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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Demonstration of low-density, high-performance operation of sustained spheromaks and favorable scalability toward compact, low-cost fusion power plants (Final Scientific/Technical Report)

This project worked to advance the technical viability of a novel method for efficiently sustaining stable, high-performance spheromak plasma configurations to serve as the basis of compact, low-cost fusion power plants. In particular, our group worked to improve the method of Steady Inductive Helicity Injection (SIHI) with Imposed-Dynamo Current Drive (IDCD) for spheromak plasma sustainment. Prior to this project demonstrations of this plasma sustainment technology have achieved plasma performance consistent with entry milestone 3 of the BETHE FOA. Research and development (R&D) activities for this project were focused on increasing plasma performance toward a level consistent with exit milestone 4. To do this the PI and his group worked to increase the performance of sustained spheromaks produced in an existing experimental prototype (HIT-SIU) while improving confidence in projections to and design of future, higher performance devices through three primary R&D activities: 1) Improved control over the density of plasma in the device throughout a discharge to provide a pathway for demonstration of spheromaks Ohmically heating to the Mercier beta limit via: a. Fueling the device directly with plasma through the installation of pre-ionized source on the injectors b. Optimization of electrical current waveforms in the driver circuits to enable low-density plasma formation with a lower fueling rate 2) Computational demonstration of a validated, realistic injector circuit coupled to a dynamic plasma model capable of use as a design tool for SIHI drivers and associated circuits for new experimental design points on the pathway to commercial reactors. The improvements in plasma performance achieved during research activity 1), and the computational projections performed in research activity 2) increased the technological readiness level (TRL) of this fusion energy concept toward a level sufficient to attract early-stage private investment and/or other forms of follow-on investment to pursue required R&D activities required for the eventual fusion power plants based on this novel technical approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Nanocrystals in Molten Salts and Ionic Liquids: Experimental Observation of Ionic Correlations Extending beyond the Debye Length

The nature of the interface between the solute and the solvent in a colloidal solution has attracted attention for a long time. For example, the surface of colloidal nanocrystals (NCs) is specially created to impart colloidal stability in a variety of polar and nonpolar solvents. This work focuses on a special type of colloids where the solvent is a molten inorganic salt or organic ionic liquid. The stability of such colloids is difficult to rationalize because solvents with high density of mobile charges efficiently screen the electrostatic double-layer repulsion, and purely ionic molten salts represent an extreme case where the Debye length is only similar to 1 angstrom. We introduce a detailed investigation of NC dispersions in molten salts and ionic liquids using small-angle X-ray scattering (SAXS), atomic pair distribution function (PDF) analysis and molecular dynamics (MD) simulations. Our SAXS analysis confirms that a wide variety of NCs (Pt, CdSe/CdS, InP, InAs, ZrO 2 ) can be uniformly dispersed in molten salts like AlCl 3 /NaCl/KCl (AlCl 3 /AlCl 4 - ) and NaSCN/KSCN and in ionic liquids like 1-butyl-3-methylimidazolium halides (BMIM + X - , where X = Cl, Br, I). By using a combination of PDF analysis and molecular modeling, we demonstrate that the NC surface induces a solvent restructuring with electrostatic correlations extending an order of magnitude beyond the Debye screening length. These strong oscillatory ion-ion correlations, which are not accounted by the traditional mechanisms of steric and electrostatic stabilization of colloids, offer additional insight into solvent-solute interactions and enable apparently "impossible" colloidal stabilization in highly ionized media.

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

Fundamental understanding of chemical processes in extreme ultraviolet resist materials

New photoresists are needed to advance extreme ultraviolet (EUV) lithography. The tailored design of efficient photoresists is enabled by a fundamental understanding of EUV induced chemistry. Processes that occur in the resist film after absorption of an EUV photon are discussed, and a new approach to study these processes on a fundamental level is described. The processes of photoabsorption, electron emission, and molecular fragmentation were studied experimentally in the gas-phase on analogs of the monomer units employed in chemically amplified EUV resists. To demonstrate the dependence of the EUV absorption cross section on selective light harvesting substituents, halogenated methylphenols were characterized employing the following techniques. Photoelectron spectroscopy was utilized to investigate kinetic energies and yield of electrons emitted by a molecule. The emission of Auger electrons was detected following photoionization in the case of iodo-methylphenol. Mass-spectrometry was used to deduce the molecular fragmentation pathways following electron emission and atomic relaxation. To gain insight on the interaction of emitted electrons with neutral molecules in a condensed film, the fragmentation pattern of neutral gas-phase molecules, interacting with an electron beam, was studied and observed to be similar to EUV photon fragmentation. Below the ionization threshold, electrons were confirmed to dissociate iodo-methylphenol by resonant electron attachment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Numerical simulation of Li-pellet injection experiments for ELM-pacing in EAST

The injection of light impurity granules into fusion research discharges has shown a great potential for ELM pacing in future nuclear devices. The present work employed a model considering both pellet ablation and transport to systematically study for the first time the evolution of both impurity Li species and target plasma in the edge plasma during single and repeated Li pellet injections, with all initial information extracted from the EAST experiments. The evolutionary distributions of atomic and ionized Li species were presented and show good consistency with experimental CCD camera images. Simulation studies were carried out for single and repeated pellet injections at the outer mid-plane, and statistical uncertainty of ELM pacing rates triggering ELMs is discussed with regard to related injection conditions. It is found that the pressure locally caused by an ELM pacing pellet (with a diameter of 0.6 ~ 0.7 mm) was 1.8–2.4 times its unperturbed magnitude in the EAST shots of interest. Accumulation from repeated pellet injections results in the rise of pedestal height at a high injection frequency and this effect becomes stronger with increasing pellet size. Pressure changes are also evident in a scenario of multiple small pellets per stroke, which could lead to a nonnegligible, probabilistic ELM triggering rate observed experimentally. The effects of other possible factors are also discussed. With the assumption that the ELM trigger rate of a Li pellet of 0.7 mm diameter is 100%, the predicted trigger rates are in good agreement with those observed in experiments. This work can help understand the statistically probabilistic behavior of ELM triggering efficiency observed in previous studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Operation and performance of microhexcavity pixel detector in gas discharge and avalanche mode

The Microhexcavity Panel (μHex) is a novel gaseous micropattern particle detector comprised of a dense array of close-packed hexagonal pixels, each operating as an independent detection unit for ionizing radiation. It is a second generation detector derived from plasma panel detectors and microcavity detectors. The μHex is under development to be deployed as a scalable, fast timing (ns) and hermetically sealed gaseous tracking detector with high rate (> 100KHz / cm 2 ) capability. The devices reported here were fabricated as 16 × 16 pixel arrays of 2 mm edge-to-edge, 1 mm deep hexagonal cells embedded in a thin, 1.4 mm glass–ceramic wafer. Cell walls are metalized cathodes, connected to high voltage bus lines through conductive vias. Anodes are small, 457 μm diameter metal discs screen printed on the upper substrate. The detectors are filled with an operating gas to near 1 atm and then closed with a shut-off valve. They have been operated in both avalanche mode and gas discharge devices, producing mV to volt level signals with about 1 to 3 ns rise times. Operation in discharge mode is enabled by high impedance quench resistors on the high voltage bus at each pixel site. Results indicate that each individual pixel behaves as an isolated detection unit with high single pixel intrinsic efficiency to both βs from radioactive sources and to cosmic ray muons. Finally, continuous avalanche mode operation over several days at hit rates over 300 KHz / cm 2 with no gas flow have been observed. Measurements of pixel isolation, timing response, efficiency, hit rate and rate stability are reported.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Excitation Energies from the Single-Particle Green’s Function with the GW Approximation

Quasi-particle energies are vital to predicting molecular ionization energies and bulk band structures. The state-of-the-art method for quasi-particle energy calculations, particularly for bulk systems, is the GW approximation. For excited state calculations, one needs to go beyond the GW approximation. The Bethe–Salpeter equation (BSE) is the commonly used approach for bulk-system excited state calculations beyond the GW approximation, which is accurate but computationally cumbersome. In this Article, we create a new method to extract excitation energies directly from the quasi-particle energies based on the GW approximation. Starting from the (N – 1)-electron system, we are able to calculate molecular excitation energies with orbital energies at the GW level for HOMO excitations. Our calculations demonstrate that this method can accurately capture low-lying local excitations as well as charge transfer excitations in many molecular systems. This approach is shown to outperform the time-dependent density functional theory (TDDFT) and are comparable with higher level excited state calculations, including the equation-of-motion couple cluster (EOM-CC) theory and the BSE, but with less computational effort. This new approach provides an efficient alternative to the BSE method for accurate excited state calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A measurement of absolute efficiency of the ARAPUCA photon detector in liquid argon

In the Fall of 2017, two photon detector designs for the Deep Underground Neutrino Experiment (DUNE) Far Detector were installed and tested in the TallBo liquid argon (LAr) cryostat at the Proton Assembly (PAB) facility, Fermilab. The designs include two light bars developed at Indiana University and a photon detector based on the ARAPUCA light trap engineered by Colorado State University and Fermilab. The performance of these devices is determined by analyzing 8 weeks of cosmic ray data. The current paper focuses solely on the ARAPUCA device as the performance of the light bars will be reported separately. The article briefly describes the ARAPUCA concept, the TallBo setup, and focuses on data analysis and results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Structured ionized winds shooting out from a quasar at relativistic speeds

Evidence indicates that supermassive black holes (SMBHs) exist at the centres of most galaxies. Their mass correlates with the galactic bulge mass, suggesting a coevolution with their host galaxies, most likely through powerful winds. X-ray observations have detected highly ionized winds outflowing at sub-relativistic speeds from the accretion disks around SMBHs. However, the limited spectral resolution of present X-ray instruments has left the physical structure and location of the winds poorly understood, hindering accurate estimates of their kinetic power. Here, in this study, the first X-Ray Imaging and Spectroscopy Mission (XRISM) observation of the luminous quasar PDS 456 is reported. The high-resolution spectrometer Resolve aboard XRISM enabled the discovery of five discrete velocity components outflowing at 20–30% of the speed of light. This demonstrates that the wind structure is highly inhomogeneous, which probably consists of up to a million clumps. The mass outflow rate is estimated to be 60–300 solar masses per year, with the wind kinetic power exceeding the Eddington luminosity limit. Compared with the galaxy-scale outflows, the kinetic power is more than three orders of magnitude larger, whereas the momentum flux is ten times larger. These estimates disfavour both energy-driven and momentum-driven outflow models. This suggests that such wind activity occurs in less than 10% of the quasar phase and/or that its energy/momentum is not efficiently transferred to the galaxy-scale outflows owing to the clumpiness of the wind and the interstellar medium.

Audard, Marc [Univ. of Geneva, Versoix (Switzerlan↗
DOE OSTI2021

Pulse Detonation Engine for Advanced Oxy-Combustion of Coal-Based Fuel for Direct Power Extraction Applications

Pressure gain combustion and magnetohydrodynamic (MHD) systems have the potential to provide a step increase in the efficiency of combined-cycle power plants. Specific advantages include a net pressure increase to the system instead of a pressure drop, the high temperature of the detonation waves can increase the efficiency of power extraction compared to other processes, significant thermal energy can be released in a compact region, and the high velocities of the flow increase extraction of electrical power. In summary, a pressure gain combustor coupled with a MHD has the potential to be transformative. Despite the potential advantages, relatively little research has been conducted considering coupled pressure gain combustion systems with MHD systems. With this background and motivation, the overall goal of this effort was to advance the knowledge, technology, and computational tools associated with coupled detonation and MHD systems. A joint experimental and computational approach was used while seeking to accomplish the goals of this work. Specifically, two pulse detonation engines were developed and used for the experiments to produce detonations. Detonation speeds were measured for a variety of flow and fuel conditions (e.g., methane, propane, with coal particles). Preliminary electrical conductivity measurements were collected. An extensive amount of research was performed to identify sensitivities of detonation behaviors to the presence of combustion products. Computationally, a twofold approach was used in this work. First, a solver was developed for solving the governing equations for a reactive flow with coupled detonation and ionization chemistry. The solver was applied to study the impacts of seed material ionization on detonation. Second, a conservation element-solution element (CE-SE) based numerical solver for detonation studies with a reduced reaction mechanism for oxy-methane combustion was developed and verified on standard test cases. Key findings and contributions from this work are as follows. A system was developed for injecting powderized coal, or other seeding material, into a pulse-detonation system. The influence of a combustion product (i.e., CO 2 ) on detonation behavior was identified. Knowledge gained from this work is applicable to devices such as rotating detonation engines, where combustion products mix with fresh reactants. A system for measuring the electrical conductivity of the exhaust from a pulse-detonation engine was developed. The open-source solver, Clawpack, was extended to solve the reactive Euler equations for simulating detonations. A coupled combustion and ionization chemistry was developed in a single chemical kinetic model for methane oxidation. This model can be used to solve coupled MHD and detonation simulations. It was found that parasitic interactions from ionization chemistry with the magnetic field can reduce the detonation velocity by up to 8%, with a potential impact on power extraction of 15%. It is recommended that interactions between the detonation front and MHD field be considered. Higher gas temperatures and velocities were achieved owing to oxy-fuel detonations. Use of radical dissociation reactions in the reduced reaction mechanism, was found to be critical in predicting detonation temperature and velocity accurately.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRSDate not supplied

In-Situ Reaction Monitoring for Lunar Applications Utilizing a Single Quadrupole Residual Gas Analyzer

With a revived focus to create a permeant presence on the moon and in preparation for future Mars exploration, it is imperative that all re-sources are utilized to their fullest potential. In-Situ Resource Utilization (ISRU) will be critical for future mission success as it would enable independent operation of missions while minimally relying on the complex supply chain created between the Earth, moon and Mars. One of the most critical resources that have been identified for ISRU is the creation of liquid oxygen (O2) for not only breathable air, but also for rocket fuel. On the moon and potentially Mars, one of the most O2 rich resources is in the presence of regolith. Although there are numerous minerals within regolith and various processes to extract O2, this is not the scope of this paper. Since the O2 extraction method can vary, a critical standardized analytical method is needed to verify O2 (or oxygenated precursor compounds) for extraction efficiency and purity. Our group utilizes a modified consumer off-the-shelf (COTS), Residual Gas Analyzer (RGA) Single Quadrupole Mass Spectrometer (QMS). Due to the current field mission requirements, the gas analysis module will need to rely only on mass-to-charge ratios (m/z) and peak intensities to differentiate and quantitate targeted gas-phase reactants or products, i.e. carbon monoxide (CO), carbon dioxide (CO2), methane (CH4) and hydrogen (H2). However, due to solar wind implanted volatiles and various other compounds present in lunar regolith, such as nitrogen (N2), helium (He), and deuterium (D2), deconvolution and quantification of isobaric compounds becomes quite difficult. Specifically, the presence of N2 makes quantification of CO, an oxygenated precursor, difficult due to both compounds having a peak at m/z 28. Approaches to differentiate isobaric components: Initially, the solution to overcome isobaric overlap was to use isotopic ratios, particularly be-tween carbon-13 and nitrogen-15. Although limited literature discuss isotopic composition and attempt to quantify the ratios, variation is particularly high and limited to a few lunar regolith samples. The following were identified as potential approaches to quantify isobaric species, N2 and CO, using our RGA. Threshold Ionization. CO and N2 both have peaks at m/z 28, but only N2 is capable of producing a peak at m/z 7. While a N2 peak at m/z 7 is generally rare, instrument parameters can be optimized in order to maximize the peak intensity. Typically a standard ionization energy of 70 eV is used to monitor a batch process and would produce reliable results for a majority of the reactants or products that we are interested in quantifying. However, to analyze the rare molecular fragment of N2 (N2+ at m/z 7), a different ionization energy may be beneficial. Threshold Ionization Mass Spectrometry (TIMS) will be explored to optimize the N2+ peak at m/z 7 by varying parameters such as ionization energy and pressure. Therefore, a quantitative value at m/z 7 will be used to determine the product gas concentration of N2, which will be subtracted from the total concentration determined at m/z 28 enabling us to approximate the amount of CO. Secondary Detector (infrared gas detector, IR). Another approach to quantitate and differentiate be-tween isobaric components is to leverage alternative modes of detection. Unlike mass spectrometry, which generally uses a separation step prior to analysis (i.e. gas chromatography), IR produces energy that is specifically absorbed depending on the bond and configuration of the molecule. This technique could be leveraged since it is generally only active on non-symmetric molecules, i.e. CO. Utilizing concentrations of CO determined from another detector could help correct concentrations of CO obtained from the QMS. However, the inclusion of another detector adds additional mission requirements, such as power, software changes and avionics updates that add additional cost and schedule requirements.

mass spectrometry↗
NASA NTRS1990

On planetary nebulae as sources of carbon dust: Infrared emission from planetary nebulae of the galactic halo

Planetary nebulae of the galactic disk are generally seen to emit a thermal continuum due to dust grains heated by stellar and nebular photons. This continuum typically peaks between 25 and 60 micron m, so that the total power emitted by the dust is sampled well by the broad-band measurements made by IRAS. Researchers examine here the characteristics of the infrared emission from the four planetary nebulae which are believed on the basis of their low overall metallicities to belong to the halo population. These nebulae are of particular interest because they are the most metal-poor ionized nebulae known in our Galaxy, and offer the opportunity to probe possible dependences of the dust properties on nebular composition. Researchers present fluxes extracted from co-addition of the IRAS data, as well as ground-based near infrared measurements. Each of the four halo objects, including the planetary nebula in the globular cluster M15, is detected in at least one infrared band. Researchers compare the estimated infrared excesses of these nebulae (IRE, the ratio of measured infrared power to the power available in the form of resonantly-trapped Lyman alpha photons) to those of disk planetary nebulae with similar densities but more normal abundances. Three of the halo planetaries have IRE values similar to those of the disk nebulae, despite the fact that their Fe- and Si-peak gas phase abundances are factors of 10 to 100 lower. However, these halo nebulae have normal or elevated C/H ratios, due to nuclear processing and mixing in their red giant progenitors. Unlike the other halo planetaries, DDDM1 is deficient in carbon as well as in the other light metals. This nebula has a substantially lower IRE than the other halo planetaries, and may be truly dust efficient. Researchers suggest that the deficiency is due to a lack of the raw material for producing carbon-based grains, and that the main bulk constituent of the dust in these planetary nebulae is carbon.

Dinerstein, Harriet L.↗
NASA NTRSDate not supplied

Recommended DSMC Collision Model Parameters for Planetary Entry

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity simulations of environments consisting of both continuum and rarified flow. DSMC is a stochastic, particle-based method which solves the fundamental Boltzmann equation and is therefore necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. The goal of this work is to provide a comprehensive DSMC transport database encompassing the vast majority of known gas species encountered during Earth or other planetary atmospheric entry. This goal is largely possible due to recently performed ab initio quantum chemistry calculations. Combined with other high-fidelity data, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 20000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute collision-specific Variable Soft Sphere (VSS) collision model parameters, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database can be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below in Fig. 1. Equilibrium mixture transport properties for a 35-species mixture composed originally of 10% air and 90% pyrolysis species of a carbon-phenolic ablator material [4] are computed using both fitted VSS Parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches are less than 5% for the entire temperature range.

M. R. Gosma↗
DOE OSTI2023

Insight into the Radiolytic Degradation Mechanism of TODGA

Partitioning and transmutation schemes, where americium is separated from other components of used nuclear fuel and burned in a fast neutron reactor, offer a path to dramatically decrease the space requirements for storage of nuclear fuel cycle wastes, allowing more efficient usage of potentially scarce storage resources.[1] Improvements in the efficiency of processes for separating americium from used nuclear fuels can thus have a significant impact on the costs of future nuclear fuel cycles. Understanding separation ligand radiation chemistry is important for development of new ligands and processes, as the ligand degradation products can have a deleterious effect on a separation process. Tetraoctyl diglycolamide (TODGA) has been studied as a ligand for lanthanide/minor actinide extraction for partitioning and transmutation schemes. However, the mechanism of initial energy transfer from products of solvent radiolysis to TODGA is still under debate. One proposed mechanism is attack by a n-dodecane radical cation resulting in electron abstraction and formation of a TODGA radical cation,[2] while later work has proposed hydrogen abstraction from sites adjacent to the central ether oxygen by other radical species.[3] The latter mechanism is proposed to result in degradation products from rupture of the ether bond. However, radiolytic degradation of TODGA in n-dodecane shows products that would result from rupture of all the backbone bonds. There is little information on what degradation products would be expected to form from the TODGA radical cation. In this work, we have begun to investigate this by examining the electron impact (EI) ionization mass spectrum of TODGA, which initially produces a TODGA radical cation in the gas phase. The EI spectrum shows fragments that would result from most backbone bond cleavages, similar to what is observed in the radiolysis of TODGA in n-dodecane. As the lifetime of the solvent radical cation decreases from n-dodecane to n-hexane,[4] irradiation of TODGA in n-hexane should have less solvent radical cations available for reaction with TODGA, and instead should favor reactions with longer-lived radicals. In contrast to n-dodecane, radiolytic degradation of TODGA in n-hexane produces only N,N-dioctylacetamide, which would result from rupture of the ether bond. The n-dodecane radical cation lifetime is long enough to produce TODGA radical cations but the n-hexane radical cation is mostly consumed before reaction with TODGA, so other radical processes that abstract hydrogen from TODGA dominate. This suggests that electron abstraction by the n-dodecane radical cation is an important component of TODGA radiolysis, although it does not rule out the presence of mechanisms involving hydrogen abstraction adjacent to the ether oxygen. References [1] J. Serp et al., Energies 2017, 10 (9), DOI: 10.3390/en10091445. [2] C. Zarzana et al., Solvent Extr. Ion Exch. 2015, 33 (5), 431–447, DOI: 10.1080/07366299.2015.1012885. [3] T. Koubský et al., Prog. Nucl. Energy 2017, 94, 208–215, DOI: 10.1016/j.pnucene.2016.07.010. [4] F. Sviridenko et al., Chem. Phys. Lett. 1998, 297 (3), 343–349, DOI: 10.1016/S0009-2614(98)01099-9.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2018

How to Kill a Tardigrade - Without Even Trying

Tardigrades are small aquatic animals that are known for their ability to tolerate extreme dessication as well as ionizing radiation. The extent to which different tardigrade species are able to survive extreme doses of radiation has been previously defined, yet the molecular mechanisms underlying such radiation resistance has not been fully characterized. In Ramazzottius varieornatus, high dose radiation resistance been attributed to the presence of a tardigrade-unique DNA-associated protein Dsup, a protein that facilitates in the reduction of DNA fragmentation immediately after radiation exposure. This suggests that tardigrades possess a unique set of proteins that confer enhanced DNA protection as opposed to DNA repair. Previous studies have suggested that tolerance to radiation resistance in the tardigrade Hypsibius dujardini is inversely correlated with cellular division and mitotic activity, yet the molecular mechanisms and identities of such radiation resistance are poorly understood. In the current study, we plan to examine DNA damage by X-ray irradiation of metabolically active Hypsibius dujardini at three different developmental stages (egg, juvenile and adult) to quantitate the relative amount of double-strand breaks per unit DNA. These values will be compared to quantitation using Deinococcus radiodurans and Saccharomyces cerevisiae, at similar X-ray doses. X-ray exposure of D. radiodurans induces many double-stranded DNA breaks from which recovers by efficient repair. S. cerevisiae is not inherently radiation tolerant. Protection of DNA would be evidenced by reduced numbers of DNA double strand breaks in H. dujardini per unit DNA relative to the other two species.

Tardigrades↗
DOE OSTI2021

Test beam characterization of sensor prototypes for the CMS Barrel MIP Timing Detector

The MIP Timing Detector will provide additional timing capabilities for detection of minimum ionizing particles (MIPs) at CMS during the High Luminosity LHC era, improving event reconstruction and pileup rejection. The central portion of the detector, the Barrel Timing Layer (BTL), will be instrumented with LYSO:Ce crystals and Silicon Photomultipliers (SiPMs) providing a time resolution of about 30 ps at the beginning of operation, and degrading to 50-60 ps at the end of the detector lifetime as a result of radiation damage. In this work, we present the results obtained using a 120 GeV proton beam at the Fermilab Test Beam Facility to measure the time resolution of unirradiated sensors. A proof-of-concept of the sensor layout proposed for the barrel region of the MTD, consisting of elongated crystal bars with dimensions of about 3×3×57 mm3 and with double-ended SiPM readout, is demonstrated. This design provides a robust time measurement independent of the impact point of the MIP along the crystal bar. We tested LYSO:Ce bars of different thickness (2, 3, 4 mm) with a geometry close to the reference design and coupled to SiPMs manufactured by Hamamatsu and Fondazione Bruno Kessler. The various aspects influencing the timing performance such as the crystal thickness, properties of the SiPMs (e.g. photon detection efficiency), and impact angle of the MIP are studied. A time resolution of about 28 ps is measured for MIPs crossing a 3 mm thick crystal bar, corresponding to a most probable value (MPV) of energy deposition of 2.6 MeV, and of 22 ps for the 4.2 MeV MPV energy deposition expected in the BTL, matching the detector performance target for unirradiated devices.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2011

Operational Parameters, Considerations, and Design Decisions for Resource-Constrained Ion Trap Mass Spectrometers

Mass spectrometers are increasingly finding applications in new and unique areas, often in situations where key operational resources (i.e. power, weight and size) are limited. One such example is the Mars Organic Molecule Analyzer (MOMA). This instrument is a joint venture between NASA and the European Space Agency (ESA) to develop an ion trap mass spectrometer for chemical analysis on Mars. The constraints on such an instrument are significant as are the performance requirements. While the ideal operating parameters for an ion trap are generally well characterized, methods to maintain analytical performance with limited power and system weight need to be investigated and tested. Methods Experiments have been performed on two custom ion trap mass spectrometers developed as prototypes for the MOMA instrument. This hardware consists of quadrupole ion trap electrodes that are 70% the size of common commercial instrumentation. The trapping RF voltage is created with a custom tank circuit that can be tuned over a range of RF frequencies and is driven using laboratory supplies and amplifiers. The entire instrument is controlled with custom Lab VIEW software that allows a high degree of flexibility in the definition of the scan function defining the ion trap experiment. Ions are typically generated via an internal electron ionization source, however, a laser desorption source is also in development for analysis of larger intact molecules. Preliminary Data The main goals in this work have been to reduce the power required to generate the radio frequency trapping field used in an ion trap mass spectrometer. Generally minimizing the power will also reduce the volume and mass of the electronics to support the instrument. In order to achieve optimum performance, commercial instruments typically utilize RF frequencies in the 1 MHz range. Without much concern for power usage, they simply generate the voltage required to access the mass range of interest. In order to reduce the required RF voltage (and power), operation of the ion trap at lower RF frequencies has been investigated. Surprisingly, the performance of the instrument has only been slightly degraded at RF frequencies all the way down to 500 kHz. Mass resolution is relatively stable to this point and depending on the resonant ejection point used, the peak intensity is also quite stable. To date only masses up to m/z 200 have been fully investigated, however, additional studies are planned to verify the performance with higher mass ions. The lower frequency and voltage should reduce the pseudo potential well depth, eventually affecting the trapping efficiency of the instrument -- effect that could manifest itself in significantly limiting the mass range of trapped ions. Other methods to reduce the RF power while maintaining analytical performance are also under investigation. This includes ion ejection at lower q(sub z) values to access a given mass with a lower RF voltage. The loss of mass resolution at lower q(sub eject) points has been measured and current work is underway to leverage scan speed and the use of non-linear resonances in order to counter this trend. The overall trap performance under this range of operating conditions will be presented with a goal of identifying what trade-offs are acceptable.

Danell, Ryan M.↗
DOE OSTI2018

A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine

Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C 80 fullerenes have greater absorption coefficients in the visible region and electron-accepting abilities similar to C 60 , which can allow for higher efficiencies in OPV devices. Here, we have investigated the ground and charge transfer excited states of two co-facial donor–acceptor (D–A) molecular conjugates formed by the non-covalent coupling of trimetallic nitride endohedral fullerene (Sc 3 N@I h –C 80 ) with metal-free (H 2 Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using the perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using the PBE and DFT-D3 methods indicate that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of the Sc 3 N@C 80 –H 2 Pc dyad is much larger than that of Sc 3 N@C 80 –ZnPc, but this is reversed in the excited state where the dipole moment of Sc 3 N@C 80 –ZnPc increases significantly. The lowest few excitation energies in the gas phase for the two complexes are very close, in the range of 1.51–2.66 eV for Sc 3 N@C 80 –ZnPc and 1.51–2.71 eV for the Sc 3 N@C 80 –H 2 Pc complex. However, the lower ionization potential and lower exciton binding energy make the Sc 3 N@C 80 –ZnPc dyad a better candidate for OPVs as compared to the Sc 3 N@C 80 –H 2 Pc dyad.

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

Dirac $R$-matrix calculations for the electron-impact excitation of neutral tungsten providing noninvasive diagnostics for magnetic confinement fusion

Neutral tungsten is the primary candidate as a wall material in the divertor region of the International Thermonuclear Experimental Reactor (ITER). The efficient operation of ITER depends heavily on precise atomic physics calculations for the determination of reliable erosion diagnostics, helping to characterize the influx of tungsten impurities into the core plasma. The following paper presents detailed calculations of the atomic structure of neutral tungsten using the multiconfigurational Dirac-Fock method, drawing comparisons with experimental measurements where available, and includes a critical assessment of existing atomic structure data. We investigate the electron-impact excitation of neutral tungsten using the Dirac R-matrix method, and by employing collisional-radiative models, we benchmark our results with recent Compact Toroidal Hybrid measurements. The resulting comparisons highlight alternative diagnostic lines to the widely used 400.88-nm line.

74 ATOMIC AND MOLECULAR PHYSICS↗