Ion Trajectory Calculations Research Articles

Dependence of Lunar Pickup Ion Flux on Source Location: ARTEMIS Observations

The Moon is enveloped in an exosphere, which is comprised of a variety of neutral atoms and molecules. Once exospheric neutrals are ionized by photons, protons, or electrons from the Sun, the resulting ions are accelerated by the electromagnetic fields of their surroundings and can thereby travel away from their source locations. These ions are the so-called pickup ions and are frequently observed by the two Acceleration, Reconnection, Turbulence, and Electrodynamics of Moon’s Interaction with the Sun (ARTEMIS) spacecraft. In this study, we identify 115 events from an 11 yr period of ARTEMIS observations, which contain a total of 11,987 samples for our statistics. By using analytical ion trajectory calculations, we trace the source location of each pickup ion observation. Most pickup ion trajectories originate near the subsolar point, consistent with the efficiency of sputtering. We find that the flux of pickup ions strongly anticorrelates with the source altitude, providing indirect evidence of decreasing exospheric ion flux with increasing altitude. We also find that the flux of pickup ions does not show a significant relationship with the crustal magnetic field intensity. This implies that a depression of sputtering efficiency or the trapping of near-surface freshly born ions by a crustal magnetic anomaly may not reduce the subsequent pickup ion flux as effectively as expected. In summary, the present paper provides a statistical view of lunar pickup ion fluxes in association with the altitude, local time, and local crustal magnetic field of their source locations.

Modeling experimental low energy ion scattering multi-angle maps with molecular dynamics FAN

Multi-angle maps obtained with low energy ion scattering (LEIS) are not only a convenient way to visualize the atomic-level surface structure of single crystals, but also provide a comprehensive data set that is useful for quantitative fitting with models. However, modeling these maps is often difficult due to the complexity of the scattering process, as well as the number of simulations needed to accurately reproduce a single experimental map. For example, traditional molecular dynamics (MD) and binary collision approximation (BCA) simulations typically require on the order of one billion simulated ion trajectories to obtain sufficient statistics. This problem is exacerbated when modeling impact-collision ion scattering spectroscopy (ICISS) maps, as backscattering cross sections are much smaller than forward-scattering cross sections. A workaround to this problem was given by Neihus and Spitzl in the form of FAN (Niehus and Spitzl, 1991), a simulation that approximates the angular dependence of the backscattering signal by only simulating ion trajectories that reach and emanate from lattice atoms, using a BCA code. This greatly reduces the number of trajectories that must be calculated, though it can oversimplify some of the more complex collision sequences. In this work, we develop a fully three-dimensional FAN code that uses MD to simulate trajectories rather than the BCA. Our approach exploits the improved speed of FAN, while retaining the more accurate ion trajectory calculations of MD. We apply the MD-FAN simulation to model LEIS measurements on two surfaces. First, we benchmark our MD-FAN simulation in a comparison to a BCA simulation for 3 keV He+ incident on W(111) that has been previously reported in Wong et al. (2020). The MD-FAN map had stronger agreement with the experimental ICISS measurements than did the BCA map, despite containing nearly 100-fold fewer ion trajectories. Second, to obtain experimental data sets for a more complex surface, we perform experimental ICISS measurements using a 3 keV He+ beam on a magnetite single crystal, Fe3O4(001) to generate a multi-angle map. The simulated MD-FAN map for the Fe3O4(001) surface once again agreed well with the experimental map, allowing for quantitative comparisons. The MD-FAN simulation also provided insight into the scattering processes, revealing that some of the observed pattern arises from 3 keV He+ that have backscattered into the detector from Fe atoms more than 2 nm below the surface.

Quantification of area-selective deposition on nanometer-scale patterns using Rutherford backscattering spectrometry

We present a site-specific elemental analysis of nano-scale patterns whereby the data acquisition is based on Rutherford backscattering spectrometry (RBS). The analysis builds on probing a large ensemble of identical nanostructures. This ensures that a very good limit of detection can be achieved. In addition, the analysis exploits the energy loss effects of the backscattered ions within the nanostructures to distinguish signals coming from different locations of the nanostructures. The spectrum deconvolution is based on ion-trajectory calculations. With this approach, we analyse the Ru area-selective deposition on SiO2-TiN line-space patterns with a linewidth of 35 nm and a pitch of 90 nm. We quantify the selectivity and the Ru local areal density on the top versus on the sidewall of the SiO2 lines. The sensitivity to probe ruthenium deposited on the various surfaces is as low as 1013 atoms/cm2. The analysis is quantitative, traceable, and highly accurate thanks to the intrinsic capabilities of RBS.

Material-dependent submicrometer particle trapping in capacitively-coupled plasma sheaths in an intermediate collision regime

Understanding submicrometer particle behavior in non-thermal capacitively coupled plasmas (CCPs) is important in the application of CCP reactors in thin-film vapor deposition; nucleated and resuspended particles can deposit on thin films, forming defects. Prior studies of supermicrometer particle behavior in CCP reactors have revealed that particles are trapped in the pre-sheath or sheath regions near electrodes, but have examined in detail neither the trapping of submicrometer particles, nor the influence of particle material properties on trapping. Using laser light scattering (LLS), we examined trapping of submicrometer metal oxide particles (radii in the 211 nm–565?nm range) of 6 distinct material compositions in the pre-sheath/sheath region of a CCP reactor operated at pressures in the 0.5–2.0 Torr range. We specifically focus on trapping near the upper electrode of a horizontally-oriented reactor. In this instance, trapping is brought about by a balance between electrostatic forces and gravitational forces driving particles away from the electrode, with ion drag forces driving particles toward the electrode. LLS measurements reveal that submicrometer particles are trapped near the upper electrode for all particle sizes, types, and operating pressures, with the trapping location at an increased distance away from the electrode with decreased CCP reactor pressure. Interestingly, we find the trapping location shifts slightly farther from the top electrode with increasing material dielectric constant. This suggests that the ion drag force is influenced by particle material properties, though in an unclarified manner. Measured trapping locations are also compared to model predictions where particle charge levels and the ion drag force are calculated using expressions based on ion trajectory calculations in a plasma sheath accounting for ion–neutral collisions. Predicted ion densities required for trapping are a factor of 6–16 higher than calculated at the observed particle trapping locations when applying a dissipative ion–particle encounter model, with more substantial disagreement found when considering a non-dissipative encounter model. In total, our results confirm that submicrometer particle trapping occurs at the upper electrode of CCP reactors, which must be facilitated by a balance largely between electrostatic and gravitational forces opposed by ion drag forces, but suggest future studies will be required to understand how particle material properties affect forces on particles on the plasma volume boundary, and how the ion drag force is sufficiently high to facilitate trapping.

Engineering and physical fundamentals for the plasma processing technology of MNUP and MOF spent nuclear fuel of fast neutron reactors

One of the urgent tasks of the nuclear power industry today is reprocessing of spent nuclear fuel (SNF) and radioactive waste (RW), which is necessary to switch to a closed fuel cycle in order to use the reactor fuel resources to more extent by separating minor actinides for reuse of refabricated fuel. Another equally important driver for the creation and implementation of such technology is the environmental requirements aimed at reducing the disposal of radioactive waste and the scope of high-level waste transportation. It should be noted that any civil technology for SNF reprocessing must meet the requirement of non- proliferation of nuclear weapons, i.e. is obliged to prevent the release of plutonium, including by changing the operating modes of the equipment. There are promising hydrometallurgical and pyrochemical technologies developed at present day, as well as plasma processing methods. This report presents the engineering and physical fundamentals of plasma separation of SNF and RW. The potential advantages of plasma technologies for SNF or RW processing include a small amount of additional waste, the ability to adapt to different types of SNF and RW, and a possibility of implementing the technology into existing and designed material processing cycles and varying the processing scale from on-site to plant-size ones within large facilities. An important feature of plasma methods, i.e. insufficient selectivity for the separation of minor actinides from each other, shall also be mentioned. It is precisely such “crude” approach that ensures acceptable civilian processing technology, which satisfies the conditions for non-proliferation of nuclear weapons. The paper proposes an approach aimed to use the accelerating potential to overcome the energy and angular distribution of plasma ions at the entrance to the separation area and a potential well for the spatial separation of ions of different masses. It considers the physical principles of the plasma separation method and its main stages. There are provided experimental results achieved so far at a pilot facility for testing the plasma separation method. The results of calculations of ion trajectories and energy cost estimates are shown, demonstrating the prospects of the plasma method for process application. The process flow diagram of plasma processing and the steps to be taken to develop the technology are also discussed.

Laser ionization ion mobility spectrometric interrogation of acoustically levitated droplets.

Acoustically levitated droplets have been suggested as compartmentalized, yet wall-less microreactors for high-throughput reaction optimization purposes. The absence of walls is envisioned to simplify up-scaling of the optimized reaction conditions found in the microliter volumes. A consequent pursuance of high-throughput chemistry calls for a fast, robust and sensitive analysis suited for online interrogation. For reaction optimization, targeted analysis with relatively low sensitivity suffices, while a fast, robust and automated sampling is paramount. To follow this approach, in this contribution, a direct coupling of levitated droplets to a homebuilt ion mobility spectrometer (IMS) is presented. The sampling, transfer to the gas phase, as well as the ionization are all performed by a single exposure of the sampling volume to the resonant output of a mid-IR laser. Once formed, the nascent spatially and temporally evolving analyte ion cloud needs to be guided out of the acoustically confined trap into the inlet of the ion mobility spectrometer. Since the IMS is operated at ambient pressure, no fluid dynamic along a pressure gradient can be employed. Instead, the transfer is achieved by the electrostatic potential gradient inside a dual ring electrode ion optics, guiding the analyte ion cloud into the first stage of the IMS linear drift tube accelerator. The design of the appropriate atmospheric pressure ion optics is based on the original vacuum ion optics design of Wiley and McLaren. The obtained experimental results nicely coincide with ion trajectory calculations based on a collisional model. Graphical Abstract.

Quadrupole mass filter operation with dipole direct current and quadrupole radiofrequency excitation.

For mass analysis, a quadrupole mass filter (QMF) usually operates at the upper tip of the first stability region. We introduce a new mode of QMF operation with dipole direct current (dc) and with auxiliary quadrupole excitation. Before experimental investigation of this mode, we have carried out numerical simulations of this process. Based on the analytical description of the equations of ion motion and mapping of stability islands, ion trajectory calculations are used to calculate peak shapes or mass filter transmission contours. Ions are given Gaussian distributions of initial positions in x and y, and thermal initial velocity distributions. The effects of the dipole dc in the y direction and auxiliary quadrupole excitation in the x and y directions are modeled. We find that, with dipole dc excitation, the working area of the first stability region decreases and a new y stability boundary follows a βy line. This allows control of the resolution with the removal of the low-mass tail of a peak thereby improving the isotopic abundance sensitivity by about two orders of magnitude. The operation of a QMF with high resolution (about 5000) and high transmission (20-25%) and with a relatively short sorting time of ions n = 150 radiofrequency (rf) cycles based on the use of dipole dc and quadrupole excitation is shown. A new mode of QMF operation with dipole direct current (dc) and with an auxiliary quadrupole is discussed. Using dc excitation allows control of the resolution with the removal of the low-mass tail of a peak. The method of operation of a quadrupole mass filter with high resolution (about 5000) and high transmission (20-25%) and a relatively short sorting time (150 rf cycles) based on the use of dipole dc and on quadrupole excitation is shown.

Evaluation of a New Reagent-Ion Source and Focusing Ion-Molecule Reactor for Use in Proton-Transfer-Reaction Mass Spectrometry.

We evaluate the performance of a new chemical ionization source called Vocus, consisting of a discharge reagent-ion source and focusing ion-molecule reactor (FIMR) for use in proton-transfer-reaction time-of-flight mass spectrometry (PTR-TOF) measurements of volatile organic compounds (VOCs) in air. The reagent ion source uses a low-pressure discharge. The FIMR consists of a glass tube with a resistive coating, mounted inside a radio frequency (RF) quadrupole. The axial electric field is used to enhance ion collision energies and limit cluster ion formation. The RF field focuses ions to the central axis of the reactor and improves the detection efficiency of product ions. Ion trajectory calculations demonstrate the mass-dependent focusing of ions and enhancement of the ion collision energy by the RF field, in particular for the lighter ions. Product ion signals are increased by a factor of 10 when the RF field is applied (5000-18 000 cps ppbv-1), improving measurement precision and detection limits while operating at very similar reaction conditions as traditional PTR instruments. Because of the high water mixing ratio in the FIMR, we observe no dependence of the sensitivity on ambient sample humidity. In this work, the Vocus is interfaced to a TOF mass analyzer with a mass resolving power up to 12 000, which allows clear separation of isobaric ions, observed at nearly every nominal mass when measuring ambient air. Measurement response times are determined for a range of ketones with saturation vapor concentrations down to 5 × 104 μg m-3 and compare favorably with previously published results for a PTR-MS instrument.

Simulation study on a merging core fueling technique for an advanced fuel fusion spherical tokamak reactor

With respect to a particle fueling method in a spherical tokamak reactor with an advanced fuel, we investigate the availability of a merging process following the translation of a small torus plasma through which a plasma current flows in the same direction as the main plasma. A three-dimensional resistive MHD model is used to examine the particle fueling effect by reproducing the translation process and simultaneously performing an ion trajectory calculation. The simulation shows the merging process between the translated plasma and the main plasma and exhibits potential as a particle fueling method. The results of the study indicate that up to 30% of the ions in the secondary plasma are supplied to the main plasma.

Two-dimensional mass spectrometry in a linear ion trap, an in silico model.

Two-dimensional mass spectrometry (2D MS) is a technique that correlates precursor and product ions in a sample without requiring prior ion isolation. Until now, this technique has only been implemented on Fourier transform ion cyclotron resonance mass spectrometers. By coupling 2D MS techniques in linear ion traps (LITs) with a mass analyser with a fast duty cycle (e.g. time-of-flight), data-independent tandem mass spectrometry techniques can be compatible on a liquid chromatography (LC) or gas chromatography (GC) timescale. The feasibility of 2D MS in a LIT is explored using SIMION ion trajectory calculations. By applying stored waveform inverse Fourier transform techniques for radial excitation on a LIT, the sizes of ion clouds were found to be modulated according to the ions' resonant frequencies in the LIT. By simulating a laser-based fragmentation at the centre of the LIT after the radius modulation step, product ion abundances were found to be modulated according to the resonant frequency of their precursor. A 2D mass spectrum could be obtained using the results from the simulation. This in silico model shows the feasibility of 2D MS on a LIT. 2D MS in a LIT allows for tandem mass spectrometry without ion isolation. Copyright © 2017 John Wiley & Sons, Ltd.

Numerical simulation of Monte Carlo ion transport at atmospheric pressure within improved air amplifier geometry

A computational fluid dynamics (CFD) software package ANSYS Fluent was employed for simulation of ion transport at atmospheric pressure between a nano-electrospray ionization (nano-ESI) emitter and the mass spectrometer (MS) sampling inlet tube inside an improved air amplifier device incorporating a radiofrequency ion funnel. The flow field, electric field and the ion trajectory calculations were carried out in separate steps. Parallelized user-defined functions were written to accommodate the additional static and transient electric fields and the elastic ion-gas collisions with the Monte Carlo hard-sphere simulation abilities within Fluent’s environment. The ion transmission efficiency from a nano-ESI emitter to the MS sampling inlet was evaluated for different air amplifier and ion funnel operating conditions by tracking 250 sample reserpine ions. Results show that the high velocity gas stream and the external electric field cause a rapid acceleration of the ion beam and its dispersion along the centreline of the air amplifier which leads to reduction of the space-charge effect and the beam divergence. The radiofrequency potential applied to the ion funnel contributed to additional ion focusing.

Three-Dimensional Numerical Field Analysis for the Magnets of the 100-keV Electron Cooler at COSY-Jülich

Our knowledge about the magnetic and ion-optical properties of the 100-keV electron cooler operational in the synchrotron accelerator and storage ring COSY-Julich was improved by calculating and analyzing three-dimensional finite-element models. Old measurements of characteristic field properties are in very good agreement with the values deduced from the field data. Ion trajectory calculation results needed for correcting the orbit distortions due to the electron cooler magnets are described.

7th International Symposium on Enabling Technologies for Life Sciences (ETP)

7^th International Symposium on Enabling Technologies for Life Sciences (ETP)

Atmospheric Pressure Ion Source Development: Experimental Validation of Simulated Ion Trajectories within Complex Flow and Electrical Fields

Three-dimensionally (3D) resolved ion trajectory calculations within the complex viscous flow field of an atmospheric pressure ion source are presented. The model calculations are validated with spatially resolved measurements of the relative sensitivity distribution within the source enclosure, referred to as the distribution of ion acceptance (DIA) of the mass analyzer. In previous work, we have shown that the DIA shapes as well as the maximum signal strengths strongly depend on ion source operational parameters such as gas flows and temperatures, as well as electrical field gradients established by various source electrode potentials (e.g., capillary inlet port potential and spray shield potential). In all cases studied, distinct, reproducible, and, to some extent, surprising DIA patterns were observed. We have thus attempted to model selected experimental operational source modes (called operational points) using a validated computational flow dynamics derived 3D-velocity field as an input parameter set for SIMION/SDS, along with a suite of custom software for data analysis and parameter set processing. Despite the complexity of the system, the modeling results reproduce the experimentally derived DIA unexpectedly well. It is concluded that SIMION/SDS in combination with accurate computational fluid dynamics (CFD) input data and adequate analysis software is capable of successfully modeling operational points of an atmospheric pressure ion (API) source. This approach should be very useful in the computer-aided design of future API sources.

Development of atomic beam probe for tokamaks

The concept and development of a new detection method for light alkali ions stemming from diagnostic beams installed on medium size tokamak is described. The method allows us the simultaneous measurement of plasma density fluctuations and fast variations in poloidal magnetic field, therefore one can infer the fast changes in edge plasma current. The concept has been worked out and the whole design process has been done at Wigner RCP. The test detector with appropriate mechanics and electronics is already installed on COMPASS tokamak. General ion trajectory calculation code (ABPIons) has also been developed. Detailed calculations show the possibility of reconstruction of edge plasma current density profile changes with high temporal resolution, and the possibility of density profile reconstruction with better spatial resolution compared to standard Li-BES measurement, this is important for pedestal studies.

Space charge dominated beam dynamics in a spiral inflector for a compact cyclotron

Beam optical properties of a spiral inflector in the presence of space charge effects have been studied for a high-current compact proton cyclotron. The space charge effect has been incorporated in the paraxial ion trajectory calculations considering the beam as a uniform ellipsoidal bunch. The increase in the current in the bunch due to bunching as the beam passes through the inflector has been included in the beam dynamics. The initial conditions of the beam have been optimized to reduce the emittance growth at the exit of the inflector. The four-dimensional transverse acceptance of the spiral inflector as a function of beam current has been estimated. We have also used the infinitesimal transfer matrix technique to estimate the beam envelope and compared the results with those obtained by paraxial ray tracing.

Fourier Transform Ion Cyclotron Resonance Mass Resolution and Dynamic Range Limits Calculated by Computer Modeling of Ion Cloud Motion

Particle-in-Cell (PIC) ion trajectory calculations provide the most realistic simulation of Fourier transform ion cyclotron resonance (FT-ICR) experiments by efficient and accurate calculation of the forces acting on each ion in an ensemble (cloud), including Coulomb interactions (space charge), the electric field of the ICR trap electrodes, image charges on the trap electrodes, the magnetic field, and collisions with neutral gas molecules. It has been shown recently that ion cloud collective behavior is required to generate an FT-ICR signal and that two main phenomena influence mass resolution and dynamic range. The first is formation of an ellipsoidal ion cloud (termed "condensation") at a critical ion number (density), which facilitates signal generation in an FT-ICR cell of arbitrary geometry because the condensed cloud behaves as a quasi-ion. The second phenomenon is peak coalescence. Ion resonances that are closely spaced in m/z coalesce into one resonance if the ion number (density) exceeds a threshold that depends on magnetic field strength, ion cyclotron radius, ion masses and mass difference, and ion initial spatial distribution. These two phenomena decrease dynamic range by rapid cloud dephasing at small ion density and by cloud coalescence at high ion density. Here, we use PIC simulations to quantitate the dependence of coalescence on each critical parameter. Transitions between independent and coalesced motion were observed in a series of the experiments that systematically varied ion number, magnetic field strength, ion radius, ion m/z, ion m/z difference, and ion initial spatial distribution (the present simulations begin from elliptically-shaped ion clouds with constant ion density distribution). Our simulations show that mass resolution is constant at a given magnetic field strength with increasing ion number until a critical value (N) is reached. N dependence on magnetic field strength, cyclotron radius, ion mass, and difference between ion masses was determined for two ion ensembles of different m/z, equal abundance, and equal cyclotron radius. We find that N and dynamic range depend quadratically on magnetic field strength in the range 1-21 Tesla. Dependences on cyclotron radius and Δm/z are linear. N depends on m/z as (m/z)(-2). Empirical expressions for mass resolution as a function of each of the experimental parameters are presented. Here, we provide the first exposition of the origin and extent of trade-off between FT-ICR MS dynamic range and mass resolution (defined not as line width, but as the separation between the most closely resolved masses).

Performance of multi-aperture grid extraction systems for an ITER-relevant RF-driven negative hydrogen ion source

The ITER neutral beam system requires a negative hydrogen ion beam of 48 A with an energy of 0.87 MeV, and a negative deuterium beam of 40 A with an energy of 1 MeV. The beam is extracted from a large ion source of dimension 1.9 × 0.9 m2 by an acceleration system consisting of seven grids with 1280 apertures each. Currently, apertures with a diameter of 14 mm in the first grid are foreseen.In 2007, the IPP RF source was chosen as the ITER reference source due to its reduced maintenance compared with arc-driven sources and the successful development at the BATMAN test facility of being equipped with the small IPP prototype RF source ( of the area of the ITER NBI source). These results, however, were obtained with an extraction system with 8 mm diameter apertures.This paper reports on the comparison of the source performance at BATMAN of an ITER-relevant extraction system equipped with chamfered apertures with a 14 mm diameter and 8 mm diameter aperture extraction system. The most important result is that there is almost no difference in the achieved current density—being consistent with ion trajectory calculations—and the amount of co-extracted electrons. Furthermore, some aspects of the beam optics of both extraction systems are discussed.

Impact of gyro-motion and sheath acceleration on the flux distribution on rough surfaces

As was already observed experimentally, the erosion of tungsten (W) coated graphite (C) tiles in ASDEX-Upgrade (AUG) exhibits regular erosion patterns on the micrometre rough surfaces whose origin is not fully understood: surfaces inclined towards the magnetic field direction show strong net W erosion while surfaces facing away from the magnetic field are shadowed from erosion and may even exhibit net W deposition. This paper presents a model which explains the observed erosion/deposition pattern. It is based on the calculation of ion trajectories dropping through the plasma sheath region to the rough surface with combined magnetic and electrical fields. The surface topography used in the calculations is taken from atomic force microscope measurement of real AUG tiles. The calculated erosion patterns are directly compared with secondary electron microscopy images of the erosion zones from the same location. The erosion on surfaces inclined towards the magnetic field is due to ions from the bulk plasma which enter the sheath gyrating along the magnetic field lines, while the deposition of W on surfaces facing away from the magnetic field is due to promptly re-deposited W that is ionized still within the magnetic pre-sheath.

Negative hydrogen ion transport in RF-driven ion sources for ITER NBI

The injection of energetic neutral atoms is a major component of plasma heating in fusion experiments. In order to fulfill the requirements of the ITER neutral beam injection (NBI), a RF-driven ion source for negative ions has been developed at the MPI für Plasma Physik (IPP Garching). Negative hydrogen ions are generated on a converter surface by impinging neutral particles and positive ions under the influence of magnetic fields and the plasma sheath potential. A 3D negative ion trajectory calculation including a Monte Carlo description of reactions and collisions with plasma particles was used to calculate the total and spatially resolved extraction probabilities for realistic field topologies and geometries of the large scale extraction system LAG. The experimentally observed increase in extracted ion current by the use of chamfered aperture collars agrees with the results of the ion transport simulation. Profiles of the extraction probability on the converter show that most of the extracted negative ions are created in the vicinity of the plasma grid apertures. These areas of intensified extraction probability are influenced by the magnetic field configuration. The ion extraction probability is affected by the long ranging magnetic filter field. The short ranging electron deflection field, however, which is generated by magnets near the converter surface, does not significantly influence the extraction probability.