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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Direct Correlation of the Salt-Reduced Diffusivities of Organic Solvents with the Solvent’s Mole Fraction

We report that lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in organic solvents (especially propylene carbonate) has demonstrated extraordinary pseudocapacitive performance as an electrolyte in the supercapacitor configuration. However, the influence of the solvated ions on the diffusivity of the solvent molecules is yet to be understood. We examine the impact of LiTFSI on the diffusivity in five organic solvents: acetonitrile (ACN), tetrahydrofuran (THF), methanol (MeOH), dimethyl sulfoxide (DMSO), and propylene carbonate (PC) using a combination of neutron scattering, conductivity measurements, and molecular dynamics simulations. The extent of the diffusivity reduction in the concentration regime of ≤1 M directly correlates with the solvent mole fraction at which the solvation shells around Li + ions are of similar size in all the solvents, resulting in a universal ~50% reduction in the solvent diffusivity. These results provide guidance for formulation of the new electrolytes to enhance the performance of energy storage devices.

conductivity↗
DOE OSTI2021

In-medium $\Delta (1232)$ potential, pion production in heavy-ion collisions and the symmetry energy

Using the dcQMD transport model, the isoscalar and isovector in-medium potentials of the Δ (1232) baryon are studied and information regarding their effective strength is obtained from a comparison to experimental pion production data in heavy-ion collisions below 800 MeV/nucleon impact energy. The best description is achieved for an isoscalar potential moderately more attractive than the nucleon optical potential and a rather small isoscalar relative effective mass $m$$^{*}_{Δ}$ ≈ 0.45. For the isovector component only a constraint between the potential’s strength at saturation and the isovector effective mass difference can be extracted, which depends on quantities such as the slope of the symmetry energy and the neutron-proton effective mass difference. These results are incompatible with the usual assumption, in transport models, that the Δ (1232) and nucleon potentials are equal. The density dependence of symmetry energy can be studied using the high transverse momentum tail of pion multiplicity ratio spectra. Results are however correlated with the value of neutron-proton effective mass difference. Furthermore, this region of spectra is shown to be affected by uncertain model ingredients such as the pion potential or in-medium correction to inelastic scattering cross-sections at levels smaller than 10%. Extraction of precise constraints for the density dependence of symmetry energy above saturation will require experimental data for pion production in heavy-ion collisions below 800 MeV/nucleon impact energy and experimental values for the high transverse momentum tail of pion multiplicity ratio spectra accurate to better than 5%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations

Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material that acts as a primary binding phase in Portland cement. Thin films of water are present on the surfaces and in nanopores of C-S-H, impacting many of its chemical and mechanical properties, such as ion transport, creep, or thermal behavior. Despite decades of research, a full understanding of the structural details of adsorbed, confined, and bulk water in C-S-H remains elusive. In this work, we applied a multitechnique study involving molecular dynamics (MD) simulations validated by neutron diffraction with isotopic substitution (NDIS) and X-ray scattering methods to investigate the structure of water in C-S-H and C-A-S-H (an Al-bearing, low-CO 2 C-S-H substitute). Direct comparison of NDIS data with the MD results reveals that the structure of confined and interfacial water differs significantly from the bulk water and exhibits a larger degree of mesoscale ordering for more hydrated C-S-H structures. As a result, this observation suggests an important role of water as a stabilizer of the atomistic-level structure of C-S-H.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Validation of 2D Te and ne measurements made with Helium imaging spectroscopy in the volume of the TCV divertor

Abstract Multi-spectral imaging of helium atomic emission (HeMSI) has been used to create 2D poloidal maps of T e and n e in TCV’s divertor. To achieve these measurements, TCV’s MANTIS multispectral cameras (Perek et al 2019 Rev. Sci. Instrum. 90 123514) simultaneously imaged four He I lines (two singlet and two triplet) and a He II line (468 nm) from passively present He and He + . The images, which were absolutely calibrated and covered the whole divertor region, were inverted through the assumption of toroidal symmetry to create emissivity profiles and, consequently, line-ratio profiles. A collisional-radiative model (CRM) was applied to the line-ratio profiles to produce 2D poloidal maps of T e and n e . The collisional-radiative modeling was accomplished with the Goto helium CRM code (Zholobenko et al 2018 Nucl. Fusion 58 126006, Zholobenko et al 2018 Technical Report , Goto 2003 J. Quant. Spectrosc. Radiat. Transfer 76 331–44) which accounts for electron-impact excitation (EIE) and deexcitation, and electron–ion recombination (EIR) with He + . The HeMSI T e and n e measurements were compared with co-local Thomson scattering measurements. The two sets of measurements exhibited good agreement for ionizing plasmas: ( 5 eV ⩽ T e ⩽ 60 eV , and 2 × 10 18 m − 3 ⩽ n e ⩽ 3 × 10 19 m − 3 ) in the case of majority helium plasmas, and ( 10 eV ⩽ T e ⩽ 40 eV , 2 × 10 18 m − 3 ⩽ n e ⩽ 3 × 10 19 m − 3 ) in the case of majority deuterium plasmas. However, there were instances where HeMSI measurements diverged from Thomson scattering. When T e ⩽ 10 eV in majority deuterium plasmas, HeMSI deduced inaccurately high values of T e . This disagreement cannot be rectified within the CRM’s EIE and EIR framework. Second, on sporadic occasions within the private flux region, HeMSI produced erroneously high measurements of n e . Multi-spectral imaging of Helium emission has been demonstrated to produce accurate 2D poloidal maps of T e and n e within the divertor of a tokamak for plasma conditions relevant to contemporary divertor studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Multi-scale structural analysis of swift heavy ion-irradiated ZrO 2 and HfO 2

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

Monoclinic-to-tetragonal phase transformation↗
DOE OSTI2023

Transverse Λ polarization in 𝑒 +⁢ 𝑒 − annihilations and in SIDIS processes at the EIC within TMD factorization

We present a phenomenological study on the role of charm contribution and SU(2) isospin symmetry in the extraction of the Λ polarizing fragmentation functions from e + e – → Λ ↑ ($\overline{Λ}$ ↑ )h+X annihilation processes. We adopt the well-established transverse-momentum-dependent factorization formalism, within the Collins-Soper-Sterman evolution scheme at next-to-leading logarithm accuracy, carefully exploiting the role of the nonperturbative component of the polarizing fragmentation function. We then discuss the impact of these results on the predictions for transverse Λ, $\overline{Λ}$ polarization in semi-inclusive deep inelastic scattering processes at typical energies of the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Convenient Confinement: Interplay of Solution Conditions and Graphene Oxide Film Structure on Rare Earth Separations

Graphene oxide (GO) membranes are excellent candidates for a range of separation applications, including rare earth segregation and radionuclide decontamination. Understanding nanoscale water and ion behavior near interfacial GO is critical for groundbreaking membrane advances, including improved selectivity and permeability. Here, we experimentally examine the impact of solution conditions on water and lanthanide interactions with interfacial GO films and connect these results to GO membrane performance. The investigation of the confined films at the air–water interface with a combination of surface-specific spectroscopy and X-ray scattering techniques allows us to understand water and ion behaviors separately. Sum frequency generation spectroscopy reveals a dramatic change in interfacial water organization because of graphene oxide film deprotonation. Interfacial X-ray fluorescence measurements show a 17× increase in adsorbed lanthanide to the GO film from subphase pH 3 to pH 9. Liquid surface X-ray reflectivity data show an additional 2.7 $e^–$ per Å 2 for GO films at pH 9 versus pH 3 as well. These results are connected to GO membrane performance, which show increased selectivity and decreased flux for membranes filtering pH 9 solutions. We posit insoluble lanthanide hydroxides form at higher pHs. Taken together, these results highlight the importance of interfacial experiments on model GO systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Dust Modeling with GEOS-Chem: Evidence for Acidic Uptake on Dust Surfaces during INTEX-B

We use measurements of aerosol ion composition and size made from the DC8 aircraft during the 2006 INTEX-B airborne campaign to identify mineral dust signatures, and look for evidence for interaction of dust with acidic components. Coating of dust with sulfate or nitrate favors the role of dust particles as cloud condensation nucleii, can promote further uptake of SO2 and N2O5, can impact NOx/HNO3 partitioning, and can shift sulfate or nitrate towards larger sizes, affecting atmospheric lifetimes for both aerosol and gas components. Mineral dust had a pervasive presence on flights made during the Northern Pacific deployment of the INTEX-B mission. We use scatter plots of ion mixing ratios with Na+ and Ca(2+) to distinguish sea salt and mineral components of the aerosol distribution, respectively. Positive correlations of non-sea-salt sulfate and nitrate with calcium indicate that the dusty air stream is associated with polluted air masses. Sulfate-ammonium scatter plots indicate sulfate to be primarily in the form of (NH4)2SO4. A positive correlation between Ca(2+) and NO-, but little evidence of NH4NO3, suggests that NO3- may be associated with mineral dust surfaces. 3-d model simulations conducted with the GEOS-Chem chemical transport model indicate that transpacific transport from East Asia was principally responsible for the dust observed from the aircraft over the Pacific. We compare the aerosol component relationships in the model with those observed. Uptake of sulfate and nitrate on the dust is not yet represented in the model.

Fairlie, T. Duncan↗
DOE OSTI2021

Observation of Forward Neutron Multiplicity Dependence of Dimuon Acoplanarity in Ultraperipheral Pb-Pb Collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The first measurement of the dependence of $γγ → μ^+μ^–$ production on the multiplicity of neutrons emitted very close to the beam direction in ultraperipheral heavy ion collisions is reported. Data for lead-lead interactions at $\sqrt{s_{NN}}$ = 5.02 TeV, with an integrated luminosity of approximately 1.5 nb –1 , are collected using the CMS detector at the LHC. The azimuthal correlations between the two muons in the invariant mass region 8 < $m_{μμ}$ < 60 GeV are extracted for events including 0, 1, or at least 2 neutrons detected in the forward pseudorapidity range |η| > 8.3. The back-to-back correlation structure from leading-order photon-photon scattering is found to be significantly broader for events with a larger number of emitted neutrons from each nucleus, corresponding to interactions with a smaller impact parameter. This observation provides a data-driven demonstration that the average transverse momentum of photons emitted from relativistic heavy ions has an impact parameter dependence. These results provide new constraints on models of photon-induced interactions in ultraperipheral collisions. They also provide a baseline to search for possible final-state effects on lepton pairs caused by traversing a quark-gluon plasma produced in hadronic heavy ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Formation and Microwave Losses of Hydrides in Superconducting Niobium Thin Films Resulting from Fluoride Chemical Processing

Abstract Superconducting niobium (Nb) thin films have recently attracted significant attention due to their utility for quantum information technologies. In the processing of Nb thin films, fluoride‐based chemical etchants are commonly used to remove surface oxides that are known to affect superconducting quantum devices adversely. However, these same etchants can also introduce hydrogen to form Nb hydrides, potentially negatively impacting microwave loss performance. Here, comprehensive materials characterization of Nb hydrides formed in Nb thin films as a function of fluoride chemical treatments is presented. In particular, secondary‐ion mass spectrometry, X‐ray scattering, and transmission electron microscopy reveal the spatial distribution and phase transformation of Nb hydrides. The rate of hydride formation is determined by the fluoride solution acidity and the etch rate of Nb 2 O 5, which acts as a diffusion barrier for hydrogen into Nb. The resulting Nb hydrides are detrimental to Nb superconducting properties and lead to increased power‐independent microwave loss in coplanar waveguide resonators. However, Nb hydrides do not correlate with two‐level system loss or device aging mechanisms. Overall, this work provides insight into the formation of Nb hydrides and their role in microwave loss, thus guiding ongoing efforts to maximize coherence time in superconducting quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An in situ shearing x-ray measurement system for exploring structures and dynamics at the solid–liquid interface

Revealing interfacial structure and dynamics has been one of the essential thematic topics in material science and condensed matter physics. Synchrotron-based x-ray scattering techniques can deliver unique and insightful probing of interfacial structures and dynamics, in particular, in reflection geometries with higher surface and interfacial sensitivity than transmission geometries. We demonstrate the design and implementation of an in situ shearing x-ray measurement system, equipped with both inline parallel-plate and cone-and-plate shearing setups and operated at the advanced photon source at Argonne National Laboratory, to investigate the structures and dynamics of end-tethered polymers at the solid-liquid interface. With a precise lifting motor, a micrometer-scale gap can be produced by aligning two surfaces of a rotating upper shaft and a lower sample substrate. A torsional shear flow forms in the gap and applies tangential shear forces on the sample surface. The technical combination with nanoscale rheology and the utilization of in situ x-ray scattering allow us to gain fundamental insights into the complex dynamics in soft interfaces under shearing. In this work, we demonstrate the technical scope and experimental capability of the in situ shearing x-ray system through the measurements of charged polymers at both flat and curved interfaces upon shearing. Furthermore, through the in situ shearing x-ray scattering experiments integrated with theoretical simulations, we aim to develop a detailed understanding of the short-range molecular structure and mesoscale ionic aggregate morphology, as well as ion transport and dynamics in soft interfaces, thereby providing fundamental insight into a long-standing challenge in ionic polymer brushes with a significant technological impact.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Recent Developments in Revealing the Impact of Complex Metal Oxide Reconstruction on Catalysis

Surface reconstruction of complex metal oxides refers to the alterations of the topmost catalyst surface, relative to the bulk structure, following exposure to pretreatment or reaction conditions during heterogeneous catalysis. (1) This structural and electronic transformation may involve (1) changes of the exposed crystallographic facets, (2) changes in chemical composition, such as the enrichment of specific elements, and, (3) morphological variations, including surface roughness and defects (Scheme 1). Beyond relaxation, surface reconstruction here also encompasses disruptions to the periodicity of the sublayers and changes to its stoichiometry. This change significantly influences the chemical properties of the catalyst surface, such as redox sites, (2) acid/base pairs, hydroxyl groups, (3) and surface defects. Surface reconstruction occurs due to the thermodynamic drive to lower the surface energy of the catalyst under the surrounding environment (e.g., temperature, chemical potential of species present). In addition to the treatment or reaction conditions, the extent of reconstruction also depends on the elements in the metal oxide structure. For instance, annealing ABO 3 perovskites (SrTiO 3 , BaTiO 3 , and BaZrO 3 ) at high temperatures (500 °C) in O 2 has a very different impact on the A/B ratio at the surface (ranging from 0.9 to 2.5), depending on the identity of A and B. (4) Metal oxide surface reconstruction under an electric field and exposure to acidic and alkaline media has recently gained increased attention in electrocatalysis, such as in the oxygen evolution reaction (OER); (5,6) however, in this Viewpoint we focus on the impact of surface reconstruction on thermal catalysis, a critical enduring research theme with ongoing challenges. Here, we start showcasing approaches to characterize surface reconstruction at the topmost surface layer, such as low-energy ion scattering (LEIS), discussing advantages and limitations. Next, we connect characterization of surface reconstruction to site-specific kinetic analysis, enabled via steady-state isotopic transient kinetic analysis (SSITKA), and we express our viewpoint on building structure–performance relationships by deeply understanding reconstructed surfaces. Later, we comment on the potential of tuning surface reconstruction to enhance catalytic performance. Finally, we explore the interplay between surface reconstruction and the “intelligent behavior”.

alcohol conversion↗
DOE OSTI2025

A Review of Intense Electromagnetic Fields in Heavy-Ion Collisions: Theoretical Predictions and Experimental Results

In heavy-ion collisions at relativistic energies, the incident nuclei travel at nearly the speed of light. These collisions deposit kinetic energy into the overlap region and create a high-temperature environment where hadrons “melt” into deconfined quarks and gluons. The spectator nucleons, which do not undergo scatterings, generate an ultraintense electromagnetic field—on the order of 10 18 G at the Relativistic Heavy Ion Collider and 10 19 G at the Large Hadron Collider. These powerful electromagnetic fields have a substantial impact on the produced particles, not only complicating the study of particle interactions but also inducing novel physical phenomena. To explore the nature of these fields and their interactions with deconfined quarks, we provide a detailed overview, encompassing theoretical estimations of their generation and evolution, as well as experimental efforts to detect them. We also provide physical interpretations of the discovered results and discuss potential directions for future investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1972

Ionization of multielectron atoms by fast charged particles.

Using plane waves to describe the incident and scattered particles, and screened hydrogenic and Coulomb functions to describe the atomic electrons before and after ejections, we have calculated the differential and total ionization cross sections of 11 atoms and one ion by electron impact, and ionization of helium by proton impact. The effective charges of the screened hydrogenic functions are fixed by the Hartree-Fock calculations. Calculations have been carried out for the atomic s, p, and d electrons. For low atomic numbers, we find reasonable agreement with the experimental data. For intermediate atomic numbers, we expect our results to overestimate the actual cross sections, since our choice of a unit charge for the Coulomb function of the ejected electrons will overestimate the atomic dipole potential strength, and in turn the high-energy cross sections. The advantage of the method presented here is that the ionization amplitude is given in analytic form. This may allow further analysis on this amplitude, and facilitates extension of the numerical integration for the cross section to high impact energies.

Omidvar, K.↗
DOE OSTI2020

Morphology and Transport of Multivalent Cation-Exchanged Ionomer Membranes Using Perfluorosulfonic Acid–Ce Z+ as a Model System

Perfluorosulfonic acids (PFSAs) are commonly used as solid polymer electrolyte membranes (PEMs) in electrochemical energy devices, where they are vulnerable to attack by radical species during operation. A popular strategy to combat this problem is to introduce radical scavengers like cerium (Ce) ions that neutralize these species before they attack the PFSA. Such cation doping creates a multi-ion system, in which understanding the mechanisms of cation solvation and transport becomes important for the effective design and utilization of PFSA–cation systems. Ce ions also provide a representative model system for multication-exchanged ionomers in electrochemical systems. In this study, hydration and conductivity measurements, along with X-ray fluorescence and scattering, are employed to elucidate how Ce ion exchange alters PFSA’s ionic solvation, as well as nano- and mesoscale morphologies, which ultimately control its ion transport properties. A molecular transport model is used to deconvolute the impact of Ce ions on the local solvation structure of water in the membrane from mesoscale changes of the transport pathways. The combined experimental and theoretical analysis reveals a nonlinear decrease in conductivity driven by cation solvation at the molecular level and morphological changes at longer length scales. Migration–diffusion coupling, its nonlinear dependence on ion exchange and hydration, and its overall implications for ionomer performance are also discussed. Finally, these findings have the potential to be translated into other mixed cation–ionomer systems for a wide range of energy and environmental devices.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Imager of low energy neutral atoms (ILENA) - Imaging neutrals from the magnetosphere at energies below 20 keV

We describe a new imager suitable for measurements of magnetospheric neutrals with energies from about 100 eV to about 10 keV; an energy range adequate for imaging the plasmasheet neutral atoms out to about 10 R(E). The instrument, an outgrowth of a study of atom-surface collisions in support of satellite drag calculations, separates incident photons from neutral atoms by surface scattering and conversion of the neutrals to ions. Subsequently, the ions formed on the first surface are accelerated through a light rejection section which also disperses the ions according to energy. The dispersed ion beam is then allowed to impact a second surface where a start pulse is generated to obtain ion velocity and energy/charge. The second surface is chosen to give large secondary electron emission without regard to charge state of the particles reflected from it. The data supporting the proposed ILENA design is presented in the first part of the paper.

Herrero, Federico A.↗
NASA NTRS1976

Differential cross-section for positronium formation in electron-atomic hydrogen collisions

The L=0 and 1 partial wave amplitudes obtained by a two-state coupled static approximation with correlation with the L greater than or equal to 2 Born amplitudes were combined to obtain the differential cross section for positronium formation in electron-atomic hydrogen collisions. For positron energies of 0.64 and 0.75 ryd, minima at the scattering angles of 57 deg and 51 deg are found. Total cross sections for positronium formation for low and intermediate impact energies are given. Measurement of the differential cross section for the process positron + helium yields positronium + helium ion for the detection of possible minima is suggested.

Drachman, R. J.↗
DOE OSTI2024

Jet-hadron correlations with respect to the event plane in $\sqrt{s_{NN}}$ = 200 GeV Au + Au collisions in STAR

Angular distributions of charged particles relative to jet axes are studied in $\sqrt{s_{NN}}$ = 200 GeV Au+Au collisions as a function of the jet orientation with respect to the event plane. This differential study tests the expected path-length dependence of energy loss experienced by a hard-scattered parton as it traverses the hot and dense medium formed in heavy-ion collisions. A second-order event plane is used in the analysis as an experimental estimate of the reaction plane formed by the collision impact parameter and the beam direction. Charged-particle jets with 15 < 𝑝 T,jet < 20 and 20 < 𝑝 T,jet < 40 ⁢GeV/𝑐 were reconstructed with the anti-𝑘 T algorithm with radius parameter setting of 𝑅 = 0.4 in the 20–50% centrality bin to maximize the initial-state eccentricity of the interaction region. The reaction plane fit method is implemented to remove the flow-modulated background with better precision than prior methods. Yields and widths of jet-associated charged-hadron distributions are extracted in three angular bins between the jet axis and the event plane. The event-plane (EP) dependence is further quantified by ratios of the associated yields in different EP bins. No dependence on orientation of the jet axis with respect to the event plane is seen within the uncertainties in the kinematic regime studied. This finding is consistent with a similar experimental observation by ALICE in $\sqrt{s_{NN}}$ = 2.76 TeV Pb-Pb collision data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗