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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
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

Increasing the Upper Mass/Charge Limit of a Quadrupole Ion Trap for Ion/Ion Reaction Product Analysis via Waveform Switching

Quadrupole ion traps (QITs) are versatile platforms for performing experiments with gas-phase ions due to their abilities to store ions of both polarities and to conduct MS{sup n} experiments. The QIT is particularly useful as a reaction cell for ion/ion reactions. In the case of an ion/ion reaction experiment in a QIT, multiply charged reactant ions may initially be of relatively low m/z (e.g., m/z < 1000) whereas the product ions can be one or more orders of magnitude higher in m/z (e.g., m/z > 100,000). Several factors can limit the m/z range over which an ion/ion reaction experiment can be conducted. These include (1) the efficiency of the detector, (2) the m/z range over which oppositely charged ions can be mutually stored, and (3) the m/z range over which ions can be mass selectively ejected into an external detector. High-frequency waveforms provide larger m/z trapping ranges for mutual storage of oppositely charged ions whereas low-frequency waveforms provide better trapping for very high m/z product ions. Presented here is a method that switches from a high-frequency sine wave prior to and during an ion/ion reaction to a low-frequency square wave to eject low m/z reagent ions and improves confinement of the product ions before mass-selective ejection by scanning the frequency of the square wave. This approach addresses the third issue, which is the primary limiting factor with QITs operated at high RF (e.g., > 900 MHz). .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Squeezed coherent states of motion for ions confined in quadrupole and octupole ion traps

Quasiclassical dynamics of trapped ions is characterized by applying the time dependent variational principle (TDVP) on coherent state orbits, in case of quadrupole and octupole combined (Paul and Penning) or radiofrequency (RF) traps. A dequantization algorithm is proposed, by which the classical Hamilton (energy) function associated to the system results as the expectation value of the quantum Hamiltonian on squeezed coherent states. We develop such method and particularize the quantum Hamiltonian for both combined and RF nonlinear traps, that exhibit axial symmetry. We also build the classical Hamiltonian functions for the particular traps we considered, and find the classical equations of motion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Off-line commissioning of the St. Benedict radiofrequency quadrupole cooler-buncher

The St. Benedict ion trapping system, which aims to measure the β - v angular correlation parameter in superallowed-mixed mirror transitions, is under construction at the University of Notre Dame. These measurements will provide much-needed data to improve the accuracy of the V ud element of the CKM matrix. One of the major components of this system is the radio frequency quadrupole cooler-buncher, which is necessary to create low-emittance ion bunches for injection into the measurement Paul trap. The off-line commissioning of the cooler-buncher, using a potassium ion source, determined that the device could produce cooled ion bunches characterized by a 50-ns full-width-half-maximum time width at its exit. The commissioning results also determined the trapping efficiency to be 93(1)% and the trapping half-life to be 20.0(5) s.

Paul trap↗
DOE OSTI2019

Correcting nonlinearity and mass-bias in measurements by ICP quadrupole mass spectrometry

A two-parameter modeling formula is proposed for quadrupole ICP-MS (ICP-QMS) data, which corrects for nonlinearity with a “dead-time” function and makes subsequent weighted mass-bias corrections to normalize isotope ratio data to pertinent isotopic reference materials. The methodology improves the short-term and long-term precision as well as accuracy of the measurements. Applying the model to isotopes spanning a wide mass range revealed that values for the parameters describing nonlinearity and mass bias do not conform to expectations based on conventional interpretation. Within a single analysis run for a specific element, nonlinearity and mass-bias corrections can be evaluated to very tight tolerances and the model fits the data to within a few parts per thousand. However, in a different run or with a different element, the values of the parameters might change. A comprehensive strategy for conducting measurements of isotope ratios or trace-element concentrations is described, which takes advantage of the model’s strengths and accommodates the observed run-to-run variations. in conclusion, supporting data is presented to demonstrate improved precision and accuracy with the widely available ICP-QMS system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Rapid and automated separation of uranium ore concentrates for trace element analysis by inductively coupled plasma – optical emission spectroscopy/triple quadrupole mass spectrometry

The present study documents an automated approach to performing elemental analysis on a large group uranium ore concentrate (UOC) samples. In this work, 17 UOC samples, 2 quality control samples, and 26 process blanks were purified sequentially through a single 500 μL Uranium and TEtra Valent Actinides (UTEVA®) column. For each sample, the trace elemental impurities were separated from its dissolved uranium matrix on the UTEVA column and collected for analysis by inductively coupled plasma – optical emission spectroscopy / triple quadrupole mass spectrometry (ICP-OES/TQMS). The UTEVA column was subsequently regenerated prior to separation of the following sample. The column was efficiently regenerated, for each UOC, even after processing ~50 mg of uranium, cumulatively. The validity of the method was established by determining the trace impurities of two quality control uranium reference samples (CRM 124–1 and CUP-2). The current trace element measurements from the 17 UOC samples were compared to previously reported values from an interlaboratory comparison exercise, when available. The methodology employed here produces trace elemental analysis with excellent correlation to the previously reported data for many of the elements / samples, particularly when viewed through the context of existing geochemical comparisons tools (e.g. chondrite normalized variation plots).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Short-term toxicity assessments of an antibiotic metabolite in Wistar rats and its metabonomics analysis by ultra-high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry

4-Epi-oxytetracycline (4-EOTC), one of main oxytetracycline (OTC) metabolites, can be commonly detected in food and environment. The toxicity and effects of OTC on animals have been well characterized; however, its metabolites have never been studied systemically. This study aims to investigate 15-day oral dose toxicity and urine metabonomics changes of 4-EOTC after repeated administration in Wistar rats at daily doses of 0.5, 5.0 and 50.0 mg/kg bw (bodyweight). Hematology and clinical chemistry parameters, including white blood cell count, red blood cell count, total protein, globulin and albumin/globulin, were obviously altered in rats of 5.0 and 50.0 mg/kg bw. Histopathology changes of kidney and liver tissues were also observed in high-dose groups. Urinary metabolites from all groups were analyzed using ultra-high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS). Seventeen metabolites contributing to the clusters were identified as potential biomarkers from multivariate analysis, including aminoadipic acid, 6-phosphogluconate, sebacic acid, pipecolic acid, etc. The significant changes of these biomarkers demonstrated metabonomic variations in treated rats, especially lysine and purine metabolism. For the first time in this paper, we combined the results of toxicity and metabonomics induced by 4-EOTC for the serious reconsideration of the safety and potential risks of antibiotics and its degradation metabolites. - Highlights: • 4-Epioxytetracycline (4-EOTC) induced damages in liver and kidney. • Metabonomics changes especially amino acid and purine metabolism were observed. • Security of OTC metabolite 4-EOTC should be taken into serious reconsideration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal–Ligand Covalency in Actinide Complexes: 35 Cl in Cs 2 UO 2 Cl 4

We report a study of the temperature dependence of 35 Cl nuclear quadrupole resonance (NQR) transition energies and spin–lattice relaxation times (T 1 ) for 235 U-depleted dicesium uranyl tetrachloride (Cs 2 UO 2 Cl 4 ) aimed at elucidating electronic interactions between the uranium center and atoms in the equatorial plane of the UO 2 2+ ion. The transition frequency decreases slowly with temperature below 75 K and with a more rapid linear dependence above this temperature. The spin–lattice relaxation time becomes shorter with temperature, and as temperatures increase, the T 1 decrease becomes nearly quadratic. The observed trends are reproduced by a model that assumes phonon-induced fluctuations of the electric field gradient tensor and partial electron delocalization from Cl to U. The fit of the theoretical model to experimental data allows a Debye temperature of 96 K to be estimated. Finally, the generalization of this approach to investigations of covalency in actinide–ligand bonding is examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Airfoil sampling of a pulsed Laval beam with tunable vacuum ultraviolet (VUV) synchrotron ionization quadrupole mass spectrometry: Application to low--temperature kinetics and product detection

A new pulsed Laval nozzle apparatus with vacuum ultraviolet (VUV) synchrotron photoionization quadrupole mass spectrometry is constructed to study low-temperature radicalneutralchemical reactions of importance for modeling the atmosphere of Titan and the outer planets. A design for the sampling geometry of a pulsed Laval nozzle expansion has beendeveloped that operates successfully for the determination of rate coefficients by time-resolved mass spectrometry. The new concept employs airfoil sampling of the collimated expansion withexcellent sampling throughput. Time-resolved profiles of the high Mach number gas flow obtained by photoionization signals show that perturbation of the collimated expansion by theairfoil is negligible. The reaction of C2H with C2H2 is studied at 70 K as a proof-of-principle result for both low-temperature rate coefficient measurements and product identification basedon the photoionization spectrum of the reaction product versus VUV photon energy. This approach can be used to provide new insights into reaction mechanisms occurring at kinetic ratesclose to the collision-determined limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Linear trap with three orthogonal quadrupole fields for dust charging experiments

Investigations of charging processes on a single dust grain under controlled conditions in laboratory experiments are the unique way to understand the behavior of dust grains in complex plasma (in space, in laboratory, or in technological applications). An electrodynamic trap is often utilized for both holding a single grain and continuously measuring its charge-to-mass ratio. We propose a modified design of the linear quadrupole trap with the electrodes split into two parts; each of them being supplied by a designated source. The paper presents basic calculations and the results of the trap prototype tests. These tests have confirmed our expectations and have shown that the suggested solution is fully applicable for the dust charging experiments. The uncertainty of determination of the dust grain charge does not exceed 10{sup -3}. The main advantages of the suggested design in comparison with other traps used for dust investigations can be summarized as: The trap (i) is more opened, thus it is suitable for a simultaneous application of the ion and electron beams and UV source; (ii) facilitates investigations of dust grains in a broader range of parameters; and (iii) allows the grain to move along the axis in a controlled way.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Electron cyclotron resonance near the axis of a quadrupole linear trap

The quasi-longitudinal propagation of an extraordinary electromagnetic wave in the vicinity of the electron cyclotron resonance layer in an open linear trap with a quadrupole magnetic field is studied analytically, taking into account the inhomogeneity of the magnetic field in a paraxial approximation. The ray trajectories are derived from a simplified dispersion equation, that is, nonetheless able to accurately describe the transition from finite to zero perpendicular refractive index. A criterion for an on-axis resonance point to be an attractor for the ray trajectories is formulated, which generalizes a similar criterion for axisymmetric linear traps derived in a recent paper [D. S. Bagulov and I. A. Kotelnikov, Phys. Plasmas 19, 082502 (2012)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules

Nuclear magneto-optic effects could make important contributions to novel, high-sensitivity, and high-resolution spectroscopic and imaging methods that provide nuclear site-specific structural and dynamic information on molecular and materials systems. Here we present a first-principles electronic structure formulation of nuclear quadrupole moment-induced Cotton-Mouton effect in terms of response theory, as well as ab initio and density-functional theory calculations of this phenomenon for a series of molecular liquids: H{sub 2}O, CH{sub 3}NO{sub 2}, CH{sub 3}CH{sub 2}OH, C{sub 6}H{sub 6}, C{sub 6}H{sub 12} (cyclohexane), HI, XeF{sub 2}, WF{sub 5}Cl, and Pt(C{sub 2}dtp){sub 2}. The roles of basis-set convergence, electron correlation, and relativistic effects are discussed. The estimated order of magnitude of the overall ellipticities induced to linearly polarized light is 10{sup −3}–10{sup −7} rad/(M cm) for fully spin polarized nuclei. The cases with the largest presently obtained ellipticities should be detectable with modern instrumentation in the Voigt magneto-optic setup, particularly for the heavy nuclei.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The direct injection of intense ion beams from a high field electron cyclotron resonance ion source into a radio frequency quadrupole

The ion current achievable from high intensity ECR sources for highly charged ions is limited by the high space charge. This makes classical extraction systems for the transport and subsequent matching to a radio frequency quadrupole (RFQ) accelerator less efficient. The direct plasma injection (DPI) method developed originally for the laser ion source avoids these problems and uses the combined focusing of the gap between the ion source and the RFQ vanes (or rods) and the focusing of the rf fields from the RFQ penetrating into this gap. For high performance ECR sources that use superconducting solenoids, the stray magnetic field of the source in addition to the DPI scheme provides focusing against the space charge blow-up of the beam. A combined extraction/matching system has been designed for a high performance ECR ion source injecting into an RFQ, allowing a total beam current of 10 mA from the ion source for the production of highly charged {sup 238}U{sup 40+} (1.33 mA) to be injected at an ion source voltage of 60 kV. In this design, the features of IGUN have been used to take into account the rf-focusing of an RFQ channel (without modulation), the electrostatic field between ion source extraction and the RFQ vanes, the magnetic stray field of the ECR superconducting solenoid, and the defocusing space charge of an ion beam. The stray magnetic field is shown to be critical in the case of a matched beam.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Simulation of direct plasma injection for laser ion beam acceleration with a radio frequency quadrupole

The direct plasma injection scheme (DPIS) has been being studied at Institute of Modern Physics since several years ago. A C{sup 6+} beam with peak current of 13 mA, energy of 593 keV/u has been successfully achieved after acceleration with DPIS method. To understand the process of DPIS, some simulations have been done as follows. First, with the total current intensity and the relative yields of different charge states for carbon ions measured at the different distance from the target, the absolute current intensities and time-dependences for different charge states are scaled to the exit of the laser ion source in the DPIS. Then with these derived values as the input parameters, the extraction of carbon beam from the laser ion source to the radio frequency quadrupole with DPIS is simulated, which is well agreed with the experiment results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Beam emittance measurements and simulations of injector line for radio frequency quadrupole

A 400 keV deuteron (D{sup +}) radio frequency quadrupole (RFQ) accelerator has been designed, built, and commissioned at the Bhabha Atomic Research Centre, India. A beam line has been developed for injecting deuterons into the 400 keV RFQ. This comprises of a RF plasma ion source and a low energy beam transport (LEBT) system, consisting of two solenoid magnets and two steerer magnets. The ion source is characterized in terms of transverse beam emittance. A slit-wire scanner based emittance measurement setup has been developed for the transverse emittance measurements of H{sup +} and D{sup +} beams. The measured emittance values are found to be well within the acceptance value for the RFQ. These measured emittance parameters are used to optimize the solenoid fields in LEBT to match the beam from the ion source to RFQ. TRACEWIN simulation code is used for the beam transport simulations. The simulations show 99% transmission of D{sup +} beam through the RFQ, while 95% transmission has been measured experimentally.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

The position of deuterium in HOD—NNO as determined by structural and nuclear quadrupole coupling constants

Rotational spectra of the weakly bound H{sub 2}O—N{sub 2}O complex and its HOD—N{sub 2}O isotopologue in a supersonic jet are reported. Rotational constants of the singly substituted deuterium in water and each singly substituted nitrogen-15 are presented. Combinations of isotopic data and high level ab initio calculations place the water in a similar position to those of the isoelectronic H{sub 2}O—CO{sub 2} complex, with a slight tilt of the OH towards the NNO axis. The deuterium nuclear quadrupole coupling constant places the deuterium on the O—H axis quasi-parallel to the NNO axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Rotating effects on the Landau quantization for an atom with a magnetic quadrupole moment

Based on the single particle approximation [Dmitriev et al., Phys. Rev. C 50, 2358 (1994) and C.-C. Chen, Phys. Rev. A 51, 2611 (1995)], the Landau quantization associated with an atom with a magnetic quadrupole moment is introduced, and then, rotating effects on this analogue of the Landau quantization is investigated. It is shown that rotating effects can modify the cyclotron frequency and breaks the degeneracy of the analogue of the Landau levels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Demonstration of waferscale voltage amplifier and electrostatic quadrupole focusing array for compact linear accelerators

Compact linear accelerators, with beam energies in the kiloelectron volt to megaelectron volt range, have applications in medicine, neutron/X-ray generation, surface modifications, etc. The size, weight, and power of existing accelerators preclude them from mass availability in portable formats. This paper presents a specific implementation of an ion accelerator architecture based on planar wafers with accelerating and focusing sections. Our low cost approach allows the control of the final ion beam energy with potential applications, for example, for accelerator-based ion implantation. In this paper, we demonstrate two important waferscale modules required to build a linear particle accelerator; these include (1) on-wafer voltage amplification for beam acceleration using Inductor-Capacitor (LC) resonators and (2) waferscale electrostatic quadrupole arrays (ESQA) to refocus the ion beams during transport. On-board LC resonators were developed using Printed Circuit Board fabrication processes to implement an LC element resonant at ~ 16.6 MHz with a quality factor of 25. An energy gain of ~ 250 eV was observed using a two wafer acceleration unit with an argon ion beam with 6.5 keV initial energy. A 3 × 3 ESQA was fabricated on a glass wafer with metal electrodes formed by depositing copper metal around the beam apertures. The ESQA was used to focus and defocus an argon ion beam, demonstrating a field gradient of ~ 500 V over a gap of ~ 250 μm.

43 PARTICLE ACCELERATORS↗