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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation

Gas-phase hydrogen/deuterium exchange (HDX) using D{sub 2}O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes

The influence of dynamical ion-ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics sim- ulations to study the impact of ion-ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt so- lutions. At sufficiently high salt concentrations, cation-anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion-anion distinct correlations, arising from the imbalance between the concentration of free (mo- bile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. Furthermore, our results demonstrate that dynamical correlations should become an important consideration in experimental measurements of salt diffusivities and conductivities for non-dilute salt solutions in polymer membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Time-fractional Gardner equation for ion-acoustic waves in negative-ion-beam plasma with negative ions and nonthermal nonextensive electrons

Nonlinear propagation of ion-acoustic waves is investigated in a one-dimensional, unmagnetized plasma consisting of positive ions, negative ions, and nonthermal electrons featuring Tsallis distribution that is penetrated by a negative-ion-beam. The classical Gardner equation is derived to describe nonlinear behavior of ion-acoustic waves in the considered plasma system via reductive perturbation technique. We convert the classical Gardner equation into the time-fractional Gardner equation by Agrawal's method, where the time-fractional term is under the sense of Riesz fractional derivative. Employing variational iteration method, we construct solitary wave solutions of the time-fractional Gardner equation with initial condition which depends on the nonlinear and dispersion coefficients. The effect of the plasma parameters on the compressive and rarefactive ion-acoustic solitary waves is also discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Liquid metal ion source assembly for external ion injection into an electron string ion source (ESIS)

An assembly for a commercial Ga{sup +} liquid metal ion source in combination with an ion transportation and focusing system, a pulse high-voltage quadrupole deflector, and a beam diagnostics system has been constructed in the framework of the iThemba LABS (Cape Town, South Africa)—JINR (Dubna, Russia) collaboration. First, results on Ga{sup +} ion beam commissioning will be presented. Outlook of further experiments for measurements of charge breeding efficiency in the electron string ion source with the use of external injection of Ga{sup +} and Au{sup +} ion beams will be reported as well.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

A hollow cathode ion source for production of primary ions for the BNL electron beam ion source

A hollow cathode ion source, based on one developed at Saclay, has been modified significantly and used for several years to produce all primary 1+ ions injected into the Relativistic Heavy Ion Collider Electron Beam Ion Source (EBIS) at Brookhaven. Currents of tens to hundreds of microamperes have been produced for 1+ ions of He, C, O, Ne, Si, Ar, Ti, Fe, Cu, Kr, Xe, Ta, Au, and U. The source is very simple, relying on a glow discharge using a noble gas, between anode and a solid cathode containing the desired species. Ions of both the working gas and ionized sputtered cathode material are extracted, and then the desired species is selected using an ExB filter before being transported into the EBIS trap for charge breeding. The source operates pulsed with long life and excellent stability for most species. Reliable ignition of the discharge at low gas pressure is facilitated by the use of capacitive coupling from a simple toy plasma globe. The source design, and operating experience for the various species, is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Evolution of ion-induced nanoparticle arrays on GaAs surfaces

We have examined the evolution of irradiation-induced Ga nanoparticle (NP) arrays on GaAs surfaces. Focused-ion-beam irradiation of pre-patterned GaAs surfaces induces monotonic increases in the NP volume and aspect ratio up to a saturation ion dose, independent of NP location within the array. Beyond the saturation ion dose, the NP volume continues to increase monotonically while the NP aspect ratio decreases monotonically. In addition, the NP volumes (aspect ratios) are highest (lowest) for the corner NPs. We discuss the relative influences of bulk and surface diffusion on the evolution of Ga NP arrays.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization

Molecular dynamics (MD) simulations are employed to ascertain the relative importance of various electrostatic interaction contributions, including induction interactions, to the thermodynamics of dense, hot ion-dipole mixtures. In the absence of polarization, we find that an MD-constrained free energy term accounting for the ion-dipole interactions, combined with well tested ionic and dipolar contributions, yields a simple, fairly accurate free energy form that may be a better option for describing the thermodynamics of such mixtures than the mean spherical approximation (MSA). Polarization contributions induced by the presence of permanent dipoles and ions are found to be additive to a good approximation, simplifying the thermodynamic modeling. We suggest simple free energy corrections that account for these two effects, based in part on standard perturbative treatments and partly on comparisons with MD simulation. Even though the proposed approximations likely need further study, they provide a first quantitative assessment of polarization contributions at high densities and temperatures and may serve as a guide for future modeling efforts.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Ion irradiation induced nucleation and growth of nanoparticles in amorphous silicon carbide at elevated temperatures

Ion irradiation induced crystallization in as-deposited amorphous SiC films is investigated using grazing-angle incidence x-ray diffraction (GIXRD), transmission electron microscopy (TEM) and Raman spectroscopy. Irradiation with 5 MeV Xe to fluence of 115 Xe/nm2 at 700 K results in a homogenous distribution of 3C-SiC grains with an average crystallite size of ~5.7 nm over the entire film thickness (~1 µm). The nucleation and growth processes exhibit a weak dependence on dose in displacements per atom (dpa) in the dose range from 6 to 20 dpa. A transformation of homonuclear C-C bonds from sp3 to sp2 hybridization is observed in the irradiated films, which may be partly responsible for the observed grain size saturation. The results from this study may have a significant impact on synthesis of nanograins in amorphous SiC and other similar materials with effective control of grain size and density by ion irradiation.

phase transformation, SiC, ion irradiation↗
DOE OSTI2013

Simulation of ion beam transport through the 400 Kv ion implanter at Michigan Ion Beam Laboratory

The Michigan Ion Beam Laboratory houses a 400 kV ion implanter. An application that simulates the ion beam trajectories through the implanter from the ion source to the target was developed using the SIMION Registered-Sign code. The goals were to have a tool to develop an intuitive understanding of abstract physics phenomena and diagnose ion trajectories. Using this application, new implanter users of different fields in science quickly understand how the machine works and quickly learn to operate it. In this article we describe the implanter simulation application and compare the parameters of the implanter components obtained from the simulations with the measured ones. The overall agreement between the simulated and measured values of magnetic fields and electric potentials is {approx}10%.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Effect of Lithium-Ion Concentration on Morphology and Ion Transport in Single-Ion-Conducting Block Copolymer Electrolytes

Single-ion-conducting polymers are ideal electrolytes for rechargeable lithium batteries as they eliminate salt concentration gradients and concomitant concentration overpotentials during battery cycling. Here in this paper, we study the ionic conductivity and morphology of poly(ethylene oxide)-b-poly(styrenesulfonyllithium(trifluoromethylsulfonyl)imide) (PEO-b-PSLiTFSI) block copolymers with no added salt using ac impedance spectroscopy and small-angle X-ray scattering. The PEO molecular weight was held fixed at 5.0 kg mol -1 , and that of PSLiTFSI was varied from 2.0 to 7.5 kg mol -1 . The lithium ion concentration and block copolymer composition are intimately coupled in this system. At low temperatures, copolymers with PSLiTFSI block molecular weights ≤4.0 kg mol -1 exhibited microphase separation with crystalline PEO-rich microphases and lithium ions trapped in the form of ionic clusters in the glassy PSLiTFSI-rich microphases. At temperatures above the melting temperature of the PEO microphase, the lithium ions were released from the clusters, and a homogeneous disordered morphology was obtained. The ionic conductivity increased abruptly by several orders of magnitude at this transition. Block copolymers with PSLiTFSI block molecular weights ≥5.4 kg mol -1 were disordered at all temperatures, and the ionic conductivity was a smooth function of temperature. The transference numbers of these copolymers varied from 0.87 to 0.99. The relationship between ion transport and molecular structure in single-ion-conducting block copolymer electrolytes is qualitatively different from the well-studied case of block copolymers with added salt.

25 ENERGY STORAGE↗
DOE OSTI2021

Evaluation of the accuracy of stopping and range of ions in matter simulations through secondary ion mass spectrometry and Rutherford backscattering spectrometry for low energy heavy ion implantation

The freely available “Stopping and Range of Ions in Matter” (SRIM) code is used for evaluating ion beam ranges and depth profiles. We present secondary ion mass spectrometry and Rutherford backscattering experimental results of Si samples implanted with low energy Sb ions to evaluate the accuracy of SRIM simulations. We show that the SRIM simulation systematically overestimates the range by 2–6 nm and this overestimation increases for larger ion implantation energy. For the lowest energy implantation investigated, here we find up to a 25% error between the SRIM simulation and the measured range. Finally, the ion straggle shows excellent agreement between simulation and experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ion-Ion Proton Transfer and Parallel Ion Parking for the Analysis of Mixtures of Intact Proteins on a Modified Orbitrap Mass Analyzer

We have enabled parallel ion parking on a modified Orbitrap Elite™ as a way to control ion-ion proton transfer reactions via selective activation of a range of ions. The result is the concentration of the majority of ion current from multiple charge states of each precursor proteoform into a single charge state, maximizing signal intensity and increasing effective sensitivity compared to conventional MS1 spectra. These techniques were applied in an on-line HPLC, data-dependent MS/MS analysis of intact E. coli ribosomal proteins with HCD fragmentation. With one injection, all but two ribosomal proteins were selected for fragmentation and subsequently identified. The techniques described facilitate rapid identification of intact proteins in complex mixtures and an enhanced ability to observe proteins of low abundance. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Multicomponent kinetic simulation of Bernstein–Greene–Kruskal modes associated with ion acoustic and dust-ion acoustic excitations in electron-ion and dusty plasmas

A series of numerical simulations based on a recurrence-free Vlasov kinetic algorithm presented earlier [Abbasi et al., Phys. Rev. E 84, 036702 (2011)] are reported. Electron-ion plasmas and three-component (electron-ion-dust) dusty, or complex, plasmas are considered, via independent simulations. Considering all plasma components modeled through a kinetic approach, the nonlinear behavior of ionic scale acoustic excitations is investigated. The focus is on Bernstein–Greene–Kruskal (BGK) modes generated during the simulations. In particular, we aim at investigating the parametric dependence of the characteristics of BGK structures, namely of their time periodicity (τ{sub trap}) and their amplitude, on the electron-to-ion temperature ratio and on the dust concentration. In electron-ion plasma, an exponential relation between τ{sub trap} and the amplitude of BGK modes and the electron-to-ion temperature ratio is observed. It is argued that both characteristics, namely, the periodicity τ{sub trap} and amplitude, are also related to the size of the phase-space vortex which is associated with BGK mode creation. In dusty plasmas, BGK modes characteristics appear to depend on the dust particle density linearly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study

The reaction of atomic thorium cations with deuterated water as a function of kinetic energy from thermal to 10 eV was studied using guided ion beam tandem mass spectrometry. At thermal energies, both ThO{sup +} + D{sub 2} and DThO{sup +} + D are formed in barrierless exothermic processes and reproduce results in the literature obtained using ion cyclotron resonance mass spectrometry. As the energy is increased, the branching ratio between these two channels changes such that the dominant product changes from ThO{sup +} to DThO{sup +} and back to ThO{sup +}, until ThD{sup +} + OD is energetically available and is the dominant product channel. To help understand these experimental results, a variety of theoretical approaches were tried and used to establish a potential energy surface, which compares well with previous theoretical studies. Utilizing the theoretical results, the kinetic energy dependent branching ratio between the ThO{sup +} + D{sub 2} and DThO{sup +} + D channels was calculated using both RRKM and phase space theory (PST). The results indicate that consideration of angular momentum conservation (as in PST) and spin-orbit corrected energies are needed to reproduce experimental results quantitatively. The PST modeling also provides relative energies for the two competing transition states that lead to the primary products, for which theory provides reasonable agreement. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗