Towards increasing the performance of FTICR-MS with signal detection at frequency multiples: Signal theory and numerical study
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Wu, Qinghao (ORCID:000000031665567X)↗
SEARCH · Engineering Papers
Results for “ion trap”
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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M + (M=Ca, Ba) Cations Bound to Molecular Cavities: A New Strategy for Incorporating Molecular Quantum States into Quantum Information
This project pursued a novel strategy for incorporating multiple qubits per ion into ion-trap based quantum computing (ITQC) involving Ca + and Ba + . By forming molecular complexes of these cations with molecular-scale cages, we hypothesized that molecular energy levels could be incorporated into quantum computing while retaining key properties of the atomic ions intact. We experimented with a variety of molecular cages and found that Na + , K + , Rb + , Ca 2+ , Sr 2+ , and Ba 2+ could be captured and brought into the gas phase efficiently by imbedding them inside [2.2.2]-benzocryptand. IR and UV spectra of these cage complexes are sensitive to the size and charge state of the ion, reporting on the structures and binding properties of the cage complexes. UV photofragmentation of the Ba 2+ -Acetate -1 -BzCrypt complex produces Ba + -BzCrypt, the complex targeted for exploration in the original hypothesis. Follow-on funding is needed to pursue the spectroscopy of this complex as a target for ITQC.
74 ATOMIC AND MOLECULAR PHYSICS↗
The Laser Ablation Ion Funnel: Sampling for in situ Mass Spectrometry on Mars
A considerable investment has been made by NASA and other space agencies to develop instrumentation suitable for in situ analytical investigation of extra terrestrial bodies including various mass spectrometers (time-of-flight, quadrupole ion trap, quadrupole mass filters, etc.). However, the front-end sample handling that is needed to collect and prepare samples for interrogation by such instrumentation remains underdeveloped. Here we describe a novel approach tailored to the exploration of Mars where ions are created in the ambient atmosphere via laser ablation and then efficiently transported into a mass spectrometer for in situ analysis using an electrodynamic ion funnel. This concept would enable elemental and isotopic analysis of geological samples with the analysis of desorbed organic material a possibility as well. Such an instrument would be suitable for inclusion on all potential missions currently being considered such as the Mid-Range Rover, the Astrobiology Field Laboratory, and Mars Sample Return (i.e., as a sample pre-selection triage instrument), among others.
Johnson, Paul V.↗
High-precision Penning trap mass measurements of neutron-rich chlorine isotopes at the 𝑁 = 28 shell closure
Although it is known that the N = 28 spherical shell closure erodes, the strength of the closure with decreasing proton number Z < 20 is an open question in nuclear structure. Here, in this region of interest, high-precision mass measurements of neutron-rich 43-45 Cl isotopes were performed at the Low Energy Beam and Ion Trap (LEBIT) when coupled to the National Superconducting Cyclotron Lab. The resulting mass excesses (MEs) are ME(⁴³Cl) = -24114.4(1.7) keV, ME(⁴⁴Cl) = -20450.8(10.6) keV, and ME(⁴⁵Cl) = -18240.1(3.7) keV, and improve the uncertainty of these masses by up to a factor of ∼40 compared to the previous values reported in the 2020 Atomic Mass Evaluation. Comparison to ab initio calculations using the Valence-Space In-Medium Similarity Renormalization Group (VS-IMSRG) shows good agreement up to and including the closure.
Erington, H. [Michigan State Univ., East Lansing, ↗
Comment on “Microhydration of Biomolecules: Revealing the Native Structures by Cold Ion IR Spectroscopy”
This paper presents a re-examination of the conclusions of a study reported in The Journal of Physical Chemistry Letters (Saparbaev et al., 2021, 12, 907) that compared the structure of microsolvated ions formed by electrospray ionization to those formed in the gas-phase via a previously published cryogenic ion trap approach. We conducted additional experiments that clearly show that most of the observed differences in the IR spectra can be accounted for by considering the different spectroscopic action schemes used to obtain them. In particular, the presence of the D 2 -tag induces shifts in some of the N-H and O-H peaks which need to be carefully considered before comparing spectra. Furthermore, once these spectral effects are taken into account, we show that both clustering approaches yields similar clusters structures for the small GlyH + (H 2 O)n species. Using unimolecular reaction rate theory, we also show that for the small complexes considered here, only the gas-phase equilibrium distribution of conformers should be expected in both experimental approaches. In addition, the barrier heights necessary to kinetically trap high-energy conformers at 298K is explored using a series of model polyalanine chains.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Preliminary results from the heavy ions in space experiment
The Heavy Ions In Space (HIIS) experiment is intended to provide a deep survey of intensely ionizing particles in low earth orbit. Intensely ionizing particles produce single event effects in microelectronic components and are now recognized as the principal cause of spacecraft anomalies. These particles also make an important contribution to radiation doses. Besides the practical applications, HIIS data will be used to study several important scientific questions. By measuring heavy ions that stop in HIIS, the anomalous component of cosmic rays can be studied, evidence can be searched for of heavy ions trapped in the earth's magnetic field and by comparing HISS data with observations from outside the magnetosphere, the mean ionic charge state can be determined of solar energetic particles. HIIS will also record relativistic ultraheavy galactic cosmic rays. Their elemental composition will be measured from tin to uranium. Results are presented on the elemental resolution for stopping heavy ions and relativistic heavy ions.
Adams, J. H., Jr.↗
2023 American Society for Mass Spectrometry (ASMS) 71st Annual Conference on Mass Spectrometry and Allied Topics
Introduction (120 words max) Understanding metal-cluster chemistry occuring at solvent boundaries in the aqueous and organic phases has applications in environments from cellular processes to nuclear fuel reprocessing. Transport of metal ions at the boundaries from aqueous to organic phases involves forming a metal-ligand complex, and wherever the initial metal coordination environment is significantly different from the final one, the metal transitions through a series of transient species in passing from one phase to another. Here an investigation of the role of coordination in the chemistry of the transient species using gas-phase measurements that are free of solvent effects to better understand the binding of complexes of metals with triphenylphosphine chalcogenide ligands, examining metal-ligand homo- and hetero-dimers to better understand transient species. Methods (120 word max) Mass spectrometry and collision induced dissociation (CID) experiments were performed with a Bruker (Billerica, MA, USA) micrOTOF-Q II quadrupole time-of-flight mass spectrometer (QTOF) and Bruker amaZon speed ETD (ion trap). High resolution/high mass accuracy spectra were generated using the QTOF. External calibration was performed with Agilent (Santa Clara, CA, USA) ESI-L Low Concentration tuning mix. Both mass spectrometers were equipped with either the electrospray ionization source or nanospray sources. Metal samples were prepared between 40 – 60 uM of the metal-ligand complex in 25% water and 75% acetonitrile. Metal-ion clusters were isolated and subjected to collision induced dissociation. Density functional theory calculations were performed. Preliminary Data or Plenary Speakers Abstract (300 words max) Metal ion clusters with triphenylphosphine chalcogenide ligands were observed for group I metals with triphenylphosphine chalcogenide samples in the mass spectrum upon electrospray ionization. For each metal ligand complex of interest, the parent ion was isolated and collision induced dissociation fragmentation spectra were acquired. We observed clusters of group I metal with triphenylphosphine oxide, triphenyl phosphine sulfide, and triphenylphosphine selenide, with homodimers and heterodimer formation. In samples where the ligands were mixed, we observed mixed sodium ligand clusters at varying amounts. These mixed ligand clusters were fragmented. Metal clusters of mixed ligand dimers containing triphenylphosphine oxide showed preferential loss of the other ligand, either triphenylphosphine sulfide or triphenyl selenide. In samples with mixed triphenylphosphine sulfide and triphenylphosphine selenium ligands, sodium bound similarly between the ligands, and losses were more evenly split, showing loss ratio upon CID with losses of triphenylphosphine sulfide:triphenylphosphine selenide 43:57 ratio observed on CID. These results suggest that the oxide binds significantly more strongly than either the selenium or sulfur triphenylphosphine ligand, and the sulfur and selenium ligands are more evenly bound. Calculations were performed using density functional theory to calculate likely structures and bond energies between the group I metal and the ligands. Novel Aspect Novel analysis of sodium bound dimers with chalcogenide triphenylphosphine ligands were investigated using mass spectrometry and theoretical calculations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
New Insights into the X-Ray Spectra of Heliumlike and Neonlike Ions
Recent measurements of the K-shell and L-shell x-ray spectra of highly charged helium- like and neonlike ions are presented that were performed on the Livermore electron beam ion traps and the Princeton tokamaks. These measurements provide new insights into collisional and indirect line formation processes, identifications of forbidden lines, and a new plasma line diagnostic of magnetic field strength.
IONS↗
Equatorial heating and hemispheric decoupling effects on inner magnetospheric core plasma evolution
We have extended our previous semikinetic study of early stage plasmasphere refilling with perpendicular ion heating by removing the restriction that the northern and southern boundaries are identical and incorporating a generalized transport description for the electrons. This allows investigation of the effects of electron heating and a more realistic calculation of electric fields produced by ion and electron temperature anisotropies. The combination of perpendicular ion heating and parallel electron heating leads to an equatorial electrostatic potential peak, which tends to shield and decouple ion flows in the northern and southern hemispheres. Unequal ionospheric upflows in the northern and southern hemispheres lead to the development of distinctly asymmetric densities and other bulk parameters. At t = 5 hour after the initiation of refiling with different source densities (N(sub north) = 100 cu/cm, N(sub south) = 50 cu/cm), the maximum potential drops of the northern and southern hemispheres are 0.6 and 1.3 V, respectively. At this time the minimum ion densities are 11 and 7 cu/cm for the northern and southern hemispheres. DE 1 observations of asymmetric density profiles by Olsen may be consistent with these predictions. Termination of particle heating causes the reduction of equatorial potential and allows interhemispheric coupling. When the inflows from the ionospheres are reduced (as may occur after sunset), decreases in plasma density near the ionospheric regions are observed while the heated trapped ion population at the equator persists.
Lin, J.↗
Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1
The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS
Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.
37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
Ionic composition of the earth's radiation belts
Several different ion species have been positively identified in the earth's radiation belts. Besides protons, there are substantial fluxes of helium, carbon and oxygen ions, and there are measurable quantities of even heavier ions. European, American and Soviet space experimenters have reported ion composition measurements over wide ranges of energies: at tens of keV (ring-current energies) and below, and at hundreds of keV and above. There is still a gap in the energy coverage from several tens to several hundreds of keV where little observational data are available. In this review emphasis is placed on the radiation belt ionic structure above 100 keV. Both quiet time conditions and geomagnetic storm periods are considered, and comparison of the available space observations is made with theoretical analysis of geomagnetically trapped ion spatial, energy and charge state distributions.
Spjeldvik, W. N.↗
Quadrupole Ion Mass Spectrometer for Masses of 2 to 50 Da
A customized quadrupole ion-trap mass spectrometer (QITMS) has been built to satisfy a need for a compact, rugged instrument for measuring small concentrations of hydrogen, helium, oxygen, and argon in a nitrogen atmosphere. This QITMS can also be used to perform quantitative analyses of other gases within its molecular-mass range, which is 2 to 50 daltons (Da). (More precisely, it can be used to perform quantitative analysis of gases that, when ionized, are characterized by m/Z ratios between 2 and 50, where m is the mass of an ion in daltons and Z is the number of fundamental electric charges on the ion.
Helms, William↗
Magnetospheric space plasma investigations
Topics and investigations covering this period of this semiannual report period (August 1994 - January 1995) are as follows: (1) Generalized SemiKinetic (GSK) modeling of the synergistic interaction of transverse heating of ionospheric ions and magnetospheric plasma-driven electric potentials on the auroral plasma transport. Also, presentations of GSK modeling of auroral electron precipitation effects on ionospheric plasma outflows, of ExB effects on such outflow, and on warm plasma thermalization and other effects during refilling with pre-existing warm plasmas; (2) Referees' reports received on the statistical study of the latitudinal distributions of core plasmas along the L = 4.6 field line using DE-1/RIMS data. Other work is concerned in the same field, field-aligned flows and trapped ion distributions; and (3) A short study has been carried out on heating processes in low density flux tubes in the outer plasmasphere. The purpose was to determine whether the high ion temperatures observed in these flux tubes were due to heat sources operating through the thermal electrons or directly to the ions. Other investigations center along the same area of plasmasphere-ionosphere coupling. The empirical techniques and model, the listing of hardware calibrated, and/or tested, and a description of notable meetings attended is included in this report, along with a list of all present publication in submission or accepted and those reference papers that have resulted from this work thus far.
Comfort, Richard H.↗
Evidence for a Trapped Radical (OH) on Ariel, Oberon, and Titania from Hubble Space Telescope Ultraviolet Spectra
The moons Ariel, Titania, and Oberon have orbits lying within the magnetosphere of Uranus, exposing them to particle irradiation from trapped Ions. This Is similar to the situation experienced by the jovian moons Europa, Ganymede, and Callisto, as well as the saturnian satellites Enceladus, Tethys, Dione, and Rhea. Identification of SO2 on Europa, Ganymede and Callisto, and O3 on Ganymede, Rhea, and Dione has supported suggestions that chemical modifications occur on icy bodies due to ion bombardment associated with the particles entrained within the magnetospheric fields of Jupiter and Saturn. Similar to the Jovian and saturnian satellites mentioned above, water ice is a major component on the larger uranian satellites", thus one might anticipate chemical modification to he an important process in the uranian system. Laboratory studies or the interaction of ultraviolet (uv) and charged-particle radiation with water ice show that in addition to molecular species, a variety of radicals are also produced. We report here evidence for an uv absorption feature in the spectra of Ariel, Titania, and Oberon that we identify as due, in part, to OH; providing the first evidence of a radical produced and trapped on an icy moon within our solar system.
Roush, Ted L.↗
Doppler Sideband Spectra for Ions in a Linear Trap
We describe a spectroscopic measurement of the temperature and linear density of HG+ ions held in a linear ion trap (LIT). The inferred temperature and number result from analysis of sidebands on the 40.5 GHz resonance line.
trap axis microwave sidebands ion cloud cloud temp↗
Overview of Quantum Sensing Materials and Techniques for Energy Sector Applications
The energy sector has become increasingly dependent upon highly sensitive sensing devices for a wide range of applications. Variables such as temperature, pH, electromagnetic fields, ions, and pressure must be measured with high precision, often in harsh conditions (e.g. highly corrosive environments due to high temperature, pressure and humidity). These sensors are deployed in infrastructure such as transformers, pipelines, mines, nuclear power plants, and other areas to ensure safe operating conditions and uninterrupted, optimized service. Moreover, new opportunities for sensors have emerged due to the expansion of smart grids/meters, driverless vehicles, and the discovery of new oil, gas, and critical mineral deposits. The continued maturation of quantum sensing technologies offers exciting opportunities for quantum-enhanced measurements within the energy sector that may provide significant improvements in sensitivity beyond the classical limit. Here, an overview of established and emerging quantum materials for sensing applications will be provided, from trapped ions to color centers in diamond and silicon carbide. Associated quantum sensing methods for these materials will be discussed, with an emphasis on platforms that are nearing commercial viability. Specific application opportunities within the energy sector for quantum sensors will then be analyzed, including oil/gas discovery, greenhouse gas emission monitoring, pH and ion sensing, current measurement in electric vehicle batteries, and quantum-enhanced spectroscopy. Remaining barriers, such as quantum sensor platform miniaturization and ruggedization, will also be analyzed. A specific project at the National Energy Technology Laboratory involving the functionalization of qubits using metal-organic frameworks for enhanced quantum sensing will also be highlighted. Here, nitrogen vacancy centers (NV) in nanodiamonds, a commercially available qubit with long coherence times and utilizable quantum properties at room temperature, are encapsulated in a controlled way using the metal-organic framework ZIF-8. The ZIF-8 provides a well-defined, porous scaffold that can be controlled to promote the selective uptake of specific target analytes, such as gas molecules or ions. The quantum sensing performance of this composite material is either preserved or enhanced following ZIF-8 encapsulation; the optically detected magnetic resonance response of the NV nanodiamonds with and without the ZIF-8 coating are identical, while the ZIF-8 coating increases the longitudinal spin relaxation lifetime (T1) of the NV centers, an important parameter for spin relaxometry-based quantum sensing experiments. Taken together, these results demonstrate the importance of qubit functionalization as a crucial step for rationally designing high performance quantum sensors.
Crawford, Scott↗
Local oscillator induced degradation of medium-term stability in passive atomic frequency standards
As the performance of passive atomic frequency standards improves, a new limitation is encountered due to frequency fluctuations in an ancillary local oscillator (L.O.). The effect is due to time variation in the gain of the feedback which compensates L.O. frequency fluctuations. The high performance promised by new microwave and optical trapped ion standards may be severely compromised by this effect. Researchers present an analysis of this performance limitation for the case of sequentially interrogated standards. The time dependence of the sensitivity of the interrogation process to L.O. frequency fluctuations is evaluated for single-pulse and double-pulse Ramsey RF interrogation and for amplitude modulated pulses. The effect of these various time dependencies on performance of the standard is calculated for an L.O. with frequency fluctuations showing a typical 1/f spectral density. A limiting 1/sq. root gamma dependent deviation of frequency fluctuations is calculated as a function of pulse lengths, dead time, and pulse overlap. Researchers also present conceptual and hardware-oriented solutions to this problem which achieve a much more nearly constant sensitivity to L.O. fluctuations. Solutions involve use of double-pulse interrogation; alternate interrogation of multiple traps so that the dead time of one trap can be covered by operation of the other; and the use of double-pulse interrogation for two traps, so that during the time of the RF pulses, the increasing sensitivity of one trap tends to compensate for the decreasing sensitivity of the other. A solution making use of amplified-modulated pulses is also presented which shows nominally zero time variation.
Dick, G. John↗