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The dataset of in-situ measurements of chemically and radiatively important atmospheric gases from the Advanced Global Atmospheric Gas Experiment (AGAGE) and affiliated stations (2023R1)

In the ALE/GAGE/AGAGE global network program, continuous high frequency gas chromatographic measurements of four biogenic/anthropogenic gases (methane, CH4; nitrous oxide, N2O; hydrogen, H2; and carbon monoxide, CO) and several anthropogenic gases that contribute to stratospheric ozone destruction and/or to the greenhouse effect have been carried out at five globally distributed sites for several years. The program, which began in 1978, is divided into three parts associated with three changes in instrumentation: the Atmospheric Lifetime Experiment (ALE), which used Hewlett Packard HP5840 gas chromatographs; the Global Atmospheric Gases Experiment (GAGE), which used HP5880 gas chromatographs; and the present Advanced GAGE (AGAGE). AGAGE uses two types of instruments: a gas chromatograph with multiple detectors (GC-MD), and a gas chromatograph with mass spectrometric analysis (GC-MS). Beginning in January 2004, an improved cryogenic preconcentration system (Medusa) replaced the absorption-desorption module in the GC-MS systems at Mace Head and Cape Grim; this provided improved capability to measure a broader range of volatile perfluorocarbons with high global warming potentials. The Medusa GC-MS systems were subsequently used at other AGAGE stations (Trinidad Head, Barbados, American Samoa, Zeppelin, Jungfraujoch, and Goan) after the initial setup at Mace Head and Cape Grim. More information may be found on the AGAGE home page: https://agage.mit.edu/instruments.Data from the AGAGE and affiliated stations (total of 10 sites) between August 1993 and June 2022 are provided in “Agage_gcmd_gcms_data_2023_07_24.tar.gz” (compressed tar file). The metadata file has information on each station and currently released species. The standard scales used in archived species are listed in "AGAGE_scale_2023_v1.pdf". Additional information can be found on the AGAGE website (https://agage.mit.edu).

54 ENVIRONMENTAL SCIENCES↗

The dataset of in-situ measurements of chemically and radiatively important atmospheric gases from the Advanced Global Atmospheric Gas Experiment (AGAGE) and affiliated stations (2023R2)

In the ALE/GAGE/AGAGE global network program, continuous high frequency gas chromatographic measurements of four biogenic/anthropogenic gases (methane, CH4; nitrous oxide, N2O; hydrogen, H2; and carbon monoxide, CO) and several anthropogenic gases that contribute to stratospheric ozone destruction and/or to the greenhouse effect have been carried out at five globally distributed sites for several years. The program, which began in 1978, is divided into three parts associated with three changes in instrumentation: the Atmospheric Lifetime Experiment (ALE), which used Hewlett Packard HP5840 gas chromatographs; the Global Atmospheric Gases Experiment (GAGE), which used HP5880 gas chromatographs; and the present Advanced GAGE (AGAGE). AGAGE uses two types of instruments: a gas chromatograph with multiple detectors (GC-MD), and a gas chromatograph with mass spectrometric analysis (GC-MS). Beginning in January 2004, an improved cryogenic preconcentration system (Medusa) replaced the absorption-desorption module in the GC-MS systems at Mace Head and Cape Grim; this provided improved capability to measure a broader range of volatile perfluorocarbons with high global warming potentials. The Medusa GC-MS systems were subsequently used at other AGAGE stations (Trinidad Head, Barbados, American Samoa, Zeppelin, Jungfraujoch, and Goan) after the initial setup at Mace Head and Cape Grim. More information may be found on the AGAGE home page: https://agage.mit.edu/instruments.Data from the AGAGE and affiliated stations (total of 10 sites) between August 1993 and December 2022 are provided in “Agage_gcmd_gcms_data_2023_11_15.tar.gz” (compressed tar file). The metadata file has information on each station and currently released species. The standard scales used in archived species are listed in "AGAGE_scale_2023_v2.pdf". Additional information can be found on the AGAGE website (https://agage.mit.edu).

54 ENVIRONMENTAL SCIENCES↗

The dataset of in-situ measurements of chemically and radiatively important atmospheric gases from the Advanced Global Atmospheric Gas Experiment (AGAGE) and affiliated stations (2024R1)

In the ALE/GAGE/AGAGE global network program, continuous high frequency gas chromatographic measurements of four biogenic/anthropogenic gases (methane, CH4; nitrous oxide, N2O; hydrogen, H2; and carbon monoxide, CO) and several anthropogenic gases that contribute to stratospheric ozone destruction and/or to the greenhouse effect have been carried out at five globally distributed sites for several years. The program, which began in 1978, is divided into three parts associated with three changes in instrumentation: the Atmospheric Lifetime Experiment (ALE), which used Hewlett Packard HP5840 gas chromatographs; the Global Atmospheric Gases Experiment (GAGE), which used HP5880 gas chromatographs; and the present Advanced GAGE (AGAGE). AGAGE uses two types of instruments: a gas chromatograph with multiple detectors (GC-MD), and a gas chromatograph with mass spectrometric analysis (GC-MS). Beginning in January 2004, an improved cryogenic preconcentration system (Medusa) replaced the absorption-desorption module in the GC-MS systems at Mace Head and Cape Grim; this provided improved capability to measure a broader range of volatile perfluorocarbons with high global warming potentials. The Medusa GC-MS systems were subsequently used at other AGAGE stations (Trinidad Head, Barbados, American Samoa, Zeppelin, Jungfraujoch, and Goan) after the initial setup at Mace Head and Cape Grim. More information may be found on the AGAGE home page: https://agage.mit.edu/instruments.Data from the AGAGE and affiliated stations (total of 10 sites) between August 1993 and June 2023 are provided in “Agage_gcmd_gcms_data_2024_07_11.tar.gz” (compressed tar file). The metadata file has information on each station and currently released species. The standard scales used in archived species are listed in "AGAGE_scale_2024_v1.pdf". Additional information can be found on the AGAGE website (https://agage.mit.edu).Update: Dec. 4, 20241. The Cape Grim H2_PDD data are updated in this release ((H2_PDD values in previous release are wrong due to coding error). All other data in this release are the same as previous version ("Agage_gcmd_gcms.data.2024_07_11.tar.gz")2. The latest data are saved in "Agage_gcmd_gcms.data.2024_12_04.tar.gz"

54 ENVIRONMENTAL SCIENCES↗

Detection of scintillation light in noble gases with wavelength-shifting optical fibers

Wavelength-shifting (WLS) techniques enable particle detectors based on noble gases, whose scintillation light is predominantly emitted in the vacuum-ultraviolet. We investigate WLS fibers coated with tetraphenyl butadiene (TPB) for scintillation light detection in gaseous xenon and argon at pressures up to 8.5 bar, motivated by future high-pressure xenon time-projection chambers of the NEXT program. Two detector configurations are studied: an elongated high-pressure vessel with four PTFE panels equipped with WLS fibers read by temperature-stabilized SiPMs, and a compact box-shaped detector operated at 1 bar Xe with WLS fibers read out by PMTs. Both operate with continuous gas purification. The detector response is characterized using cosmic muons and alpha particles from a $^{241}$Am source. With the SiPM setup, we measure a light collection efficiency (LCE) of ${1.18 \pm 0.01~\mathrm{(sta.)}~^{+0.07}_{-0.09}~\mathrm{(sys.)}~\%}$ for xenon and ${1.07 \pm 0.01~\mathrm{(sta.)}~^{+0.06}_{-0.08}~\mathrm{(sys.)}~\%}$ for argon. With PMT readout, we measure a LCE of ${0.45 \pm 0.01~\mathrm{(sta.)} \pm 0.05~\mathrm{(sys.)}~\%}$ in xenon, in agreement with the SiPM result once photon detection efficiency is accounted for. Average scintillation waveforms in xenon and argon are studied to assess the time structure of the emitted light. Cosmic-muon measurements yield a mean energy required to produce a scintillation photon $45\pm7~\mathrm{(sta.)}~^{+4}_{-5}~\mathrm{(sys.)}~\mathrm{eV}$ at 1.5 bar, in agreement with the literature. The results demonstrate that TPB-coated WLS fiber systems can reliably detect scintillation light in high-pressure gaseous noble detectors, with a LCE representing an upper limit for realistic large-scale TPCs, where additional photon losses from materials and fiber attenuation are expected.

Soleti, S. R. [Donostia Intl. Phys. Ctr., San Seba↗

Hydrogen Detection Strategies to Support H2@SCALE - The NREL Sensor Laboratory

Hydrogen represents a major pathway to decarbonize and stabilize the national and international energy industry and select manufacturing markets. To facilitate the development of hydrogen markets, the US Department of Energy initiated H2@Scale to bring together stakeholders to advance affordable hydrogen production, transport, storage, and utilization to increase revenue opportunities in multiple energy sectors. One major impediment to hydrogen implementation is cost. To expedite the use of hydrogen in energy and other markets, the United States announced in 2021 the Hydrogen Shot, which seeks to reduce the cost of clean hydrogen by 80% to $1 per 1 kilogram in 1 decade ("1 1 1"). As the cost of hydrogen drops, new applications will emerge that will require unique configurations of existing equipment and infrastructure, and eventually lead to advances in the generation and utilization of hydrogen. As the hydrogen economy expands, sensors and detection methods will need to adapt to changing infrastructure demands to address the primary targets of health & safety, emissions monitoring, and process control. The NREL Sensor Laboratory is playing a pivotal role in advancing the use of hydrogen sensors and detection methodologies in each of these categories to support DOE's mission for safe and efficient utilization in emerging markets. Health & safety monitors are required to ensure that operators and facilities can react to unintended hydrogen releases, either as GH2, LH2, or as a constituent of blends (e.g., natural gas or ammonia). Current detection methodologies focus on safety applications to detect near its lower flammable limit (4 vol %), and typically include point sensors in applications such as fixed or mobile detectors (e.g., personal gas monitors). Methodologies amenable for area detection include acoustic, emerging optical imaging methods, and flame detectors. Comparable detection strategies can be utilized for emissions monitoring and quantization, however few methods can simultaneously cover both low (emissions) and high (health & safety) levels. Deployment of emission level detectors will be required to 1) reduce product loss through small but potentially significant leaks from an environmental or cost perspective, 2) reduce downtime of high demand systems by early identification of eminent system failures (leaks through pump or compressor seals indicative of impending failure), and 3) address potential emission monitoring requirements that may be set by regulating bodies. The first two points should be adopted by industry to reduce the cost-of-goods-sold. The third main category for hydrogen detection relates to process control and may be advantageous for many existing applications. Two main applications are emerging. For example, the purity requirements for hydrogen that is dispensed from refueling systems for hydrogen fuel cell electric vehicles (FCEV) is rigorously regulated by the Standard SAE J2719, which prescribes maximum allowable levels of multiple impurities in the hydrogen fuel and must be verified by a regulatory body. Hydrogen contaminant detectors (HCD) integrated to the fueling station can assure this compliance. HCDs must be able operate in 100% H2 backgrounds and be able to distinguish between multiple contaminants at low ppm to low ppb levels. Secondly, as a strategy to decarbonize the natural gas grid, there are proposals to blend hydrogen with natural gas. This blending will affect transport applications (pipeline infrastructure), stationary combustion systems (turbines), and consumer and commercial appliances. In the short-term, hydrogen levels up to 20% are proposed. Variations in the hydrogen level can have dramatic impact on the combustion process and on the potential response of safety sensors. These mixtures may be regulated so that the concentration at a delivery point must be monitored with high precision. However, routine maintenance may introduce background gases such as ambient air (with water) or maintenance gases (introduced with welding processes or adhesive outgassing.) Therefore, the detection methodology must be robust enough to recover or respond to various contaminants. Several reviews can be found in literature addressing sensing and detection technologies, including their limitations and applications. However, for most applications, limitations can be alleviated by combining various detection techniques either through system integration or implementation of machine learning methods (artificial intelligence). In this presentation, we will discuss several applications, highlight their current approach for hydrogen detection, and suggest detection strategies to supplement their limitations.

ENERGY STORAGE,HYDROGEN↗

DRiFT current mode, trigger settings and flexible detector specifications applied to scintillator arrays

MCNP radiation transport output is post-processed by DRiFT, a Detector Response Function Toolkit to simulate detailed nuclear instrumentation response. DRiFT can be used to assess the performance and potential limitations of scintillator, gas, and semiconductor detectors under a variety of simulated conditions not easily achievable in a laboratory setting. This work describes new updates in DRiFT for scintillator simulations which focus on the capability to simulate scintillators in current mode, an expansion of trigger options, and the ability to customize individual detector properties in a simulation. These improvements are designed to facilitate the ability to model large arrays of scintillator detectors with higher fidelity than was previously possible and are demonstrated in three examples. The first shows the difference between operating DRiFT in current and pulse mode. In the second example, which is intended to demonstrate deviations in individual detector performance, each detector has properties (PMT gain, optical transport, scintillation yield, etc.) that vary between detectors and are specified in DRiFT. A final example examines how DRiFT could be used to optimize digitizer settings in high rate measurements with split signals using the new common trigger option.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DRiFT Current Mode, Trigger Settings and Flexible Detector Specifications Applied to Scintillator Arrays

MCNP radiation transport output is post-processed by DRiFT, a Detector Response Function Toolkit to simulate detailed nuclear instrumentation response. DRiFT can be used to assess the performance and potential limitations of scintillator, gas, and semiconductor detectors under a variety of simulated conditions not easily achievable in a laboratory setting. This work describes new updates in DRiFT for scintillator simulations which focus on the capability to simulate scintillators in current mode, an expansion of trigger options, and the ability to customize individual detector properties in a simulation. These improvements are designed to facilitate the ability to model large arrays of scintillator detectors with higher fidelity than was previously possible and are demonstrated in three examples. The first shows the difference between operating DRiFT in current and pulse mode. In the second example, which is intended to demonstrate deviations in individual detector performance, each detector has properties (PMT gain, optical transport, scintillation yield, etc.) that vary between detectors and are specified in DRiFT. A final example examines how DRiFT could be used to optimize digitizer settings in high rate measurements with split signals using the new common trigger option.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Application of Indirect Quantification of 133mXe to Calibration of HPGe Detector

The INL Noble Gas Laboratory provides intercomparison samples for the noble gas analysis laboratories as part of the CTBTO PrepCom IMS. Xe-133m is one of the four relevant radionuclides in nuclear explosion monitoring. Without commercially available Xe-133m calibration standards laboratories must create and improve calibration methods. Improvements in calibration methods at the INL NGL benefit the CTBTO PrepCom through better certified values for Xe-133m intercomparison samples. Calibration of High Purity Germanium detectors for Xe-133m quantification is complicated by the coexistence of Xe-133 in samples under analysis. Xe-133 is typically produced in larger quantities, has higher gamma emission probabilities, and its gammas are detected more efficiently than Xe-133m. Xe-133m activity of samples can be indirectly inferred through the 133:133m activity ratio of a batch of material, and the Xe-133 counts in the assay of a small aliquot of the same material. This indirect quantification method can be leveraged to perform detector calibrations for quantification of Xe-133m. Calibrations can be performed by inferring the Xe-133m to certify the sample, and direct counting to determine detector efficiency. A comparison of method results will be shown.

133mXe↗

Solid Cherenkov detector for studying nucleosynthesis in inertial confinement fusion

Measuring gamma rays emitted from nuclear reactions gives insight into their nuclear structure. Notably, there are several nuclear reactions that produce gamma rays at ~1 MeV–3 MeV energies such as T( 4 He, γ) 7 Li, 4 He( 3 He, γ) 7 Be, and 12 C(p, γ) 13 N, which may solve questions lingering about big-bang nucleosynthesis and stellar nucleosynthesis. To observe 1 MeV–3 MeV gamma rays in an inertial confinement fusion system, a new style of the Cherenkov detector was developed using aerogel and fused silica as a Cherenkov medium. Utilizing the OMEGA laser facility, both aerogel and fused silica media were compared with the existing gas-medium Cherenkov detector to validate the concept. Furthermore, gamma ray measurements from high yield inertial confinement fusion implosions (deuterium–tritium and deuterium– 3 He) demonstrated that aerogel and fused silica were viable Cherenkov media, paving the way for a potential optimized detector to make these cross section measurements on OMEGA or the National Ignition Facility.

47 OTHER INSTRUMENTATION↗

Measurement of the Neutron Elastic Electromagnetic Form Factor Ratio at Large Momentum Transfer

Exploring nucleon structure is vital both for understanding its origin and existence as well as for the advancement of the sciences. It helps us answer key questions such as how quark and gluon dynamics create 99% of the nucleon mass. Electron- nucleon scattering has been widely used for precision studies of the nucleon and nuclear structure since the Nobel Prize winning investigations by Robert Hofstadter and collaborators in the 1950s. These studies provide information about the spatial charge and current densities of the nucleon in terms of the electromagnetic form factors. The form factors are functions of four momentum transfer squared (Q2). Extending the electromagnetic form factor measurements to higher Q2 plays a critical role in furthering the understanding of nucleon structure. This motivated the Super BigBite Spectrometer (SBS) program at Jefferson Lab. The open nature of the spectrometers and the direct line of sight from the target to the tracking detector locations in experimental setups such as SBS creates high levels of background at the detectors. This necessitates the use of tracking detectors with high rate capability and good position resolution. Gas Electron Multiplier (GEM) detectors are an excellent choice for tracking detectors in such experiments. Understanding the performance of the GEM detectors is important not just for SBS experiments but also for future high-luminosity experiments. This thesis reports the exploratory results from the measurement of the neutron elastic electromagnetic form factor ratio (Gn E/Gn M) at high momentum transfer. A longitudinally polarized electron beam was scattered off a polarized 3He target, used as an effective polarized neutron target. In this experiment, the polarized 3He target achieved a world record polarization weighted luminosity at a beam current of 45 µA. Double spin asymmetry of the scattered neutron events is used to extract the neutron form factor ratio. Measurements were taken at Q2 = 3.0, 6.8, 9.8 (GeV/c)2. The lowest Q2 measurement is in good agreement with the existing world data, and the higher-Q2 measurements extend the Q2 reach well beyond the existing world data and are expected to remain unmatched for a long time.

Gamage, Vimukthi Haththotuwa [Univ. of Virginia, C↗

Electronics integration for the GE2/1 and ME0 GEM detector systems for the CMS phase-2 muon system upgrade

Abstract The Large Hadron Collider is currently undergoing its High Luminosity upgrade, which is set to increase the instantaneous luminosity by about a factor of five. Consequently, the Compact Muon Solenoid experiment is upgrading its muon spectrometer to cope with the increased muon flux in the forward region. The GE2/1 triple-gas electron multiplier detector, which has recently entered the mass production phase, and the ME0 triple-GEM detector system, which is in the late prototyping phase, are undergoing electronics integration. These proceedings briefly discuss the frontend electronics for the GE2/1 and ME0 detector systems, the electronics integration testing process, and the future plans for the frontend electronics of these two detector systems by the CMS GEM collaboration.

Instruments & Instrumentation↗

The Vacuum Cherenkov Detector (VCD) for γ-ray measurements in inertial confinement fusion experiments

Inertial confinement fusion experiments at both the National Ignition Facility (NIF) and the Laboratory for Laser Energetics OMEGA laser facility currently utilize Cherenkov detectors, with fused silica as the Cherenkov medium. At the NIF, the Quartz Cherenkov Detectors improve the precision of neutron time-of-flight measurements; and at OMEGA, the Diagnostic for Areal Density provides measurements of capsule shell areal densities. An inherent property of fused silica is the radiator’s relatively low energy threshold for Cherenkov photon production (E threshold < 1 MeV), making it advantageous over gas-based Cherenkov detectors for experiments requiring low-energy γ detection. The Vacuum Cherenkov Detector (VCD) has been specifically designed for efficient detection of low energy γ’s. Its primary use is in implosion experiments, which will study reactions relevant to stellar and big-bang nucleosynthesis, such as T( 4 He,γ) 7 Li, 4 He( 3 He,γ) 7 Be, and 12 C(p,γ) 13 N. Further, the VCD is compatible with LLE’s standard Ten-Inch Manipulator diagnostic insertion module. This work will outline the design and characterization of the VCD as well as provide results from recent experiments conducted at the OMEGA laser facility.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Technical Assistance for RingIR Aerosol Penetration Study with RingIR

Sandia provided technical assistance to RingIR to test and evaluate of the RingIR molecular detector. The detector can identify gas phase species using molecular fingerprinting and has potential application for SARS-CoV-2 detection in near real time. As part of the development process Sandia will utilize the biological aerosol test bed deployed at the Aerosol Complex to evaluate the penetration of MS2 bacteriophage aerosol through the RingIR system. The objective of this project is to provide experimentally derived measurements of the RingIR molecular detector penetration efficiency, including external exhaust filter for mitigation of exhaust aerosol and operation using MS2 bacteriophage as a biological surrogate to the SARS-CoV-2 virus.

59 BASIC BIOLOGICAL SCIENCES↗

Real-Time Monitoring of Gas-Phase and Dissolved CO 2 Using a Mixed-Matrix Composite Integrated Fiber Optic Sensor for Carbon Storage Application

Novel chemical sensors that improve detection and quantification of CO 2 are critical to ensuring safe and cost-effective monitoring of carbon storage sites. Fiber optic (FO) based chemical sensor systems are promising field-deployable systems for real-time monitoring of CO 2 in geological formations for long-range distributed sensing. Here, a mixed-matrix composite integrated FO sensor system was developed with a purely optical readout that reliably operates as a detector for gas-phase and dissolved CO 2 . A mixed-matrix composite sensor coating consisting of plasmonic nanocrystals and hydrophobic zeolite embedded in a polymer matrix was integrated on the FO sensor. The mixed-matrix composite FO sensor showed excellent reversibility/stability in a high humidity environment and sensitivity to gas-phase CO 2 over a large concentration range. This remarkable sensing performance was enabled by using plasmonic nanocrystals to significantly enhance the sensitivity and a hydrophobic zeolite to effectively mitigate interference from water vapor. The sensor exhibited the ability to sense CO 2 in the presence of other geologically relevant gases, which is of importance for applications in geological formations. A prototype FO sensor configuration which possesses a robust sensing capability for monitoring dissolved CO 2 in natural water was demonstrated. Reproducibility was confirmed over many cycles, both in a laboratory setting and in the field. More importantly, we demonstrated on-line monitoring capabilities with a wireless telemetry system, which transferred the data from the field to a website. The combination of outstanding CO 2 sensing properties and facile coating processability makes this mixed-matrix composite FO sensor a good candidate suitable for practical carbon storage applications.

54 ENVIRONMENTAL SCIENCES↗

Monolayer Sc 2 CF 2 as a Potential Selective and Sensitive NO 2 Sensor: Insight from First-Principles Calculations

Two-dimensional materials with excellent surface–volume ratios and massive reaction sites recently have been receiving attention for gas sensing. With first-principles calculations, we explored the performance of monolayer Sc 2 CF 2 as a gas sensor. We investigated how molecule adsorption affects its electronic structure and optical properties. It is found that a large charge transfer quantity happens between Sc 2 CF 2 and NO 2 , which results from the fact that the lowest unoccupied molecular orbital (LUMO) of NO 2 is below the valence band maximum (VBM) of Sc 2 CF 2 . Moreover, the MD simulation shows that NO 2 can adsorb on the Sc 2 CF 2 surface stably at room temperature. We explored the effect of biaxial strain on the adsorption energy and charge transfer quantity of each system, and the results show that the biaxial strain can enhance both the adsorption energy and charge transfer quantity of the NO 2 system and thus can improve the sensitivity of Sc 2 CF 2 in detecting the NO 2 molecule. Furthermore, we investigated the adsorption behavior and charge transfer of polar polyatomic molecules at the Sc 2 CF 2 surface with h-BN as a substrate, and the results demonstrate that the h-BN substrate can hardly modify the main results. Our result predicts that Sc 2 CF 2 can be a promising selective and sensitive sensor to detect the NO 2 molecule, and could also give a theoretical guide for other terminated MXenes used for gas sensors or detectors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fission Gas Monitoring System Efficiency Calibration Summary Report

The Fission Gas Monitoring System was designed to work in conjunction with the Fuel Accident Condition Simulator Furnace and is used to measure fission gas releases during post-irradiation fuel heating tests. A high-purity helium sweep gas is swept past the heated fuel sample in the furnace and routed to a fission gas monitoring system, which cryrogenically traps the krypton (Kr) and xenon (Xe) fission gases. As the radioactive species of the trapped gas decays, high-purity germanium detectors monitor the amount of fission gas in each trap. The primary fission product present in this test is 85Kr, which has a 10.76-year half-life. The presence of 85Kr indicates particle defects and iodine release. There is also the potential for re-irradiating the fuel compacts in the Neutron Radiography Reactor in the Hot Fuel Examination Facility basement. With re-irradiation, it is possible to have xenon fission gas present, specifically 133Xe, which has a 5.243-day half-life. Re-irradiation also produces 131I, which is important for design-basis accidents and regulatory licensing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

RingIR AG-4000 Testing

The AG-4000 detector can identify gas phase species using molecular fingerprinting and has potential application for SARS-CoV-2 detection in near real time. As part of the development process Sandia will utilize the biological aerosol test bed deployed at the Aerosol Complex to evaluate the penetration of MS2 bacteriophage aerosol through the Ring IR system. The objective of this project is to provide experimentally derived measurements of the RingIR AG-4000 penetration efficiency, including external exhaust filter for mitigation of exhaust aerosol and operation using MS2 bacteriophage as a biological surrogate to the SARS-CoV-2 virus.

60 APPLIED LIFE SCIENCES↗

Chemical ionization mass spectrometry utilizing benzene cations for measurements of volatile organic compounds and nitric oxide

We evaluate the capability of chemical ionization mass spectrometry (CIMS) using benzene cations as reagent ions (benzene CIMS) for detecting atmospheric trace gases. We characterize the ionization pathways and product ion distributions for 27 analytes spanning diverse chemical classes. To interpret the complex ion chemistry involving two reagent ions (C 6 H$^{+}_{6}$ and (C 6 H 6 )$^{+}_{2}$) and multiple ionization pathways (charge transfer, proton transfer, adduct formation, and hydride abstraction), we introduce a thermodynamics-based framework that classifies analytes into three categories based on their ionization energy (IE), relative to those of benzene monomer (9.24 eV) and dimer (8.69 eV). Each class exhibits distinct ionization mechanisms and product ions. Analytes with IE smaller than 8.69 eV (low IE) undergo charge transfer with both reagent ions; analytes with IE between 8.69 and 9.24 eV (mid IE) undergo charge transfer with C 6 H$^{+}_{6}$ and potential adduct formation with (C 6 H 6 )$^{+}_{2}$; analytes with IE larger than 9.24 eV (high IE) could undergo adduct formation, proton transfer, or hydride abstraction. Analytes within each class also show similar sensitivity, enabling sensitivity estimation for compounds lacking calibration standards. In addition to volatile organic compounds (VOCs), benzene CIMS detects nitric oxide (NO) with a detection limit of 5 pptv for 1 min integration time, exceeding the performance of most commercial NOx analyzers. Field deployments in Chicago and St. Louis demonstrate good agreement with reference NO measurements. Isoprene measurements show good agreement with a co-located gas chromatography–photoionization detector (GC-PID) in St. Louis, but exhibit substantial positive bias in Chicago, likely due to interferences from anthropogenic VOCs in the polluted urban environment. These results highlight the potential of benzene CIMS for concurrent measurements of NO, VOCs, and their oxidation products using a single instrument, while also underscoring challenges in complex atmospheric conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗