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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl - has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl - polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl - . SCAN does not yield as much improvement in the energetics of Cl - relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

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

Statistical analysis of correlations in the x-ray induced Coulomb explosion of iodopyridine

Coulomb explosion imaging is a promising experimental tool to study individual molecules. Here, in this work simulation data for the x-ray induced Coulomb explosion of 2-iodopyridine is analyzed and the involved fragmentation dynamics are described. It is found that particular final ion momenta show correlations that reflect a collision of two atoms during the explosion. Variations of the proton kinetic energies can be associated with variations in the charge build-up time. Covariances of the forces during the explosion can be utilized to simplify the description of the dynamics in reduced dimensionality using only four collective coordinates.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1989

Correlated plasma wave, magnetic field, and energetic ion observations in the ion pickup region of Comet Giacobini-Zinner

Relationships between simultaneous plasma wave, magnetic field, and energetic heavy ion data obtained by the International Cometary Explorer (ICE) spacecraft in the large-scale solar wind particle pickup region surrounding Comet Giacobini-Zinner are examined. In particular, consideration is given to the conditions under which electrostatic emissions at frequencies of a few kilohertz and electromagnetic waves at a few tens of hertz are observed. It is shown that the data are consistent with the view that the kilohertz electrostatic emissions result from a beam-type instability excited by the pickup photoelectron population when the angle alpha between the magnetic field and the plasma velocity vectors is not too large. The data also suggest that the few tens of hertz electromagnetic waves may be excited by a ring-type instability associated with the pickup ion population, which occurs when the magnetic field is near to orthogonality with the flow.

Richardson, I. G.↗
DOE OSTI2024

Structure–Function Insights into Thermoresponsive Copolymers as Lanthanide Precipitants

The synthetic toolbox for stimuli-responsive polymers has broadened to include many tunable variables, making these materials applicable in diverse technologies. However, unraveling the key composition–structure–function relationships to facilitate ground-up design remains a challenge due to the inherent dispersity in sequence and conformations for synthetic polymers. We here present a systematic study of these relationships using a model system of copolymers with a thermoresponsive (N-isopropylacrylamide) backbone in addition to metal-chelating (acrylic acid) and hydrophobic structural comonomers and evaluate their efficiency at isolating technologically critical lanthanide ions. The efficiency of lanthanide ion extraction by precipitation was quantitated with a metallochromic dye to reveal trends relating copolymer hydrophobicity to improved separations. Further, we examined the role of different hydrophobic comonomers in dictating the solution-phase conformation of the polymer in the presence and absence of lanthanide ions, and we correlated key features of the hydrophobic comonomer to extraction efficiency. Lastly, we identified how the local proximity of thermoresponsive, chelating, and hydrophobic subunits facilitates metal extraction by manipulating the copolymer sequence with multiblock polymerization. Through mechanistic analysis, we propose a binding-then-assembly process through which metal ions are coprecipitated with macromolecular chelators.

Copolymers↗
DOE OSTI2025

Evidence of medium response to hard probes using correlations of Z bosons with hadrons in heavy ion collisions

The first measurement of pseudorapidity and azimuthal angle distributions relative to the momentum vector of a Z boson for low transverse momentum ($p_\mathrm{T}$) charged hadrons in lead-lead (PbPb) collisions is presented. By studying the hadrons produced in an event with a high-$p_\mathrm{T}$ Z boson (40 $\lt$ $p_\mathrm{T}$ $\lt$ 350 GeV), the analysis probes how the quark-gluon plasma (QGP) medium created in these collisions affects the parton recoiling opposite to the Z boson. Utilizing PbPb data at a nucleon-nucleon center-of-mass energy $\sqrt{s_{_\mathrm{NN}}}$ = 5.02 TeV from 2018 with an integrated luminosity of 1.67 nb$^{-1}$ and proton-proton (pp) data at the same energy from 2017 with 301 pb$^{-1}$, the distributions are examined in bins of charged-hadron $p_\mathrm{T}$. A significant modification of the distributions for charged hadrons in the range 1 $\lt$ $p_\mathrm{T}$ $\lt$ 2 GeV in PbPb collisions is observed when compared to reference measurements from pp collisions. The data provide new information about the correlation between hard and soft particles in heavy ion collisions, which can be used to test predictions of various jet quenching models. The results are consistent with expectations of a hydrodynamic wake created when the QGP is depleted of energy by the parton propagating through it. Based on comparisons of PbPb data with pp references and predictions from theoretical models, this Letter presents the first evidence of medium-recoil and medium-hole effects caused by a hard probe.

CMS↗
DOE OSTI2021

Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses

Ionic liquids are known to have tunable solvation properties, based on the pairing of different anions and cations, but the compositional landscape is vast and challenging to navigate efficiently. Some computational screening protocols are available, but they can be either time-consuming or difficult to implement. Herein, we perform a detailed investigation of the fundamental role of electrostatic interactions in these systems. We effectively develop a bridge between the previous volume-based approach (VBA) with a quantum structure–property relationship (QSPR) approach to create fast, simple screening guidelines. We propose a new parameter that is applicable to both monovalent and multivalent ions, the ionic polarity index (IPI), which is defined as the ratio of the average electrostatic surface potential ($\bar{V}$) of the ion to the net charge of the ion (q). The IPI correlation has been tested on a diverse dataset of 121 ions and reliable predictions can be obtained within a homologous series of ionic liquid compounds.

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

Mercury Detection Utilizing an Aquatic Animal as a Remote-Sensing Platform

Mercury species in open water, especially the accumulated methylmercury ion, pose a threat to fish and environment. Therefore, it is important to develop a small sensor package that can be integrated into a biotelemetry sensor carried by an aquatic animal, enhancing the ability to detect mercury contamination in large water areas. A quartz crystal microbalance (QCM) sensor using metal-organic framework (MOF) as sensing material was developed to detect mercury and methylmercury ions in real time based on acoustic wave perturbation. Thiol groups were introduced into the MOF UiO-66 through the organic linker to prepare the UiO-66-SH which was confirmed by infrared spectroscopy results. Batch adsorption experiments were conducted for the Hg 2+ , CH 3 Hg + , and Ca 2+ ions adsorption in the UiO-66-SH. The adsorption capacities of the mercury ions were more than an order of magnitude higher than those of the competing Ca 2+ ions at the same concentration. The frequency changes of the QCM sensor with the UiO-66-SH sensing film were an order of magnitude higher than those of the controlled baseline QCM sensor without a sensing film. Additionally, the frequency change can be tailored by adjusting the thickness of the MOF film and the adsorption properties of the sensing material. The sensor frequency change correlates well with ion adsorption capacities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Correlations in the Initial Conditions of Heavy-Ion Collisions

Ultracentral collisions of heavy nuclei, in which the impact parameter is nearly zero, are especially sensitive to the details of the initial state model and the microscopic mechanism for collective flow. In a hydrodynamic “flow” picture, the final state momentum correlations are a direct response to the fluctuating initial geometry, although models of the initial geometry differ widely. Alternatively, dynamical mechanisms based in the color glass condensate (CGC) formalism can naturally lead to many-body correlations with very different systematics. Here we present a calculation of event-by-event elliptic flow in both the hydrodynamic and CGC paradigms and show that they can be qualitatively distinguished in ultracentral collisions of deformed nuclei. Specifically, the multiplicity dependence in such collisions is qualitatively opposite, with the CGC correlations increasing with multiplicity while the hydrodynamic correlations decrease. The consistency of the latter with experimental data on UU collisions appears to rule out a CGC-mediated explanation. We find that these qualitative features also persist in small deformed systems and can therefore be a valuable test of the microscopic physics in that regime.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Interpreting radial correlation Doppler reflectometry using gyrokinetic simulations

A linear response, local model for the DBS amplitude applied to gyrokinetic simulations shows that radial correlation Doppler reflectometry measurements (RCDR, Schirmer et al 2007 Plasma Phys. Control. Fusion 49 1019) are not sensitive to the average turbulence radial correlation length, but to a correlation length that depends on the binormal wavenumber $k_{\perp}$ selected by the Doppler backscattering (DBS) signal. Nonlinear gyrokinetic simulations show that the turbulence naturally exhibits a nonseparable power law spectrum in wavenumber space, leading to a power law dependence of the radial correlation length with binormal wavenumber $l_r \sim C k_{\perp}^{-\alpha} (\alpha \approx 1)$ which agrees with the inverse proportionality relationship between the measured $l_r$ and $k_{\perp} $ observed in experiments (Fernández-Marina et al 2014 Nucl. Fusion 54 072001). This new insight indicates that RCDR characterizes the eddy aspect ratio in the perpendicular plane to the magnetic field. It also motivates future use of a nonseparable turbulent spectrum to quantitatively interpret RCDR and potentially other turbulence diagnostics. The radial correlation length is only measurable when the radial resolution at the cutoff location $W_\text n$ satisfies $W_\text n \ll l_r$, while the measurement becomes dominated by $W_\text n$ for $W_\text n \gg l_r$. This suggests that $l_r$ is likely to be inaccessible for electron-scale DBS measurements (${k_{\perp}}{\rho_{\text s}} \gt 1$). The effect of $W_\text n$ on ion-scale radial correlation lengths could be nonnegligible.

radial correlation Doppler reflectometry↗
NASA NTRS1993

Experimental investigation of possible geomagnetic feedback from energetic (0.1 to 16 keV) terrestrial O(+) ions in the magnetotail current sheet

Data from energetic ion mass spectrometers on the International Sun Earth Explorer 1 (ISEE 1) and AMPTE/CCE spacecraft are combined with geomagnetic and solar indices to investigate, in a statistical fashion, whether energized O(+) ions of terrestrial origin constitute a source of feedback which triggers or amplifies geomagnetic magnetotail current sheet. The ISSE 1 data (0.1-16 keV/e) provide in situ observations of the O(+) solar cycle 21, as well as inner magnetosphere data from same period. The CCE data (0.1-17 keV/e), taken during the subsequent solar minimum, all within 9 R(sub E), provide a reference for long-term variations in the magnetosphere O(+) content. Statistical correlations between the ion data and the indices, and between different indices, all point in the same direction: there is probably no feedback specific to the O(+) ions, in spite of the fact that they often contribute most of the ion mass density in the tail current sheet.

Lennartsson, O. W.↗
DOE OSTI2024

Composition Quantification of SiGeSn Alloys Through Time-of-Flight Secondary Ion Mass Spectrometry: Calibration Methodologies and Validation With Atom Probe Tomography

Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) is a powerful technique for elemental compositional analysis and depth profiling of materials. However, it encounters the problem of matrix effects that hinder its application. In this work, we introduce a pioneering ToF-SIMS calibration method tailored for SixGeySnz ternary alloys. SixGe1-x and Ge1-zSnz binary alloys with known compositions are used as calibration reference samples. Through a systematic SIMS quantification study of SiGe and GeSn binary alloys, we unveil a linear correlation between secondary ion intensity ratio and composition ratio for both SiGe and GeSn binary alloys, effectively mitigating the matrix effects. Extracted relative sensitivity factor (RSF) value from SixGe1-x (0.07 < x < 0.83) and Ge1-zSnz (0.066 < z < 0.183) binary alloys are subsequently applied to those of SixGeySnz (0.011 < x < 0.113, 0.863 < y < 0.935 and 0.023 < z < 0.103) ternary alloys for elemental compositions quantification. These values are cross-checked by Atom Probe Tomography (APT) analysis, an indication of the great accuracy and reliability of as-developed ToF-SIMS calibration process. Furthermore, the proposed method and its reference sample selection strategy in this work provide a low-cost as well as simple-to-follow calibration route for SiGeSn composition analysis, thus driving the development of next-generation multifunctional SiGeSn-related semiconductor devices.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Relationship between Fe /+/ ions and equatorial spread F.

Evaluation of observations from the retarding potential analyzer on Ogo 6 near the magnetic equator, demonstrating an intimate relationship between the presence of Fe(+) ions and irregularities in the total ion concentration. The ionospheric irregularities (or structure) are probably another manifestation of equatorial spread F, although this has not yet been verified. Nearly half the nighttime equatorial crossings below 700 km exhibit both Fe(+) and structure, but only 10% of the passes without Fe(+) have structure. Approximately one-third of the passes with Fe(+) are not structured, which indicates that Fe(+) may be a necessary but not sufficient condition for structure formation. The Atlantic region shows an extremely high and detailed correlation between Fe(+) ions and the irregularities.

Hanson, W. B.↗
DOE OSTI2025

Identifying High Ionic Conductivity Compositions of Ionic Liquid Electrolytes Using Features of the Solvation Environment

Binary mixtures of ionic liquids with molecular solvents are gaining interest in electrochemical applications due to the improvement in their performance over neat ionic liquids. Dilution with suitable molecular solvents can reduce the viscosity and facilitate faster diffusion of ions, thereby yielding substantially higher ionic conductivity than that for a pure ionic liquid. Although viscosity and diffusion coefficients typically behave as monotonic functions of concentration, ionic conductivity often passes through a peak value at an optimum molar ratio of the molecular solvent to the ionic liquid. The ionic conductivity maximum is generally explained in terms of a balance between the ease of charge transport and the concentration of the charge carriers. In this work, fluctuation in the local environment surrounding an ion is invoked as a plausible explanation for the ionic conductivity mechanism with a binary mixture of 1-ethyl-3-methylimidazolium tetrafluoroborate and ethylene glycol as an example. The magnitude of the dynamism in the local environment is captured by measuring the spatial and temporal features of the solvation environment. Standard deviation in the number of ions in the solvation environment serves as a spatial feature, while the cage correlation lifetimes for oppositely charged ions within the first solvation shell serve as a temporal feature. Large standard deviations in the cluster ion population and short cage correlation lifetimes are indicators of highly dynamic ionic environment at the molecular level and consequently yield high ionic conductivity. Such compositions were found to be in good agreement with the optimum ionic liquid mole fractions obtained through experimental measurement. Short cage correlation lifetimes enable the identification of optimum mixture compositions using simulation trajectories significantly shorter than those required to implement the Nernst–Einstein or Einstein formalisms for calculating ionic conductivity. We validated the applicability of this approach across force fields and in six ionic liquid-molecular solvent electrolytes formed with combination of cations, anions, and solvents. We offer a computationally efficient approach of screening ionic liquid-molecular solvent binary mixture electrolytes to identify molar ratios that yield high ionic conductivity.

25 ENERGY STORAGE↗
NASA NTRS1981

Dynamic variations observed in thermal and superthermal ion distributions in the dayside ionosphere of Venus

In-situ measurements of the ion composition and concentration of the ionosphere of Venus are obtained with the Bennett RF ion mass spectrometer (OIMS) on the Pioneer Venus Orbiter (PVO). Dayside ion profiles exhibit considerable variability in the height of the ionopause as well as the scale heights of the ion constituents, which reflect the compression and expansion of the ionosphere in response to solar wind variations. Near the dayside upper boundary of the thermal O+ distribution, super-thermal ions are detected by the OIMS, presenting a complication for identifying the ion signature of the ionopause. Correlated with the presence of the superthermal ions, the ac electric field detector (OEFD) detects regions of intensified signals, with peak response in the 100 Hz frequency channel. It is expected that further analysis of the superthermal ion-electric field signatures will contribute to a clearer understanding of the physical processes underlying the formation of the ionopause.

Taylor, H. A., Jr.↗
NASA NTRS1994

Experimental investigation of possible geomagnetic feedback from energetic (0.1 to 16 keV) terrestrial O(+) ions in the magnetotail current sheet

Data from energetic ion mass spectrometers on the ISEE 1 and AMPTE/CCE spacecraft are combined with geomagnetic and solar indices to investigate, in a statistical fashion, whether energized O(+) ions of terrestrial origin constitute a source of feedback which triggers or amplifies geomagnetic activity as has been suggested in the literature, by contributing a destabilizing mass increase in the magnetotail current sheet. The ISEE 1 data (0.1-16 keV/e) provide in situ observations of the O(+) concentration in the central plasma sheet, inside of 23 R(sub E), during the rising and maximum phases of solar cycle 21, as well as inner magnetosphere data from same period. The CCE data (0.1-17 keV/e) taken during the subsequent solar minimum all within 9 R(sub E). provide a reference for long-term variations in the magnetosphere O(+) content. Statistical correlations between the ion data and the indices, and between different indices. all point in the same direction: there is probably no feedback specific to the O(+) ions, in spite of the fact that they often contribute most of the ion mass density in the tail current sheet.

Lennartsson, O. W.↗
DOE OSTI2024

Azimuthal angular correlation of J/ψ plus jet production at the electron-ion collider

By investigating the soft gluon radiation in the J/ψ plus jet photoproduction at the electron-ion collider (EIC), we demonstrate that the azimuthal angular correlations between the leading jet and heavy quarkonium provide a unique probe to the production mechanism of the latter. In particular, a significant cos⁡(φ) asymmetry is found for the color-singlet channel, whereas it vanishes or has an opposite sign for color-octet production, depending on the jet transverse momentum. Numerical results of cos⁡(φ) and cos⁡(2⁢φ) asymmetries employing both the color-singlet model and the nonrelativistic QCD approach are presented for typical kinematics at the future EIC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C 2 H 4 Br 2 ). We demonstrate that the three-body breakup channel, C 2 H 4 + + Br + + Br + , contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Finally, our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.

Photoionization↗