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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 OSTI2023

Calcium Cosalt Addition to Alter the Cation Solvation Structure and Enhance the Ca Metal Anode Performance

Accessing the energy density and sustainability of calcium metal batteries requires mastering reversible calcium electrodeposition through electrolyte design. Several electrolytes support reversible, ambient temperature deposition but at utilization and rate too low for practical applications. These challenges stem from solvation structures characterized by either high barriers for cation desolvation or thermodynamic instability, leading to parasitic decomposition of the salt and solvent. The optimal solvation structure for the effective delivery of calcium to the electrode interface is not known. In this work, we show that adding a relatively small amount of a weakly associating calcium salt (calcium carba-closo-dodecaborate) to an otherwise strongly associated solution (calcium borohydride in tetrahydrofuran) produces a surprising population of fully solvent-coordinated Ca2+ cations in the form of solvent-separated ion pairs (SSIPs). We further demonstrate that the formation of these SSIPs beneficially impacts the kinetics and thermodynamics of calcium electrodeposition, revealing the unexpected finding that direct coordination of Ca2+ by the BH4– anion limits the electrodeposition process. These findings reveal how the competition between solvent and anion coordination to Ca2+ affects calcium deposition kinetics and cycling stability, setting the stage for a new calcium electrolyte design based on mixed anion electrolytes.

Landers, Alan T.↗
DOE OSTI2023

Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry

The chemistry of the tris-carbene anion phenyltris(3-alkyl-imidazoline-2-yliden-1-yl)borate, [C3 Me ] - ligand, is initiated for f-block metal cations. Neutral, molecular complexes of the form Ln(C3) 2 I are formed for cerium(III), while a separated ion pair [Ln(C3) 2 ]I forms for ytterbium(III). DFT/QTAIM computational analyses of the complexes and related tridentate tris(pyrazolyl)borate (Tp) – supported analogs demonstrates the anticipated strength of the σ donation and confirms greater covalency in the metal–carbon bonds of the [C3 Me ] - complexes in comparison with those in the Tp Me,Me complexes. The DFT calculations demonstrate the crucial role of THF solvent in accurately reproducing the contrasting molecular and ion-pair geometries observed experimentally for the Ce and Yb complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploring the use of the pentaphenylcyclopentadienyl ligand in uranium chemistry: the crystal structure of (C

The reaction of UI3 with NaC5Ph5 in THF generated (η5-C5Ph5)UI2(THF)2 which was characterized by X-ray crystallography. The complex has a four-legged piano stool structure with a 2.539 Å U– (C5Ph5 ring centroid) distance that is slightly longer than the 2.504 Å distance in (η5-C5Me5)UI2(THF)3 which has a larger formal coordination number. Although the synthesis of the mono-cyclopentadienyl complex was facile, no bis-cyclopentadienyl complexes were isolated from reactions using two equivalents of the pentaphenylcyclopentadienyl ligand per uranium. In one UI3/2NaC5Ph5 synthesis, the X-ray crystal structure of (THF)3Na(η5-C5Ph5) was obtained. Attempts to reduce (η5-C5Ph5)UI2(THF)2 did not give evidence for a UII product. KC8 reductions of the in situ reaction of NdI3 and NaC5Ph5, analogous to the synthesis of (η5-C5Ph5)UI2(THF)2, yielded an X-ray crystal structure of a solvent-separated ion pair (SSIP), [K(18-crown-6)(THF)2][C5Ph5].

Chemistry↗
DOE OSTI2022

Trivalent ion overcharging on electrified graphene

We report the structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization of multivalent counterions near the graphene interface can promote nonclassical behaviors of EDL including overcharging followed by co-ion adsorption. In this paper, we characterize the EDL formed near an electrified graphene interface in dilute aqueous YCl 3 solution using in situ high resolution x-ray reflectivity (also known as crystal truncation rod) and resonant anomalous x-ray reflectivity (RAXR). These interface-specific techniques reveal the electron density profiles with molecular-scale resolution. We find that yttrium ions (Y 3+ ) readily adsorb to the negatively charged graphene surface to form an extended ion profile. This ion distribution resembles a classical diffuse layer but with a significantly high ion coverage, i.e., 1 Y 3+ per 11.4 ± 1.6 Å 2 , compared to the value calculated from the capacitance measured by cyclic voltammetry (1 Y 3+ per ~240 Å 2 ). Such overcharging can be explained by co-adsorption of chloride that effectively screens the excess positive charge. The adsorbed Y 3+ profile also shows a molecular-scale gap (≥ 5 Å) from the top graphene surfaces, which is attributed to the presence of intervening water molecules between the adsorbents and adsorbates as well as the lack of inner-sphere surface complexation on chemically inert graphene. We also demonstrate controlled adsorption by varying the applied potential and reveal consistent Y 3+ ion position with respect to the surface and increasing cation coverage with increasing the magnitude of the negative potential. This is the first experimental description of a model graphene-aqueous system with controlled potential and provides important insights into the application of graphene-based systems for enhanced and selective ion separations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the fluctuating immersed-boundary approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both algorithms the immersed-boundary method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long-range electrostatic interactions are computed by solving the Poisson equation, with short-range corrections included using an immersed-boundary variant of the classical particle-particle particle-mesh technique. Also included is a short-range repulsive force based on the Weeks-Chandler-Andersen potential. This methodology is validated by comparison to Debye-Hückel theory for ion-ion pair correlation functions, and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In each case, good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Mechanochemically accelerated deconstruction of chemically recyclable plastics

Plastics redesign for circularity has primarily focused on monomer chemistries enabling faster deconstruction rates concomitant with high monomer yields. Yet, during deconstruction, polymer chains interact with their reaction medium, which remains underexplored in polymer reactivity. Here, we show that, when plastics are deconstructed in reaction media that promote swelling, initial rates are accelerated by over sixfold beyond those in small-molecule analogs. This unexpected acceleration is primarily tied to mechanochemical activation of strained polymer chains; however, changes in the activity of water under polymer confinement and bond activation in solvent-separated ion pairs are also important. Together, deconstruction times can be shortened by seven times by codesigning plastics and their deconstruction processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Facility upgrade for superheavy-element research at RIKEN

The RIKEN Nishina Center (RNC) executed an accelerator upgrade project for the heavy-ion linac (called RILAC). A superconducting RIKEN linear accelerator (SRILAC) and a new superconducting electron-cyclotron-resonance ion source (SC-ECRIS) to boost the final energy and intensity were constructed, aimed at synthesizing a new superheavy element, 119, through a hot fusion reaction. The project included the construction of a gas-filled recoil ion separator (GARIS-III) suitable for detecting the residues of the hot-fusion reaction. To avoid research interruption during the SRILAC construction period (2017–2019) and gain experience in hot-fusion reaction processes, GARIS-II located in the GARIS experimental hall in LINAC building was moved to the E6 experimental hall in Nishina building. Certain exploratory measurements were performed employing the beams accelerated by RILAC2 and the RIKEN ring cyclotron (RRC), which is a part of the existing accelerator complex of the radioactive isotope beam factory (RIBF). Further, commissioning experiments with the upgraded facility (SRILAC and GARIS-III) were performed. The upgrade project and its commissioning results are chronologically described in this article.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Electrolyte Solvation and Ionic Association. VII. Correlating Raman Spectroscopic Data with Solvate Species

Raman spectroscopy is a widely utilized method for determining information about the solvate species present in electrolyte solutions. Difficulties arise, however, when interpreting the Raman data in terms of correlating the spectroscopic vibrational bands with specific solvate species. Examples are provided to demonstrate how erroneous conclusions may be drawn with regard to the identity and population (distribution) of the solvent-separated ion pair (SSIP), contact ion pair (CIP) and aggregate (AGG) solvate species frequently mentioned in the scientific literature.

contact ion pairs↗
DOE OSTI2020

Determination of γ-ray branching ratios for ⁹⁵Zr and ¹⁴⁷Nd

For many fission products, the γ rays emitted following decay provide an easily-detectable signature that can be used to identify their quantities and distributions in a sample. As a result, γ-ray spectroscopy is often exploited to study fission-product yields (FPYs), provided sufficiently accurate information on the γ-ray branching ratio is available. However, in many cases, the uncertainties in the existing nuclear data are large enough that they compromise the precision achievable for modern experiments and applications. To address this need, we have developed a new experimental method that is well suited to precisely measure the γ-ray branching ratios in the decay of long-lived fission products. The approach involves the production of a radiopure sample by implantation of a mass-separated ion beam from the CAlifornium Rare Isotope Breeder Upgrade (CARIBU) facility on a thin carbon foil. The emitted β -decay radiation is detected with a 4π gas proportional counter and a meticulously efficiency-calibrated high-purity germanium (HPGe) detector. As a first measurement to demonstrate the approach, we studied the γ-ray branching ratios of the strongest transitions following the decay of ⁹⁵Zr and decay-daughter ⁹⁵Nb and determined these branching ratios to fractional precisions of 1%. We then applied this approach to determine the γ-ray branching ratios for the β decay of ¹⁴⁷Nd. The results for the γ-ray branching ratios are presented here and compared to previous results and evaluations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Hydrogen isotope fractionation using graphene and related 2-D materials. Final report

This report provides a final technical report and listing of products from the research on a research project from Clemson university, focused on use of two-dimensional materials within membranes to accomplish hydrogen ion separations. The project used CVD graphene and related 2D materials to accomplish hydrogen / deuterium / tritium (H/D/T) separation during water electrolysis in proton-exchange-membrane (PEM)-style cells. 2D materials were incorporated into PEM cells at varying places with the aim of accomplishing isotopic sieving through 2D materials by selective hydron transport at high rates and with high selectivity. The project work scope included studies on H/D separation with small-scale cells at Clemson, collaborative work between Clemson and SRNL on computational modeling and tritium separations, and issues associated with scaleup.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Intermediate Scale Test Platform Conceptual Design and Hybrid Resin Performance Evaluation Recommendations

Recent laboratory evaluations demonstrated that further testing of alternative hybrid resins is warranted for their potential use as part of the 200 West Area (200W) pump-and-treat (P&T) remedy. 200W P&T has been treating technetium (Tc) since 2012 and uranium (U) since 2015 via two separate ion exchange (IX) treatment units: a single treatment train (i.e., a three-vessel system) for the removal of uranium utilizing a gel strong base anion (SBA) exchange resin, Dowex 21K; and two parallel treatment trains for the removal technetium using a gel SBA resin, Purolite® A532E. While these resins have been removing these contaminants effectively, new hybrid resins can provide additional benefits of further optimizing the IX treatment unit capacities and addressing additional treatment needs (e.g., Cr(VI)) by removing multiple contaminants simultaneously and/or through specific design configurations. Some of these resins also demonstrated some level of removal for I-129 which would be significant for expansion of the P&T into the 200 East Area. This document provides design recommendations for an intermediate scale test platform (ISTP) to evaluate alternative hybrid IX resin performance under conditions approaching field scale and using 200W P&T process groundwater. Results from the ISTP will provide the technical basis required to inform alternative IX resin selection in future 200W P&T facility operations where the treatment of multiple contaminants of concern may be required.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Probing Optimal Reaction Energy for Synthesis of Element 119 from 51 V+ 248 Cm Reaction with Quasielastic Barrier Distribution Measurement

Here, the quasielastic barrier distribution of 51 V+ 248 Cm was extracted by measuring the excitation function of quasielastic backscattering using a gas-filled recoil ion separator, GARIS-III. The obtained barrier distribution is well explained by the coupled-channels calculation, indicating a significant effect of the rotational excitation of deformed 248 Cm. From the measured average Coulomb barrier height and deformation parameters of 248 Cm, the side-collision energy leading to a compact configuration of colliding nuclei was obtained. The relation between the side collision energy and the excitation function of the evaporation-residue cross sections in the 48 Ca+ 248 Cm system was evaluated as a reference for the 51 V+ 248 Cm case. The optimal reaction energy to synthesize a new element 119 at the 51 V+ 248 Cm fusion reaction (3n and 4n channels) was estimated with an aid of these experimental data.

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

Upper Limit for the 248 Cm( 50 Ti, x n) 298− x Og Reaction Cross Section

After the synthesis of element 113, nihonium (Nh) via the 209 Bi( 70 Zn,n) 278 Nh cold fusion reaction using the RIKEN heavy-ion Linear ACcelerator (RILAC) and the GAs-filled Recoil Ion Separator (GARIS), the search for the heaviest isotopes of oganesson was initiated with GARIS-II by means of the 248 Cm( 50 Ti,xn) 298−x Og fusion evaporation reaction. The optimal bombarding energy for the 50 Ti + 248 Cm reaction was determined from the quasielastic barrier distribution extracted from the excitation function of quasielastic backscattering. Here, this method optimizes the compound nucleus formation. The search for Og was conducted for 39 days on the basis of the experimentally derived 50 Ti beam energy of 227.9(5) MeV at the middle of 248 Cm target. A precise analysis of the dataset based on multiple event search strategies revealed no decay chains with a total dose on 248 Cm target of 4.93 × 10 18 50 Ti projectiles, reaching a sensitivity of 0.27 pb and a 1σ upper cross section limit of 0.50 pb.

Gall, Benoît Jean-Paul [University of Strasbourg (↗
NASA NTRS1976

Limb-brightening observations from the OSO-7 satellite. II - Comparison of Abel-inverted intensities of Fe XIV and Fe XIII EUV emission lines with predictions

Intensities of Fe XIV and Fe XIII EUV emission lines obtained at coronal locations beyond the limb by the Goddard spectroheliograph on the OSO 7 satellite have been corrected for the wavelength dependence of the instrument's sensitivity and have been Abel-inverted to provide a valid comparison with theoretical predictions for each ion. Details of the Abel-inversion procedure are given, including explicit formulas for application of Bracewell's (1956) method. The intensity ratios of pairs of lines originating from a common level are compared with expected theoretical transition probability ratios over a range of heliocentric distance; deviations in some cases yield information about adjacent unclassified lines. Comparison of the observations with predictions for Fe XIV and Fe XIII shows generally good agreement, with a few interesting discrepancies that may imply a corresponding need for more accurate collisional excitation cross sections. The same comparison yields the variation of electron density with heliocentric radius for each ion separately; the two density functions are found to agree within a factor of three.

Kastner, S. O.↗
NASA NTRS1981

The International Solar Polar Mission - United States and Europe plan for a new look at the sun

A three-dimensional polar orbit exploration of the sun and solar-related phenomena in the heliosphere through the International Solar Polar Mission (ISPM) is discussed. The characteristics of the out-of-the-ecliptic mission are mentioned and a detailed list of the scientific objectives is given: properties of the solar corona, the solar wind, the structure of the sun-wind interface, the heliospheric magnetic field, solar and non-solar cosmic rays, solar radio bursts and plasma waves, and the interstellar/interplanetary neutral gas and dust. Measurements of the Jovian magnetosphere during the Jupiter flyby phase and interplanetary physics investigations during the initial earth-Jupiter phase are pointed out as secondary objectives. The Nasa spacecraft with a sun-pointing despun platform on which the White Light Coronagraph/X-Ray and Extreme Ultraviolet Telescope (CXX), and the Mass Separating Ion Instrument are mounted, is detailed. The operational configuration of EASA, a spin stabilized spacecraft, is given and characteristics of special features such as the large paraboloidal high gain antenna, the radio-isotope thermoelectric generator, the radial boom and the central equipment compartment are described and shown in a diagram. The mission design and launch parameters block diagrams are given.

Purdy, W. I., Jr.↗
NASA NTRS1982

Automated mass spectrometer analysis system

An automated mass spectrometer analysis system is disclosed, in which samples are automatically processed in a sample processor and converted into volatilizable samples, or their characteristic volatilizable derivatives. Each volatilizable sample is sequentially volatilized and analyzed in a double focusing mass spectrometer, whose output is in the form of separate ion beams all of which are simultaneously focused in a focal plane. Each ion beam is indicative of a different sample component or different fragments of one or more sample components and the beam intensity is related to the relative abundance of the sample component. The system includes an electro-optical ion detector which automatically and simultaneously converts the ion beams, first into electron beams which in turn produce a related image which is transferred to the target of a vilicon unit. The latter converts the images into electrical signals which are supplied to a data processor, whose output is a list of the components of the analyzed sample and their abundances. The system is under the control of a master control unit, which in addition to monitoring and controlling various power sources, controls the automatic operation of the system under expected and some unexpected conditions and further protects various critical parts of the system from damage due to particularly abnormal conditions.

Kuppermann, Aron↗
NASA NTRS1978

Automated mass spectrometer analysis system

An automated mass spectrometer analysis system is disclosed, in which samples are automatically processed in a sample processor and converted into volatilizable samples, or their characteristic volatilizable derivatives. Each volatizable sample is sequentially volatilized and analyzed in a double focusing mass spectrometer, whose output is in the form of separate ion beams all of which are simultaneously focused in a focal plane. Each ion beam is indicative of a different sample component or different fragments of one or more sample components and the beam intensity is related to the relative abundance of the sample component. The system includes an electro-optical ion detector which automatically and simultaneously converts the ion beams, first into electron beams which in turn produce a related image which is transferred to the target of a vidicon unit. The latter converts the images into electrical signals which are supplied to a data processor, whose output is a list of the components of the analyzed sample and their abundances. The system is under the control of a master control unit, which in addition to monitoring and controlling various power sources, controls the automatic operation of the system under expected and some unexpected conditions and further protects various critical parts of the system from damage due to particularly abnormal conditions.

Boettger, Heinz G.↗
DOE OSTI2020

Atmospheric-pressure ionization and fragmentation of molecules for structural elucidation

A solution-cathode glow discharge (SCGD) spectrometry apparatus may comprise an SCGD source and a mass or ion mobility spectrometer. A method for ionizing a molecular analyte may comprise contacting the molecular analyte with a plasma discharge to form ions and separating the ions in a mass spectrometer or ion mobility spectrometer. The contacting step may occur under atmospheric pressure and/or ambient conditions. The molecular analyte may be fragmented by the plasma discharge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗