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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effects of Multicomponent Hydrocarbon Feed on Hydrocarbon Adsorption–Desorption and Oxidation Light-Off Behavior on a Pd/BEA Hydrocarbon Trap

A model hydrocarbon trap material consisting of palladium promoted zeolite beta on a monolith core was studied with a multicomponent hydrocarbon feed. Dodecane and ethylene adsorption, followed by temperature programmed oxidation (TPO), was used in the presence of CO in wet and dry conditions to study the impact of various species on hydrocarbon storage, oxidation, and desorption. Low temperature adsorption experiments were used to quantify hydrocarbon storage capacity, while temperature programmed desorption (TPD) and TPO studies were used to investigate both oxidation and desorption of the various hydrocarbon species. Here, the low temperature adsorption experiments suggest a moderate impact of water on dodecane uptake as dry experiments adsorbed more dodecane overall than those under wet conditions. Additionally, the presence of CO and ethylene also impaired dodecane uptake. TPD studies indicated a coupled relationship between hydrocarbon oxidation light-off and desorption. By varying the composition of the feed, specifically via the inclusion of CO or ethylene, dodecane oxidation light-off was delayed, which actually increased the overall hydrocarbon trap efficiency.

42 ENGINEERING↗
DOE OSTI2018

Elements of Dynamics of a One-Dimensional Trapped Bose–Einstein Condensate Excited by a Time-Dependent Dimple: A Lagrangian Variational Approach

We examine the dynamics of a one-dimensional harmonically trapped Bose–Einstein condensate (BEC), induced by the addition of a dimple trap whose depth oscillates with time. For this purpose, the Lagrangian variational method (LVM) is applied to provide the required analytical equations. The goal is to provide an analytical explanation for the quasiperiodic oscillations of the BEC size at resonance, that is additional to the one given by Adhikari (J Phys B At Mol Opt Phys 36:1109, 2003). It is shown that LVM is able to reproduce instabilities in the dynamics along the same lines outlined by Lellouch et al. (Phys Rev X 7:021015, 2017). Moreover, it is found that at resonance the energy dynamics display ordered oscillations, whereas at off-resonance they tend to be chaotic. Further, by using the Poincare–Lindstedt method to solve the LVM equation of motion, the resulting solution is able to reproduce the quasiperiodic oscillations of the BEC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Direct Analysis of Organic Compounds in Liquid Using a Miniature Photoionization Ion Trap Mass Spectrometer with Pulsed Carrier-Gas Capillary Inlet

A miniature ion trap mass spectrometer with capillary direct sampling and vacuum ultraviolet photoionization source was developed to conduct trace analysis of organic compounds in liquids. Self-aspiration sampling is available where the samples are drawn into the vacuum chamber through a capillary with an extremely low flow rate (less than 1 μL/min), which minimizes sample consumption in each analysis to tens of micrograms. A pulsed gas-assisted inlet was designed and optimized to promote sample transmission in the tube and facilitate the cooling of ions, thereby improving instrument sensitivity. A limit of detection of 2 ppb could be achieved for 2,4-dimethylaniline in a methanol solution. The sampling system described in the present study is specifically suitable for a miniature photoionization ion trap mass spectrometer that can perform rapid and online analysis for liquid samples. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Determination of Collision Cross Sections Using a Fourier Transform Electrostatic Linear Ion Trap Mass Spectrometer

Collision cross sections (CCSs) were determined from the frequency-domain linewidths in a Fourier transform electrostatic linear ion trap. With use of an ultrahigh-vacuum precision leak valve and nitrogen gas, transients were recorded as the background pressure in the mass analyzer chamber was varied between 4× 10{sup -8} and 7 × 10{sup -7} Torr. The energetic hard-sphere ion–neutral collision model, described by Xu and coworkers, was used to relate the recorded image charge to the CCS of the molecule. In lieu of our monoisotopically isolating the mass of interest, the known relative isotopic abundances were programmed into the Lorentzian fitting algorithm such that the linewidth was extracted from a sum of Lorentzians. Although this works only if the isotopic distribution is known a priori, it prevents ion loss, preserves the high signal-to-noise ratio, and minimizes the experimental error on our homebuilt instrument. Six tetraalkylammonium cations were used to correlate the CCS measured in the electrostatic linear ion trap with that measured by drift-tube ion mobility spectrometry, for which there was an excellent correlation (R{sup 2} ≈ 0.9999). Although the absolute CCSs derived with our method differ from those reported, the extracted linear correlation can be used to correct the raw CCS. With use of [angiotensin II]{sup 2+} and reserpine, the corrected CCSs (334.9 ± 2.1 and 250.1 ± 0.5, respectively) were in good agreement with the reported ion mobility spectrometry CCSs (335 and 254.3, respectively). With sufficient signal-to-noise ratio, the CCSs determined are reproducible to within a fraction of a percent, comparable to the uncertainties reported on dedicated ion mobility instruments. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Design and Application of a High-Temperature Linear Ion Trap Reactor

A high-temperature linear ion trap reactor with hexapole design was homemade to study ion–molecule reactions at variable temperatures. The highest temperature for the trapped ions is up to 773 K, which is much higher than those in available reports. The reaction between V{sub 2}O{sub 6}{sup −} cluster anions and CO at different temperatures was investigated to evaluate the performance of this reactor. The apparent activation energy was determined to be 0.10 ± 0.02 eV, which is consistent with the barrier of 0.12 eV calculated by density functional theory. This indicates that the current experimental apparatus is prospective to study ion–molecule reactions at variable temperatures, and more kinetic details can be obtained to have a better understanding of chemical reactions that have overall barriers. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene

Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Stimulated Motion Suppression (STMS): a New Approach to Break the Resolution Barrier for Ion Trap Mass Spectrometry

Ion trap is an excellent platform to perform tandem mass spectrometry (MS/MS), but has an intrinsic drawback in resolving power. Using ion resonant ejection as an example, the resolution degradation can be largely attributed to the broadening of the resonant frequency band (RFB) between ion motion and driving alternative-current (AC). To solve this problem, stimulated motion suppression (STMS) was developed. The key idea of STMS is the use of two suppression alternative-current (SAC) signals, which both have reversed initial phases to the main AC. The SACs can block the unexpected sideband ion resonances (or ejections), therefore playing a key role in sharpening the RFB. The proof-of-concept has been demonstrated through ion trajectory simulations and validated experimentally. STMS provides a new and versatile means for the improvement of the ion trap resolution, which for a long time has reached the bottleneck through conventional methods, e.g., increasing the radio-frequency (RF) voltage and decreasing the mass scan rate. At the end, it is worth noting that the idea of STMS is very general and principally can be applied in any RF device for the purposes of high-resolution mass analysis and ion isolation. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Operation and Performance of a Mass-Selective Cryogenic Linear Ion Trap

We report on the performance of a cryogenic 2D linear ion trap (cryoLIT) that is shown to be mass-selective in the temperature range of 17–295 K. As the cryoLIT is cooled, the ejection voltages during the mass instability scan decrease, which results in an effective mass shift to lower m/z relative to room temperature. This is attributed to a decrease in trap radius caused by thermal contraction. Additionally, the cryoLIT generates reproducible mass spectra from day-to-day, and is capable of performing stored waveform inverse Fourier transform (SWIFT) mass isolation of fragile N{sub 2}-tagged ions for the purpose of background-free infrared dissociation spectroscopy. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Modified Quadrupole Ion Trap Mass Spectrometer for Infrared Ion Spectroscopy: Application to Protonated Thiated Uridines

Modifications to a Paul-type quadrupole ion trap mass spectrometer providing optical access to the trapped ion cloud as well as hardware and software for coupling to a table-top IR optical parametric oscillator laser (OPO) are detailed. Critical experimental parameters for infrared multiple photon dissociation (IRMPD) on this instrument are characterized. IRMPD action spectra, collected in the hydrogen-stretching region with this instrument, complemented by spectra in the IR fingerprint region acquired at the FELIX facility, are employed to characterize the structures of the protonated forms of 2-thiouridine, [s{sup 2}Urd+H]{sup +}, and 4-thiouridine, [s{sup 4}Urd+H]{sup +}. The measured spectra are compared with predicted linear IR spectra calculated at the B3LYP/6-311+G(d,p) level of theory to determine the conformers populated in the experiments. This comparison indicates that thiation at the 2- or 4-positions shifts the protonation preference between the 2,4-H tautomer and 4-protonation in opposite directions versus canonical uridine, which displays a roughly equal preference for the 2,4-H tautomer and O4 protonation. As found for canonical uridine, protonation leads to a mixture of conformers exhibiting C2′-endo and C3′-endo sugar puckering with an anti nucleobase orientation being populated for both 2- and 4-thiated uridine. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

VUV Photodissociation Induced by a Deuterium Lamp in an Ion Trap

Tandem mass spectrometry represents an important analytical tool to unravel molecular structures and to study the gas-phase behavior of organic molecules. Besides commonly used methods like collision-induced dissociation and electron capture or transfer dissociation, new ultraviolet light–based techniques have the potential to synergistically add to the activation methods. Here, we present a new simple, yet robust, experimental design for polychromatic activation of trapped ions using the 115–160 nm output of a commercially available deuterium lamp. The resulting continuous dissociative excitation with photons of a wide energy range from 7.7 to 10.8 eV is studied for a comprehensive set of analyte classes in both positive and negative ion modes. While being simple, affordable, compact, and of low maintenance, the new setup initiates fragmentation of most precursor ions via their known dissociation pathways. Additionally, some new fragmentation patterns were discovered. Especially, electron loss and electron capture reactions with subsequent fragmentations were observed. For oligonucleotides, peptides, carbohydrates, and organic dyes, in comparison to collision-induced dissociation, a significantly wider fragment distribution was obtained, resulting in an information increase. Since the individual photons carry enough energy to post-ionize the nascent fragments, a permanent vacuum ultraviolet light exposure inside the ion trap potentially goes along with a general increase in detection capability. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Comparison of CO 2 trapping in highly heterogeneous reservoirs with Brooks-Corey and van Genuchten type capillary pressure curves

Geological heterogeneities affect the dynamics of carbon dioxide (CO 2 ) plumes in subsurface environments in important ways. Previously, we showed how the dynamics of CO 2 plumes are influenced by the multiscaled sedimentary architecture in deep brine fluvial-type reservoirs. The results confirm that representing small-scale features and the corresponding heterogeneity in saturation functions, along with hysteresis in saturation functions, are all critical to understanding capillary trapping processes. Here, we show that when heterogeneity and hysteresis are represented, the two conventional approaches for defining saturation functions, Brooks-Corey and van Genuchten, represent fundamentally different physical systems. The Brooks-Corey approach represents heterogeneity in entry pressures, and leads to trapping by capillary pinning. The van Genuchten approach represents a network of pores transporting the nonwetting fluid, across rock types, with negligible capillary entry pressure, and leads to capillary retardation. We conclude these differences significantly affect the large-scale characteristics of CO 2 plumes (i.e., their mass, shape, and position).

58 GEOSCIENCES↗
DOE OSTI2014

Collective mode evidence of high-spin bosonization in a trapped one-dimensional atomic Fermi gas with tunable spin

We calculate the frequency of collective modes of a one-dimensional repulsively interacting Fermi gas with high-spin symmetry confined in harmonic traps at zero temperature. This is a system realizable with fermionic alkaline-earth-metal atoms such as {sup 173}Yb, which displays an exact SU(κ) spin symmetry with κ⩾2 and behaves like a spinless interacting Bose gas in the limit of infinite spin components κ→∞, namely high-spin bosonization. We solve the homogeneous equation of state of the high-spin Fermi system by using Bethe ansatz technique and obtain the density distribution in harmonic traps based on local density approximation. The frequency of collective modes is calculated by exactly solving the zero-temperature hydrodynamic equation. In the limit of large number of spin-components, we show that the mode frequency of the system approaches that of a one-dimensional spinless interacting Bose gas, as a result of high-spin bosonization. Our prediction of collective modes is in excellent agreement with a very recent measurement for a Fermi gas of {sup 173}Yb atoms with tunable spin confined in a two-dimensional tight optical lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Classical states of an electric dipole in an external magnetic field: Complete solution for the center of mass and trapped states

We study the classical behavior of an electric dipole in the presence of a uniform magnetic field. Using the Lagrangian formulation, we obtain the equations of motion, whose solutions are represented in terms of Jacobi functions. We also identify two constants of motion, namely, the energy E and a pseudomomentumC{sup →}. We obtain a relation between the constants that allows us to suggest the existence of a type of bound states without turning points, which are called trapped states. These results are consistent with and complementary to previous results. - Highlights: • Bound states without turning points. • Lagrangian Formulation for an electric dipole in a magnetic field. • Motion of the center of mass and trapped states. • Constants of motion: pseudomomentum and energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Fetch-trap Pairs: Exploring definition of carbon storage prospects to increase capacity and flexibility in areas with competing uses

As CCS grows beyond isolated first-mover projects, the question of how to identify potential storage sites (prospects) is key to siting projects amidst the constraints of neighboring storage projects, hydrocarbon fields and other considerations. To date, prospects have been defined either by the extent of a buoyant trap or by the predicted maximum extent of the CO 2 or pressure plume. Both approaches have worked, but they may struggle in places like the Gulf of Mexico where complex geologic structure can invalidate simple assumptions of radial plume spread and buoyant traps are commonly unattractive due to numerous legacy well penetrations. Here, we propose identifying prospective storage sites by fetch area (drainage cell) rather than by buoyant closure alone. Doing so offers 1) greater freedom in siting injectors to avoid surface and subsurface constraints, including legacy wells that tend to cluster on structural high; and 2) a coherent flow regime in which buoyancy drives all injected CO 2 toward a common high. This strategy gives space to dissipate injection pressure and minimize the number of legacy wells needing review. It may also offer 1) better injectivity by bringing synclines and associated channel axes into play; and 2) potentially improved capacity by tapping a larger rock volume and taking advantage of migration losses.

58 GEOSCIENCES↗
DOE OSTI2013

Tritium trapping in silicon carbide in contact with solid breeder under high flux isotope reactor irradiation

The trapping of tritium in silicon carbide (SiC) injected from ceramic breeding materials was examined via tritium measurements using imaging plate (IP) techniques. Monolithic SiC in contact with ternary lithium oxide (lithium titanate and lithium aluminate) as a ceramic breeder was irradiated in the High Flux Isotope Reactor (HFIR) in Oak Ridge, Tennessee, USA. The distribution of photo-stimulated luminescence (PSL) of tritium in SiC was successfully obtained, which separated the contribution of 14C ß-rays to the PSL. The tritium incident from ceramic breeders was retained in the vicinity of the SiC surface even after irradiation at 1073 K over the duration of ~3000 h, while trapping of tritium was not observed in the bulk region. The PSL intensity near the SiC surface in contact with lithium titanate was higher than that obtained with lithium aluminate. The amount of the incident tritium and/or the formation of a Li2SiO3 phase on SiC due to the reaction with lithium aluminate under irradiation likely were responsible for this observation.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Characterization of dynamics and decay in the St. Benedict Paul trap

The St. Benedict experiment includes a linear Paul trap designed to measure the beta-neutrino angular correlation coefficient 𝑎 𝛽ν of mixed superallowed 𝛽-decay transitions between mirror nuclei via coincidence detection of 𝛽-particles and recoiling ions. The emitted 𝛽 particle and daughter ion are detected with plastic scintillators and micro-channel plate detectors, respectively, allowing for accurate measurements of their time-of-flights. From the shape of the coincidence time-of-flight distribution, a value of 𝑎 𝛽ν can be determined. This manuscript presents detailed simulations of the St. Benedict Paul trap, with a focus on ion cloud dynamics and recoiling daughter trajectories.

Linear Paul trap↗
DOE OSTI2018

Trapping of Metal Atoms and Metal Clusters by Chabazite under Severe Redox Stress

The remarkable ability of Al-containing CHA zeolite to trap and stabilize noble single-metal atoms and metal clusters has facilitated the design of sinter-resistant materials for catalytic applications that require severe reaction conditions. At high temperatures in O 2 , volatile MOx species appear to be fixated by the zeolite Al centers to prevent Ostwald-ripening sintering mechanisms, whereas small metal clusters (<100 atoms) are stabilized in H 2 without further aggregation as coalescence by Brownian motion is inhibited because of an encapsulation effect. Evidences of the possibility to trap the metal released from a second adjacent surface (e.g., SiO 2 and Al 2 O 3 ), upon metal migration over micrometer distances, are provided. These properties have opened the possibility to prepare several noble-metal atoms and clusters inside small-pore zeolites, including bimetallic formulation, by simple wetness impregnations or solid-to-solid transformations followed by standard calcination procedures, resulting in improved catalytic performances compared to other nonreducible supports in reactions that subject the catalysts to severe redox stress, such as the water–gas-shift reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Temperature-Dependent Hole Transfer from Photoexcited Quantum Dots to Molecular Species: Evidence for Trap-Mediated Transfer

The effect of temperature on the rate of hole transfer from photoexcited quantum dots (QDs) is investigated by measuring the driving force dependence of the charge transfer rate for different sized QDs across a range of temperatures from 78 to 300 K. Spherical CdSe/CdS core/shell QDs were used with a series of ferrocene-derived molecular hole acceptors with an 800 meV range in electrochemical potential. Time-resolved photoluminescence measurements and photoluminescence quantum yield measurements in an integrating sphere were both performed from 78 to 300 K to obtain temperature-dependent rates for a series of driving forces as dictated by the nature of the molecular acceptor. For both QD sizes studied and all ligands, the Arrhenius plot of hole transfer exhibited an activated (linear) regime at higher temperatures and a temperature-independent regime at low temperatures. The extracted activation energies in the high-temperature regime were consistent across all ligands for a given QD size. This observation is not consistent with direct charge transfer from the QD valence band to the ferrocene acceptor. Instead, a model in which charge transfer is mediated by a shallow and reversible trap more accurately fits the experimental results. Implications for this observed trap-mediated transfer are discussed including as a strategy to more efficiently extract charge from QDs.

cadmium selenide↗