS. Here, we report a highly successful and versatile crystallization system to grow a plethora of crystals for high-resolution NPC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

2D nanocrystalline ternary selenides Cu 2 MSe 4 (M = Mo/W)

A high-temperature metathesis reaction between CuBr and [Ph 4 P] 2 MSe4 (M = Mo or W) gave rise to nanocrystalline Cu 2 MSe 4 with a phase-pure M = Mo compound that was obtained for the first time. Furthermore, after exploring the formation mechanism, we found that the sub-stoichiometric ratios of CuBr to MSe 4 2– resulted in the formation of a linear byproduct impurity, [Ph 4 P]CuMSe 4 (M = Mo or W). However, excess CuBr selectively steered the reaction to the desired Cu 2 MSe 4 . As a consequence of the newfound similarity in the reaction conditions for both metals, we have demonstrated the applicability of this method towards a mixed Mo/W quaternary composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Formation and transformation of iron oxy-hydroxide precursor clusters to ferrihydrite

Iron (Fe) oxy-hydroxide minerals such as ferrihydrite (Fh) are ubiquitous in Earth-surface environments and important in biogeochemical element cycling. Recent research has suggested that their formation is preceded by the precipitation of ultrasmall (~1 nm) Keggin-like Fe oxy-hydroxide clusters. However, relatively little is understood about the structure of the precursor clusters and the impacts of pH and time on their growth and transformation to more stable phases. Here, we used a new method that involves mixed flow reactors (MFR) to synthesize these Fe oxy-hydroxide precursor clusters at pH 1.0, 1.5, 2.5, and 4.5. In situ and ex situ synchrotron scattering measurements and laboratory small-angle X-ray scattering (SAXS) were used to study the structure and size of Fe oxy-hydroxide clusters and their transformation products, respectively. Results show that with increasing pH, the particle size and structural order of samples increase, forming solids that resemble 2-line Fh at pH 4.5. The experimental data were compared with X-ray pair distribution functions (PDF) calculated for a range of Fe(III) oxyhydroxide clusters, including Fe 13 Keggin isomers computed previously using density functional theory (DFT), which yielded at best only partial agreement at short range (<5 Å). Aging of the clusters synthesized at pH 1.5 and 2.5 results in growth and transformation via Ostwald ripening to mixtures of goethite (Gt) and lepidocrocite (Lp). This process was inhibited by immediately reacting the early-formed clusters with phosphate (PO 4 3– ), suggesting that oxyanion surface complexes can stabilize the initial clusters by preventing growth and crystallization to more stable phases.

58 GEOSCIENCES↗
DOE OSTI2013

Evidence of martensitic phase transitions in magnetic Ni-Mn-In thin films

Ni{sub 50}Mn{sub 35}In{sub 15} Heusler alloy thin films (with thicknesses of about 10 nm) have been grown on single crystal MgO and SrTiO{sub 3} (STO) (100) substrates using a laser-assisted molecular beam epitaxy method. Films of mixed austenitic and martensitic phases and of pure martensitic phase have been detected for those grown on MgO and STO substrates, respectively. Thermomagnetic curves were measured using a SQUID magnetometer and are consistent with those of off-stoichiometric In-based bulk Heusler alloys, including a martensitic transition at T = 315 K for films grown on MgO. The differences in the properties of the films grown on MgO and STO are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Chemical and electronic passivation of 4H-SiC surface by hydrogen-nitrogen mixed plasma

We propose a low-temperature electron cyclotron resonance microwave hydrogen-nitrogen mixed plasma treatment method for passivating 4H-SiC surface and investigate the effects of treatment on the structural, chemical, and electronic properties of the surface. The results indicate that the method is highly controllable and could result in an atomically ordered, unreconstructed, smooth, and clean SiC surface. The absence of surface band bending is indicative of an electronically passivated SiC surface with a surface state density as low as 5.47 × 10{sup 10} cm{sup −2}. This effect could be attributed to the simultaneous effects of H and N passivating on SiC surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Numerical simulation of nonlinear processes in a beam-plasma system

In the present paper we consider the efficiency of the electromagnetic radiation generation due to various nonlinear processes in the beam-plasma system. The beam and plasma parameters were chosen close to the parameters in the experiment on the GOL-3 facility (BINP SB RAS). The model of the collisionless plasma is described by system of the Vlasov-Maxwell equations with periodic boundary conditions. The parallel numerical algorithm is based on the particles-in-cell method (PIC) with mixed Euler-Lagrangian domain decomposition. Various scenarios of nonlinear evolution in the beam-plasma system under the influence of an external magnetic field in case of a low density beam were studied. The energy transfer from one unstable mode to the others modes was observed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Shell stability and conditions analyzed using a new method of extracting shell areal density maps from spectrally resolved images of direct-drive inertial confinement fusion implosions

In warm target direct-drive ICF implosion experiments performed at the OMEGA laser facility, plastic microballoons doped with a titanium tracer layer in the shell and filled with deuterium gas were imploded using a low-adiabat shaped laser pulse. Continuum radiation emitted in the core is transmitted through the tracer layer and the resulting spectrum recorded with a gated multi-monochromatic x-ray imager (MMI). Titanium K-shell line absorption spectra observed in the data are due to transitions in L-shell titanium ions driven by the backlighting continuum. The MMI data consist of an array of spectrally resolved images of the implosion. These 2-D space-resolved titanium spectral features constrain the plasma conditions and areal density of the titanium doped region of the shell. The MMI data were processed to obtain narrow-band images and space resolved spectra of titanium spectral features. Shell areal density maps, ρL(x,y), extracted using a new method using both narrow-band images and space resolved spectra are confirmed to be consistent within uncertainties. We report plasma conditions in the titanium-doped region of electron temperature (T e ) = 400±28eV, electron number density (N e ) = 8.5x10 24 ±2.5x10 24 cm -3 , and average areal density <ρR> = 86±7mg/cm 2 . Fourier analysis of areal density maps reveals shell modulations caused by hydrodynamic instability growth near the fuel-shell interface in the deceleration phase. We observe significant structure in modes l = 2-9, dominated by l = 2. We extract a target breakup fraction of 7.1±1.5% from our Fourier analysis. A new method for estimating mix width is evaluated against existing literature and our target breakup fraction. We estimate a mix width of 10.5±1μm.

42 ENGINEERING↗
DOE OSTI2016

Nonadiabtic electron dynamics in densely quasidegenerate states in highly excited boron cluster

Following the previous study on nonadiabatic reaction dynamics including boron clusters [T. Yonehara and K. Takatsuka, J. Chem. Phys. 137, 22A520 (2012)], we explore deep into highly excited electronic states of the singlet boron cluster (B{sub 12}) to find the characteristic features of the densely quasi-degenerate electronic state manifold, which undergo very frequent nonadiabatic transitions and thereby intensive electronic state mixing among very many of the relevant states. So much so, isolating the individual adiabatic states and tracking the expected potential energy surfaces both lose the physical sense. This domain of molecular situation is far beyond the realm of the Born-Oppenheimer approximation. To survey such a violent electronic state-mixing, we apply a method of nonadiabatic electron wavepacket dynamics, the semiclassical Ehrenfest method. We have tracked those electron wavepackets and found the electronic state mixing looks like an ultrafast diffusion in the Hilbert space, which results in huge fluctuation. Furthermore, due to such a violent mixing, the quantum phases associated with the electronic states are swiftly randomized, and consequently the coherence among the electronic states are lost quickly. Besides, these highly excited states are mostly of highly poly-radical nature, even in the spin singlet manifold and the number of radicals amounts up to 10 electrons in the sense of unpaired electrons. Thus the electronic states are summarized to be poly-radical and decoherent with huge fluctuation in shorter time scales of vibrational motions. The present numerical study sets a theoretical foundation for unknown molecular properties and chemical reactivity of such densely quasi-degenerate chemical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Energy-conserving coupled trajectory mixed quantum–classical dynamics

The coupled-trajectory mixed quantum–classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. Furthermore, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully’s extended coupling region model and photoisomerization in a retinal chromophore model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Entanglement Benchmarking in Quantum Simulations of Spin Systems

We simulate quantum spin systems and measure entanglement using circuits tailored for near-term quantum computers. Traditional tools like entanglement entropy are limited to pure states and require full state tomography, making them impractical on current hardware. Instead, we employ the novel approach, Positive Partial Transpose (PPT) criterion to efficiently detect pairwise entanglement from two-spin reduced density matrices, applicable to both pure and mixed states. This method enables scalable entanglement detection, providing a practical route to study quantum correlations, phase transitions, and benchmark quantum devices.

Baul, Anshumitra [ORNL] (ORCID:0000000268947191)↗
DOE OSTI2013

Efficient Reformulation of Solid Phase Diffusion in Electrochemical-Mechanical Coupled Models for Lithium-Ion Batteries: Effect of Intercalation Induced Stresses

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms with an appropriate discretization or approximation for the solid phase diffusion within the electrode particle. One of the major difficulties in simulating Li-ion battery models is the need for simulating solid-phase diffusion in the second radial dimension r within the particle. It increases the complexity of the model as well as the computation time/cost to a great extent. This is Particularly true for the inclusion of pressure induced diffusion inside particles experiencing volume change. A computationally efficient representation for solid-phase diffusion is discussed in this paper. The operating condition has a significant effect on the validity, accuracy, and efficiency of various approximations for the solid-phase transport governed by pressure induced diffusion. This paper introduces efficient methods for solid phase reformulation - (1) parabolic profile approach and (2) a mixed order finite difference method for approximating/representing solid-phase concentration variations within the active materials of porous electrodes for macroscopic models for lithium-ion batteries. (C) 2013 The Electrochemical Society. All rights reserved.

De, S↗
DOE OSTI2013

Estimation of Groundwater Recharge at Pahute Mesa using the Chloride Mass-Balance Method

Groundwater recharge on Pahute Mesa was estimated using the chloride mass-balance (CMB) method. This method relies on the conservative properties of chloride to trace its movement from the atmosphere as dry- and wet-deposition through the soil zone and ultimately to the saturated zone. Typically, the CMB method assumes no mixing of groundwater with different chloride concentrations; however, because groundwater is thought to flow into Pahute Mesa from valleys north of Pahute Mesa, groundwater flow rates (i.e., underflow) and chloride concentrations from Kawich Valley and Gold Flat were carefully considered. Precipitation was measured with bulk and tipping-bucket precipitation gauges installed for this study at six sites on Pahute Mesa. These data, along with historical precipitation amounts from gauges on Pahute Mesa and estimates from the PRISM model, were evaluated to estimate mean annual precipitation. Chloride deposition from the atmosphere was estimated by analyzing quarterly samples of wet- and dry-deposition for chloride in the bulk gauges and evaluating chloride wet-deposition amounts measured at other locations by the National Atmospheric Deposition Program. Mean chloride concentrations in groundwater were estimated using data from the UGTA Geochemistry Database, data from other reports, and data from samples collected from emplacement boreholes for this study. Calculations were conducted assuming both no underflow and underflow from Kawich Valley and Gold Flat. Model results estimate recharge to be 30 mm/yr with a standard deviation of 18 mm/yr on Pahute Mesa, for elevations >1800 m amsl. These estimates assume Pahute Mesa recharge mixes completely with underflow from Kawich Valley and Gold Flat. The model assumes that precipitation, chloride concentration in bulk deposition, underflow and its chloride concentration, have been constant over the length of time of recharge.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Solidification of REDC Organics and Airborne Release Fraction Measurements

The Radiochemical Engineering Development Center (REDC) generates various liquid organic wastes from processing irradiated targets to recover heavy elements. In the past, these organics were discharged to the Oak Ridge National Laboratory (ORNL) liquid low-level waste (LLLW) system, along with the aqueous waste. Because of a reduction in aqueous LLLW from other ORNL generators and an increase in the radionuclide concentration, particularly 238 Pu, in the organic waste stream, the organics can no longer be discharged to the LLLW system. The plan is to solidify the liquid organic waste for disposal as solid debris waste. The documented safety analysis for REDC uses an airborne release fraction of 5 x 10 -4 with a respirable fraction of 0.2 for plutonium and other actinides from packaged solid debris waste during a fire scenario, for an overall airborne release fraction/respirable fraction of 10 -4 . Solidifying the organic liquids, either by using PM-199 Organoclay ® or by grouting, would produce solid waste forms with no free liquid, which should qualify for disposal at the Waste Isolation Pilot Plant. The use of Organoclay would be much simpler to implement inside a hot cell. Granular Organoclay can be added to the organic waste solutions until there is a dry layer on top of the liquid and then allowed to cure for a few hours. Grouting the liquids would require using multiple ingredients and mixing steps. Both methods produced waste forms that trapped cerium, as a surrogate for plutonium, inside the waste, with airborne release fractions during fire scenario tests of well below the 10 -4 limit.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Advancing Continuous Manufacturing of Metal Organic Frameworks [Abstract]

InnaVenture has succeeded in developing a pilot-scale facility implementing a radically new concept for synthesis of metal-organic framework (MOF) materials based upon a patent-pending evaporative aerosolization-condensation process developed at PNNL. The successful synthesis of kilogram quantities of Ni-MOF-74 in InnaVenture’s facility represents a major step in the advancement of MOFs from being novelty materials to industrial adsorbents. Using this approach, fifteen kilograms of Ni-MOF-74 were synthesized for use in a demonstration adsorption chiller developed for the U.S. Navy. However, the evaporative condensation method for MOF synthesis has so far only been demonstrated for synthesizing MOFs under conditions where the reactants are part of a single homogeneous liquid phase solvent system. For InnaVenture to expand opportunities to support broader commercial applications of MOFs and related nanoporous materials (e.g., metal-aromatic frameworks (MAFs), covalent organic frameworks (COFs)), extension of the method to heterogeneous mixed phase conditions is essential. Examples of commercially promising MOFs that require such synthesis conditions include but are not limited to MIL-101, MIL-88B, MIL-100, MOF-801, MIL-160, MOF-841, and many others. InnaVenture has also informed PNNL that they need to address problems with the low density of MOF particles being generated in their fluidized reactor system. The purpose of this effort is to address both of these challenges.

36 MATERIALS SCIENCE↗
NASA NTRS1969

Predicting transport properties of dilute gases.

Viscosity, thermal conductivity and diffusion predicted for dilute nonpolar, polar and mixed gases, discussing methods for rotational relaxation collision numbers and resonant correction

Brokaw, R. S.↗
NASA NTRS1975

Studies on possible propagation of microbial contamination in planetary atmospheres

Maintained aerosols were studied to demonstrate the metabolism and propagation of microbes in clouds which could occur in the course of a probe of a planetary atmosphere. Bacteriophage was used as a tool to test whether the mechanisms for DNA production remain intact and functional within the airborne bacterial cell. In one test method, bacteria were mixed with coliphage in an atomizer to allow attachment before aerosolization; in another, two suspensions were atomized saperately into a common air stream prior to aerosolization. Results show that biochemical and physiological mechanisms to allow aerobic microbes to propagate in the airborne state do exist.

Dimmick, R. L.↗