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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry

Ion trajectory simulation in mass spectrometry systems from injection to detection is technically challenging but very important for better understanding the ion dynamics in instrument development. Here, in this work, we present SimELIT (Simulator of Eulerian and Lagrangian Ion Trajectories), a novel ion trajectory simulation platform. SimELIT is built upon a suite of multiphysics solvers compiled into OpenFOAM (an open-source numerical solver library particularly used for computational mechanics), with a simple web-based graphical user interface (GUI) allowing users to define the details of OpenFOAM cases and run simulations. SimELIT is a modular program and can provide extensions of physics (e.g., gas flows, electrodynamic fields) and thus enable ion trajectory simulations from the ion source to detector. The current version (SimELIT) provides two numerical solvers for ion trajectory simulations–(1) a Lagrangian particle tracker in vacuum and (2) a Eulerian ion density solver in background gas in the presence of electric fields. Here, we describe the architecture of SimELIT, including its use of Docker and the React Framework, and demonstrate the computation of ion trajectories of multiple m/z values in a static/linear voltage drop in vacuum (across a 1 m long flight tube). Further, the drift motion of ions under 1 Torr pressure conditions in a static background (N 2 ) gas through a 20 V/cm static electric field is shown. The results produced from SimELIT were compared with SIMION and theoretical estimates. In addition, we report the computation of ion trajectories in electrodynamic fields within a planar FAIMS device operating at atmospheric pressure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Focusing ions at atmospheric pressure using nonlinear DC voltage sequences applied to a stacked ring ion guide

Many modern ion mobility (IM) and mass spectrometers (MS) operate under low pressure (= 10 Torr) and employ high voltage radiofrequencies (RF) to provide ion confinement. Unfortunately, RF effectiveness drastically decreases as pressure increases, and few techniques for focusing ions at elevated pressures exist. Here we demonstrate a new approach for focusing ions at atmospheric pressure (AP) by applying nonlinear DC voltage sequences following quadratic and power (exponential) functions to a stacked ring ion guide. In this work, we used ion trajectory simulations to rigorously explore how ions react to nonlinear electric fields and validate the simulations with a set of ion current measurements performed at AP. Ion trajectory simulations show that ions initially defocus near the entrance of the device but then become intensely focused as they travel through the device. Contour plots for both nonlinear voltage sequences show electric field lines that increasingly curve inwards as a function of distance, resulting in spatial ion focusing. Experimental ion current and spot size measurements were performed at AP using a 10-cm stacked ring ion guide and a segmented Faraday cup detector. Quadratic sequences produced ~5% smaller spot sizes (~22.8 mm) and ~25% higher ion current compared to a linear voltage sequence (~24.0 mm). Alternatively, power sequences produced ~64% smaller spot sizes (~8.7 mm), albeit with ~10x lower ion current. However, both nonlinear voltage sequences produced similar ion currents at the center of the Faraday cup detector, indicating that higher ion densities are achieved when using nonlinear voltage gradients. These results demonstrate a new way to focus ions at AP, and the capabilities demonstrated here provide fundamental insights on how to keep ions inside analytical devices at elevated pressures without RF.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Focusing Ions at Atmospheric Pressure using Nonlinear DC Voltage Sequences Applied to a Stacked Ring Ion Guide

Many modern ion mobility (IM) and mass spectrometers (MS) operate under low pressure (= 10 Torr) and employ high voltage radiofrequencies (RF) to provide ion confinement. Unfortunately, RF effectiveness drastically decreases as pressure increases, and few techniques for focusing ions at elevated pressures exist. Here we demonstrate a new approach for focusing ions at atmospheric pressure (AP) by applying nonlinear DC voltage sequences following quadratic and power (exponential) functions to a stacked ring ion guide. We used ion trajectory simulations to rigorously explore how ions react to nonlinear electric fields and validate the simulations with a set of ion current measurements performed at AP. Ion trajectory simulations show that ions initially defocus near the entrance of the device but then become intensely focused as they travel through the device. Contour plots for both nonlinear voltage sequences show electric field lines that increasingly curve inwards as a function of distance, resulting in spatial ion focusing. Experimental ion current and spot size measurements were performed at AP using a 10-cm stacked ring ion guide and a segmented Faraday cup detector. Quadratic sequences produced ~5% smaller spot sizes (~22.8 mm) and ~25% higher ion current compared to a linear voltage sequence (~24.0 mm). Alternatively, power sequences produced ~64% smaller spot sizes (~8.7 mm), albeit with ~10x lower ion current. However, both nonlinear voltage sequences produced similar ion currents at the center of the Faraday cup detector, indicating that higher ion densities are achieved when using nonlinear voltage gradients. These results demonstrate a new way to focus ions at AP, and the capabilities demonstrated here provide fundamental insights on how to keep ions inside analytical devices at elevated pressures without RF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

High resolution mobility spectrometry in a co-axial platform

Ion mobility spectrometry is an analytical technique that separate ions in the gas phase based on their interaction with a neutral buffer gas. Ion mobility spectrometry performs separations quickly (typically less than a second) and the ion mobilities are very reproducible across different laboratories. This project aimed at evaluating the performance of a new ion mobility device. The new device relies on conducting ion mobility separation in a curved geometry. The project explored the operation landscape of the device using ion trajectory simulations then fabricated and experimentally demonstrated the device's performance. Ion trajectory simulations on a set of tetraalkylammonium and phosphazene ions indicate that ions traveling a curved path length undergo mobility separation that is similar to a straight path. The ion mobility resolution of the curved device was found to be similar to that of a straight path of a similar length. The experimental validation of the new device confirmed the device's ability to separate ions according to their mobilities. Sets of mixtures (tetraalkylammonium ions, phosphazene ions, and peptide ions) were evaluated for separation and transmission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ion Mobility Separations Using Cocentric Architecture

Ion mobility separations are usually performed in linear channels, which, when extended, can have a large footprint. In this work, we explored the performance of an ion mobility device with a curved architecture which can have a more compact form. The Co-centric Ion Mobility Spectrometer (CIMS) works by manipulating ions between two co-centric surfaces, each containing a serpentine track. The mobility separation inside CIMS is achieved using traveling waveforms (TWs). We initially evaluated the device using ion trajectory simulations using SIMION, which indicated that when ions traveled circularly inside CIMS, they resulted in similar resolving powers and transmitted m/z range as traveling in a straight path in structures for lossless ion manipulations (SLIM). We then performed experimental validation of CIMS in conjunction with a TOF MS. The CIMS was made of 2 flexible printed circuit board materials folded into concentric cylinders separated by a gap of 2.8 mm. The device was about 50 mm diameter × 152 mm long and provided 1.846 m of serpentine path length. Three sets of mixtures (Agilent tune mixture, tetraalkylammonium salts, and 8 peptide mixture) and four traveling waveform profiles (square, sine, triangle, and sawtooth) were used. The sawtooth TW profile produced a slightly higher resolving power for the Agilent tuning mixture and tetraalkylammonium ions. The average resolving power for Agilent tune mixture ions ranged from 37 (using sawtooth TW) to 27 (using square TW). For tetraalkylammonium ions, the average resolving powers ranged from 45 (sawtooth TW) to 31 (square TW). For the peptide mixture ions, the resolving power was similar among the four TW profiles and ranged from 51 to 56. The average percent error in TW CCS for the peptide mixture ions ranged was about 0.4%. In conclusion, the new device showed promising results for a device made of a flexible printed circuit board material, but improvements are needed to further increase the resolving power.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Electric Field Analysis in a Cold-Ion Source Using Stark Spectroscopy of Rydberg Atoms

Here, we analyze electric fields in ion sources generated by quasicontinuous photoionization of cold Rb atoms trapped in the focal spot of a near-concentric, in-vacuum cavity for 1064-nm laser light. Ion streams are extracted with an external electric field, F. Stark effects of Rb 57F and of nearby high-angular-momentum Rydberg levels, which exhibit large, linear Stark shifts, are employed to study the net electric-field probability distribution within the ion-source region over an extraction-field range of 0 < F < 0.35 V/cm. For F = 0, we also investigate ion-field-induced Stark spectra of the 60P 1/2 state, which exhibits a (lesser) quadratic electric-field response that affords a simplified electric-field analysis. Experimental Rydberg spectra are compared with theoretical Stark spectra, which are weighted with net electric-field distributions obtained from classical ion-trajectory simulations that include Coulomb interactions. Experiments and models are in good agreement. At small F and high ion-source rates, the field approximately follows a Holtsmark distribution, and the ion streams are degraded by the Coulomb microfields. With increasing F and at lower ion-source rates, the fields become narrowly distributed around F, resulting in directional ion streams that are less degraded by microfields. Our results are of interest for monitoring cold-ion sources for focused-ion-beam applications, where Coulomb interactions are of concern, and for studies of electric fields in cold plasmas.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

A Miniature Multilevel Structures for Lossless Ion Manipulations Ion Mobility Spectrometer with Wide Mobility Range Separation Capabilities

Here, ion mobility spectrometry employing structures for lossless ion manipulations (SLIM-IMS) is an attractive gas-phase separation technique due to its ability to achieve unprecedented effective ion path lengths (>1 km) and IMS resolving powers in a small footprint. The emergence of multilevel SLIM technology, where ions are transferred between vertically stacked SLIM electrode surfaces, has subsequently allowed for ultralong single pass path lengths (>40 m) to be achieved, enabling ultrahigh resolution IMS measurements to be performed over the entire mobility range in a single experiment. The implementation of multiple SLIM levels requires very little additional space for the SLIM system, and we developed a miniature SLIM module (miniSLIM) based on multilevel SLIM technology and report the performance here. The module is 11.1 cm x 6.7 cm x 1.4 cm (L x W x H) and consists of three SLIM levels totaling 1-meter path length. Ion trajectory simulations were used to optimize the SLIM board spacings and SLIM board thicknesses of the miniSLIM IMS system. Methods of efficiently transferring ions between SLIM levels were examined and a new approach using asymmetric traveling waves (TWs) was developed and implemented in the miniSLIM. We experimentally characterized the performance of the --meter multilevel miniSLIM IMS-MS relative to a drift tube IM--MS using an Agilent tuning mixture and tetraalkylammonium cations. The 1-meter miniSLIM achieved a resolving power of up to 131 (CCS/ΔCCS), ~1.5x higher than achievable with a 78 cm path length drift tube IMS, and successfully transmitted the entire ion mobility range in a single separation. We also demonstrated the miniSLIM’s performance as a standalone IMS system (i.e., without MS), showing baseline separation between Agilent tuning mixture cations with the full mobility range observed, and a standard peptide mixture with different charge states readily differentiated. Overall the miniSLIM provides a compact alternative to high performance IMS instruments possessing similar path lengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A method to predict texture effect on ion beam channeling analysis of polycrystals and the application to study the mosaic spreading effect in highly oriented pyrolytic graphite

We propose a method to convert the channeling Rutherford backscattering spectrum yield map of a single crystal to a polycrystal through a matrix rotation technique. The rotation matrix is determined by the deviation of the crystal axial direction from the original z axis. The final yield map is created after averaging the rotated yields using the texture function as the weight factor. For highly oriented pyrolytic graphite (HOPG) exhibiting mosaic spread, the method leads to a Gaussian kernel averaging of the map obtained from a single crystal. The yield map of a single crystal is obtained by a simulation of ion trajectories in a potential field described by Moliere screened Coulomb potentials. Yield maps are calculated under various σ values (standard deviations of mosaic spread). The simulated results are compared with experimental results obtained using 1.2 MeV alpha particle. σ is extracted through the best fitting, demonstrating that the method can be used to obtain texture details. The effects of mosaic spread on minimum yield χ min and the half-width at half maximum of angular scans ψ ½ are systematically modeled and compared with previous theoretical equations. The study also shows that previous theoretical equations are valid only at small σ values. The proposed method can be applied to any type of polycrystal and is not limited to HOPG. It provides near-surface mosaic spread and crystallography information with a longitudinal depth resolution of tens of nanometers and is not influenced by grain shapes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

New experimental approach to understanding the chemical reactivity of oxide surfaces

Metal oxides have been an attractive option for a range of applications, including hydrogen sensors, microelectronics, and catalysis, due to their reactivity and tunability. The properties of metal oxides can vary greatly on their precise surface structure; however, few surface science techniques can achieve atomistic-level determinations of surface structure, and fewer yet can do so for insulator surfaces. Low energy ion beam analysis offers a potential insulator-compatible solution to characterizing the surface structure of metal oxides. As a feasibility study, we apply low energy ion beam analysis to investigate the surface structure of a magnetite single crystal, Fe 3 O 4 (100). We obtain multi-angle maps using both forward-scattering low energy ion scattering (LEIS) and backscattering impact-collision ion scattering spectroscopy (ICISS). Both sets of experimental maps have intensity patterns that reflect the symmetries of the Fe 3 O 4 (100) surface structure. However, analytical interpretation of these intensity patterns to extract details of the surface structure is significantly more complex than previous LEIS and ICISS structural studies of one-component metal crystals, which had far more symmetries to exploit. To gain further insight into the surface structure, we model our experimental measurements with ion-trajectory tracing simulations using molecular dynamics. Our simulations provide a qualitative indication that our experimental measurements agree better with a subsurface cation vacancy model than a distorted bulk model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

In this computational study, we describe a self-consistent trajectory simulation approach to capture the effect of neutral gas pressure on ion–ion mutual neutralization (MN) reactions. The electron transfer probability estimated using Landau–Zener (LZ) transition state theory is incorporated into classical trajectory simulations to elicit predictions of MN cross sections in vacuum and rate constants at finite neutral gas pressures. Electronic structure calculations with multireference configuration interaction and large correlation consistent basis sets are used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of background gas on ion transport. For H + – H – and Li + – H(D) – , our approach quantitatively agrees with measured speed-dependent cross sections for up to ~10 5 m/s. For the ion pair Ne + – Cl – , our predictions of the MN rate constant at ~1 Torr are a factor of ~2 to 3 higher than the experimentally measured value. Similarly, for Xe + – F – in the pressure range of ~20 000–80 000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. Here, the paradigm of using trajectory simulations to self-consistently capture the effect of gas pressure on MN reactions advanced here provides avenues for the inclusion of additional nonclassical effects in future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Modeling of convective cells, turbulence, and transport induced by a radio-frequency antenna in the tokamak boundary plasma

The edge turbulence model Hermes (Dudson et al 2017 Plasma Phys. Control. Fusion 59 05401) is set up for plasma boundary simulations with an radiofrequency (RF) antenna, using parameters characteristic of a tokamak edge. Cartesian slab geometry is used with thin plate limiters representing the ion cyclotron range of frequency (ICRF) antenna side-wall limiters. Ad-hoc DC electric biasing of the limiters, motivated by calculations with VSim (Nieter et al 2004 J. Comput. Phys. 196 448), represents an induced RF sheath rectified potential in the plasma turbulence model. Flux-driven turbulence simulations demonstrate a realistic distribution of plasma profiles and fluctuations. There is a clear effect of the antenna sheath voltage leading to formation of convective cells; bias-induced convective transport flattens the scrape-off layer density profile and fluctuations penetrate into the shadow region of the limiters as the bias voltage increases. Turbulent transport for impurity ions is inferred by following ion trajectories in the simulated plasma turbulence fields, showing Bohm-like effective diffusion rates. All in all, the model elucidates the key physical phenomena governing the effects of ICRF-induced antenna biasing on the tokamak boundary plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Langevin Dynamics modeling of gas-phase ion-ion recombination (Final Technical Report)

A self-consistent trajectory simulation approach to model MN reactions (Fig. 1) which incorporates the probability of electron transfer as a Monte Carlo operator (Fig. 2) was developed and published as Liu et al. J. Chem. Phys. 159, 114111 (2023). The electron transfer probability p ET estimated using the two-state Landau-Zener (LZ) theory was incorporated into classical trajectory simulations to elicit predictions of MN reaction cross-section σ (vacuum) or rate constant β (finite pressure). Electronic structure calculations with multireference configuration interaction (MRCI) and large correlation consistent basis sets were used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the incorporation of electron transfer probability and the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of neutral gas on ions. For H + – H - and Li + – H(D) - pairs, our approach quantitatively agrees with measured speed-dependent cross-sections for up to ~10 5 m/s. For the ion pair Ne + – Cl - , our predictions of the MN rate constant at ~1 torr are a factor of ~2 – 3 higher than the experimentally measured value. Similarly, for Xe + – F - in the pressure range of ~20000 – 80000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently model MN reactions is the basis for inclusion of additional non-classical, and static magnetic and electric field effects. Subsequent work, published as Roy et al. focused on modeling recombination rate constant for three ion pairs (rare gas Ar + cation and halide anions): Ar + – Cl - , Ar + – Br - , Ar + – I - , 2) considering spin-orbit couplings in the electronic structure calculations to obtain high-fidelity estimates of the electron transfer probability and incorporated within the classical trajectory simulations to elicit predictions. In addition to calculations of ion-ion recombination rate constants, a classical trajectory simulation technique (published as Roy et al. J. Chem. Phys. 162(9), 094104 (2023)) that uses quaternions to represent orientation of non-spherical particles (ions or aerosol particles) was developed to simulate the recombination of diatomic or more generally, polyatomic molecules. Finally, several other ion pairs such as Ne + – Cl - , Kr + – Cl - , were explored using the developed semi-classical trajectory simulations to understand various challenges in tackling electronic structure calculations. Using empirical approaches to parameterize the electron transfer radius, trajectory simulations were also used to probe the effect of ion number density on MN rate constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling nanoparticle charge distribution in the afterglow of non-thermal plasmas and comparison with measurements

Particle charging in the afterglows of non-thermal plasmas typically take place in a non-neutral space charge environment. We model the same by incorporating particle-ion collision rate constant models, developed in prior work by analyzing particle-ion trajectories calculated using Langevin Dynamics simulations, into species transport equations for ions, electrons and charged particles in the afterglow. A scaling analysis of particle charging and additional Langevin Dynamics calculations of the particle-ion collision rate constant are presented to extend the range of applicability to ion electrostatic to thermal energy ratios of 300 and diffusive Knudsen number (that scales inversely with gas pressure) up to 2000. The developed collision rate constant models are first validated by comparing predictions of particle charge against measured values in a stationary, non-thermal DC plasma from past PK-4 campaigns published in Phys. Rev. Lett. 93(8): 085001 and Phys. Rev. E 72(1): 016406). The comparisons reveal excellent agreement within ±35% for particles of radius 0.6,1.0,1.3 μm in the gas pressure range of ~20-150 Pa. The experiments to probe particle charge distributions by Sharma et al. (J. Physics D: Appl. Phys. 53(24): 245204) are modeled using the validated particle-ion collision rate constant models and the calculated charge fractions are compared with measurements. The comparisons reveal that the ion/electron concentration and gas temperature in the afterglow critically influence the particle charge and the predictions are generally in qualitative agreement with the measurements. Along with critical assessment of the modeling assumptions, several recommendations are presented for future experimental design to probe charging in afterglows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗
DOE OSTI2023

Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) [and subsequently titled] Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022) (Final Report)

This is the Final Technical Report for the DOE Measurement Innovation grant DE-SC0017998 titled Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) and subsequently titled Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022). The grant was funded by the Office of Fusion Energy Sciences (FES) for the period 1 September 2017 – 31 May 2022. Work performed through the grant has resulted in diagnostic innovations and new measurement capabilities that could improve understanding of magnetic equilibrium, edge localized modes in tokamaks, and bootstrap and Pfirsch-Schlüter currents in stellarators. We have performed simulations of a novel non-hydrogen beam-based diagnostic that would determine a local value (in the plasma) of the poloidal flux function by measuring the toroidal angle of the beam particles' velocity at a detector external to the plasma. The approach is similar to that of a Heavy Ion Beam Probe (HIBP), but would be able to operate with a smaller, more economical detection systems and, in doing so, may enable substantial extension of scenarios in which beam-based diagnostics are deployed. Key results include: Identification of the neutral and singly charged atoms that are most appropriate for use in the beam based diagnostic and the ionization cross-sections that are important for studying the plasma edge of a large device; Development of a promising geometry for operation in which the beam is injected horizontally near the torus midplane; Implementation of simulations using banana orbit trajectories of secondary beam ions to access plasma regions that are commonly in-accessible to an HIBP diagnostic, including sample volumes near the X-point of a diverted tokamak; Assessment of the ability of the diagnostic concept (originally developed under the assumption of, and reliant on, symmetry) to work in stellarators by performing simulations with both quasi-symmetric fields and non-quasi-symmetric fields; Measurement of noise levels with a prototype detector on a stellarator and exploration of techniques to minimize effects of noise on a diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗
DOE OSTI2024

On the instrument-dependent appearance of ion dissociation events in atom probe tomography mass spectra

The successful application of atom probe tomography (APT) relies on the accurate interpretation of the mass spectrum (i.e. m/z histogram) from a sample. Some materials yield mass spectra that are amenable to a straightforward peak assignment/ranging, however, there are many materials that produce mass spectra with features that defy simple interpretation. One such example is Ga 2 O 3 which yields mass spectra containing several broad and difficult to interpret features. Herein, we study the GaO 2+ → O 1+ + Ga 1+ dissociation and we explain how this dissociation process gives rise to broad and previously unassigned features in the mass spectrum. Trajectory simulations are performed for the dissociation reaction utilizing realistic electrostatic models and compared to experiments using commercially available straight flight and reflectron based local electrode (LE) APT instruments. It is shown that the appearance of these features is strongly dependent on the specific design of the time-of-flight (ToF) mass analyzer. Additionally, we explore how various experimental parameters can affect the appearance of the dissociation process in the one-dimensional (1D) mass spectrum and in the two-dimensional (2D) correlation histogram. While the focus of this work is on a particular dissociation process related to Ga 2 O 3 , the understanding gained in the course of these simulations and experiments should be applicable to the interpretation of dissociation processes in other materials.

47 OTHER INSTRUMENTATION↗