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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 OSTI2025

Experimental studies of high-temperature thermal dissociation of iso-propanol

iso-Propanol is an important biofuel for transportation and industrial applications, as well as a canonical compound for understanding alcohol reaction chemistry. There are few studies of the thermal decomposition of iso-propanol, hence the objective of this work was to investigate the mechanism of iso-propanol pyrolysis at high-temperature conditions. Shock tube studies were used to investigate the thermal decomposition of iso-propanol and identify the dominant reaction pathways and the intermediate species present in the temperature range of 1395–2053 K and at pressures of 0.3–4 bar. Time-resolved mass spectra were obtained from pyrolysis experiments in shock tube/mass spectrometer apparatuses using electron impact ionization or synchrotron vacuum ultraviolet photoionization. The relative concentrations of the intermediate species were used to identify the dominant reaction channels. iso-Propanol dissociated by water loss to propene and by elimination of a methyl radical yielding a 1-hydroxyethyl radical at the conditions studied. The time-dependent mass spectra allowed secondary products to be identified along with the orders of appearance. Notably, peaks at m/z = 50 and 52 were observed providing insight into secondary reactions. These features have not been previously reported in propanol-pyrolysis literature.

Kim, John H. [Univ. of Michigan, Ann Arbor, MI (Un↗
DOE OSTI2025

The Power of Many: An Ensemble Approach to Spectral Similarity

Quantifying the similarity between two mass spectra─a known reference mass spectrum and an unidentified sample mass spectrum─is at the heart of compound identification workflows in gas chromatography–mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. In conclusion, the resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.

Carbohydrates↗
DOE OSTI2020

Search for new non-resonant phenomena in high-mass dilepton final states with the ATLAS detector

A search for new physics with non-resonant signals in dielectron and dimuon final states in the mass range above 2 TeV is presented. This is the first search for non-resonant signals in dilepton final states at the LHC to use a background estimate from the data. The data, corresponding to an integrated luminosity of 139 fb –1 , were recorded by the ATLAS experiment in proton-proton collisions at a center-of-mass energy of √s = 13 TeV during Run 2 of the Large Hadron Collider. The benchmark signal signature is a two-quark and two-lepton contact interaction, which would enhance the dilepton event rate at the TeV mass scale. To model the contribution from background processes a functional form is fit to the dilepton invariant-mass spectra in data in a mass region below the region of interest. It is then extrapolated to a high-mass signal region to obtain the expected background there. No significant deviation from the expected background is observed in the data. Upper limits at 95% CL on the number of events and the visible cross-section times branching fraction for processes involving new physics are provided. Observed (expected) 95% CL lower limits on the contact interaction energy scale reach 35.8 (37.6) TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Spectra and mean multiplicities of $π^-$ in central 40 Ar+ 45 Sc collisions at 13A, 19A, 30A, 40A, 75A and 150A Ge V / c beam momenta measured by the NA61/SHINE spectrometer at the CERN SPS

The physics goal of the strong interaction program of the NA61/SHINE experiment at the CERN Super Proton Synchrotron (SPS) is to study the phase diagram of hadronic matter by a scan of particle production in collisions of nuclei with various sizes at a set of energies covering the SPS energy range. This paper presents differential inclusive spectra of transverse momentum, transverse mass and rapidity of π - mesons produced in central 40 Ar+ 45 Sc collisions at beam momenta of 13A, 19A, 30A, 40A, 75A and 150A Ge V /c. Energy and system size dependence of parameters of these distributions – mean transverse mass, the inverse slope parameter of transverse mass spectra, width of the rapidity distribution and mean multiplicity – are presented and discussed. Furthermore, the dependence of the ratio of the mean number of produced pions to the mean number of wounded nucleons on the collision energy was derived. The results are compared to predictions of several models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Improving Signal to Noise Ratios in Ion Mobility Spectrometry and Structures for Lossless Ion Manipulations (SLIM) using a High Dynamic Range Analog-to-Digital Converter

Signal digitization is a commonly overlooked part of ion mobility-mass spectrometry (IMS-MS) workflows, yet it is a significant contributor for determining signal-to-noise ratios and MS resolution. Here we report on the integration of a 2 GS/s, 14-bit ADC with a structures for lossless ion manipulations (SLIM)-IMS-MS and compare the performance to a commonly used 8-bit ADC. The 14-bit ADC provided an effective reduction in digitized noise by factor of ~6, owing largely to the use of smaller bit sizes. The low baseline allowed the threshold voltage levels to be set very close to the MCP baseline voltage, allowing for as much signal to be acquired as possible without causing overloading or excessive digitization of MCP baseline noise. Analyses of Agilent tuning mixture ions and a complex mixture of heavy labeled phosphopeptides showed that the 14-bit ADC (compared to the 8-bit ADC) provided a modest signal-to-noise increase (~1.5 to 2-fold) for high intensity ions, such as the Agilent tuning mixture ions and the 2+ and 3+ charge states of many phosphopeptide constituents. However, signal enhancements were as much as 10-fold for low intensity ions, and the 14-bit ADC enabled discernable signal intensities otherwise lost using an 8-bit digitizer. Additionally, the 14-bit ADC required ~14-fold fewer mass spectra to be averaged to produce a mass spectrum with similar S/N as the 8-bit ADC under identical conditions, potentially providing an order of magnitude higher measurement throughput. The high resolution, low baseline, and fast speed of the new 14-bit ADC enables high performance digitization of MS, IMS-MS, and SLIM-IMS-MS spectra, and allows a much fuller picture of analyte profiles in complex mixtures to be acquired.

data acquisition, digitization, ion mobility spect↗
DOE OSTI2024

Machine Learning Correlation of Electron Micrographs and ToF-SIMS for the Analysis of Organic Biomarkers in Mudstone

The spatial distribution of organics in geological samples can be used to determine when and how these organics were incorporated into the host rock. Mass spectrometry (MS) imaging can rapidly collect a large amount of data, but ions produced are mixed without discrimination, resulting in complex mass spectra that can be difficult to interpret. Here, we apply unsupervised and supervised machine learning (ML) to help interpret spectra from time-of-flight-secondary ion mass spectrometry (ToF-SIMS) of an organic-carbon-rich mudstone of the Middle Jurassic of England (UK). It was previously shown that the presence of sterane molecular biomarkers in this sample can be detected via ToF-SIMS (Pasterski, M. J. et al., Astrobiology 2023, 23, 936). We use unsupervised ML on scanning electron microscopy–electron dispersive spectroscopy (SEM-EDS) measurements to define compositional categories based on differences in elemental abundances. We then test the ability of four ML algorithms─k-nearest neighbors (KNN), recursive partitioning and regressive trees (RPART), eXtreme gradient boost (XGBoost), and random forest (RF)─to classify the ToF-SIM spectra using (1) the categories assigned via SEM-EDS, (2) organic and inorganic labels assigned via SEM-EDS, and (3) the presence or absence of detectable steranes in ToF-SIMS spectra. In terms of predictive accuracy and balanced accuracy, KNN was the best performing model and RPART the worst. The feature importance, or the specific features of the ToF-SIM spectra used by the models to make classifications, cannot be determined for KNN, preventing posthoc model interpretation. Nevertheless, the feature importance extracted from the other models was useful for interpreting spectra. In conclusion, we determined that some of the organic ions used to classify biomarker containing spectra may be fragment ions derived from kerogen which is abundant in this mudstone sample.

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

Direct Experimental Observation of the Tetrabromine Cluster Br 4 by Synchrotron Photoionization Mass Spectrometry

We present a first spectroscopic characterization of the homoatomic polyhalogen tetrabromine, Br 4 , in the gas phase. Photolysis of CHBr 3 at 248 nm is used to generate atomic bromine radicals in a flow tube reactor. Resulting combination products are detected by photoionization mass spectrometry at the Advanced Light Source of the Lawrence Berkeley National Laboratory. Interpretation of the experimental mass spectra is informed by calculated adiabatic ionization energies carried out at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ//cam-B3LYP/6-311++g** levels of theory. Tunable VUV synchrotron radiation enables the collection of the mass-selected photoionization spectra by which Br 4 is assigned using Franck-Condon simulations of a Br 2 dimer with a stretched tetrahedral geometry.

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

High-dimensional isotomics, part 2: Observations of over 100 constraints on methionine's isotome

The abundances of different isotopic forms of a compound, or isotopologues, will vary based on its physical and chemical history. The number of isotopologues increases combinatorically with the size of a molecule, and even small molecules such as amino acids have thousands of potentially observable isotopic variants. However, due to the analytical challenges of separating and observing isotopologues, only a few dimensions of isotopic diversity are routinely measured. Overcoming these challenges requires both an experimental method to observe many isotopic properties and a theoretical framework for interpreting these experiments. In Part 1, we presented such a theoretical framework; here, we demonstrate an experimental method, which we apply to methionine. Our approach uses a Q Exactive HF Orbitrap to perform several “M + N experiments”, where a sample is ionized, a subset of its isotopologues with cardinal mass N daltons greater than the unsubstituted isotopologue is selected and fragmented, and the proportions of all detectable isotopic forms of those fragment ions are quantified. We perform M + 1, M + 2, M + 3, and M + 4 experiments of a methionine sample and standard where the sample has a 100 ‰ enrichment of 13C at the methyl carbon relative to the natural 13C abundance at that position in the standard, and is otherwise identical to the standard. We observe isotopic forms of 8 fragment ion species for each version of the M + N experiment. With the assistance of a forward model of expected mass spectra, we identify isotopic peaks for each fragment ion based on observed mass and abundance, screen these for data quality, and quantify abundances for 146 unique isotopic peaks at precisions of ≈ 0.3–3 ‰. We present our direct observations and use them to reconstruct the concentrations of 19 individual singly, doubly, and triply-substituted isotopologues; doing so gives fewer constraints and broader error bars than working with the direct observations, but may be more interpretable for some applications. We also examine possibilities for measuring additional peaks, which are primarily limited by the detection limit of the Orbitrap-IRMS method. We then suggest some possible uses of our direct measurements for chemical forensics and hypothesis testing. Furthermore, our results demonstrate the diversity of isotopic constraints currently observable and interpretable for organic molecules.

58 GEOSCIENCES↗
DOE OSTI2023

Ion Mobility – Mass Spectrometry Rapid Imaging of Special Nuclear Materials

Robot Nose will use new fast data throughput methods and experience with laser microfocus to dramatically improve the speed and spatial resolution of an established instrument, making it a useful tool for imaging special nuclear materials (SNM). Mass spectrometry imaging instruments have traditionally been too slow and mass alone is generally an insufficient measurement for organic analyses. This situation was markedly improved by Ionwerks Inc., who pioneered the combination of ion mobility with mass spectrometry imaging. In 2D mobility-mass plots, clearly identifiable trend lines can be selected and reduced to 1D mass spectra without isobaric interferences. This is a major advantage over other imaging mass spectrometers that generally cannot distinguish isobars without custom-built lasers or high voltage accelerators. Special nuclear material (SNM) contains substantial fissile isotopes, particularly 233U, 235U, and 239Pu. A complete forensic analysis of SNM therefore requires quantitative isotopic measurement – often through some form of mass spectrometry. SNM contaminated with inclusions such as pollen grains can help identify its prior locations. The project team is presently working on an approach to allow rapid screening of 1-3 cm diameter thin samples of such material.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Search for physics beyond the standard model in multilepton final states in proton-proton collisions at $\sqrt{s} =$ 13 TeV

A search for physics beyond the standard model in events with at least three charged leptons (electrons or muons) is presented. The data sample corresponds to an integrated luminosity of 137 fb$^{−1}$ of proton-proton collisions at $ \sqrt{s} $ = 13 TeV, collected with the CMS detector at the LHC in 2016–2018. The two targeted signal processes are pair production of type-III seesaw heavy fermions and production of a light scalar or pseudoscalar boson in association with a pair of top quarks. The heavy fermions may be manifested as an excess of events with large values of leptonic transverse momenta or missing transverse momentum. The light scalars or pseudoscalars may create a localized excess in the dilepton mass spectra. The results exclude heavy fermions of the type-III seesaw model for masses below 880 GeV at 95% confidence level in the scenario of equal branching fractions to each lepton flavor. This is the most restrictive limit on the flavor-democratic scenario of the type-III seesaw model to date. Assuming a Yukawa coupling of unit strength to top quarks, branching fractions of new scalar (pseudoscalar) bosons to dielectrons or dimuons above 0.004 (0.03) and 0.04 (0.03) are excluded at 95% confidence level for masses in the range 15–75 and 108–340 GeV, respectively. These are the first limits in these channels on an extension of the standard model with scalar or pseudoscalar particles.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Noble dark matter: Surprising elusiveness of dark baryons

Dark matter could be a baryonic composite of stronglyc upled constituents transforming under SU⁡(2) 𝐿 . We classify the SU⁡(2) 𝐿 representations of baryons in a class of simple confining dark sectors and find that the lightest state can be a pure singlet or a singlet that mixes with other neutral components of SU⁡(2) 𝐿 representations, which strongly suppresses the dark matter candidate’s interactions with the Standard Model. We focus on models with a confining SU⁡(𝑁 𝑐 ) and heavy dark quarks constituting vectorlike 𝑁 𝑓 -plet of SU⁢(2) 𝐿 . For benchmark 𝑁 𝑐 and 𝑁 𝑓 , we calculate baryon mass spectra, incorporating electroweak gauge boson exchange in the nonrelativistic quark model, and demonstrate that above TeV mass scales, dark matter is dominantly a singlet state. The combination of this singlet nature with the recently discovered ℋ-parity results in an inert state analogous to noble gases, hence we coin the term noble dark matter. Our results can be understood in the nonrelativistic effective theory that treats the dark baryons as elementary states, where we find singlets accompanying triplets, 5-plets, or more exotic representations. This generalization of WIMP-like theories is more difficult to find or rule out than dark matter models that include only a single SU⁡(2) 𝐿 multiplet (such as a wino), motivating new searches in colliders and a reanalysis of direct and indirect detection prospects in astrophysical observations.

dark matter direct detection↗
DOE OSTI2022

Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurements

The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the locations of individual ion hits on a detector are created showing how ions cluster together into spots according to their cyclotron frequency. Ideal data sets would consist of a single, 2D-spherical spot with no other noise, but in practice data sets typically contain multiple spots, non-spherical spots, or significant noise, all of which can make determining the locations of spot centers non-trivial. A method for assigning groups of ions to their respective spots and determining the spot centers is therefore essential for further improving precision and confidence in PI-ICR experiments. Here, we present the class of Gaussian mixture model (GMM) clustering algorithms as an optimal solution. We show that on simulated PI-ICR data, several types of GMM clustering algorithms perform better than other clustering algorithms over a variety of typical scenarios encountered in PI-ICR. The mass spectra of 163Gd, 163 mGd, 162 Tb, and 162 mTb measured using PI-ICR at the Canadian Penning trap mass spectrometer were checked using GMMs, producing results that were in close agreement with the previously published values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Supersymmetry with scalar sequestering

Supersymmetric models with a strongly interacting superconformal hidden sector (HS) may drive soft supersymmetry (SUSY) breaking scalar masses, bilinear soft term B μ and Higgs combinations m H u , d 2 + μ 2 to small values at some intermediate scale, leading to unique sparticle mass spectra along with possibly diminished fine-tuning in spite of a large superpotential μ parameter. We set up a computer code to calculate such spectra, which are then susceptible to a variety of constraints: (1) possible charge-or-color breaking (CCB) minima in the scalar potential, (2) unbounded from below (UFB) scalar potential, (3) improper electroweak symmetry breaking, (4) a charged or sneutrino lightest SUSY particle (LSP), (5) generating m h ∼ 125 GeV , (6) consistency with LHC sparticle mass limits, and (7) naturalness. We find this bevy of constraints leaves little or no viable parameter space for the case where hidden sector dynamics dominates minimal supersymmetric standard model (MSSM) running, even for the case of nonuniversal gaugino masses. For the case with moderate HS running with comparable MSSM running, and with universal gaugino masses, then the fine-tuning is ameliorated, but nonetheless remains high. Viable spectra with moderate HS running and with low fine-tuning and large μ can be found for nonuniversal gaugino masses. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Veneziano variations: how unique are string amplitudes?

String theory offers an elegant and concrete realization of how to consistently couple states of arbitrarily high spin. But how unique is this construction? In this paper we derive a novel, multi-parameter family of four-point scattering amplitudes exhibiting i) polynomially bounded high-energy behavior and ii) exchange of an infinite tower of high-spin modes, albeit with a finite number of states at each resonance. These amplitudes take an infinite-product form and, depending on parameters, exhibit mass spectra that are either unbounded or bounded, thus corresponding to generalizations of the Veneziano and Coon amplitudes, respectively. For the bounded case, masses converge to an accumulation point, a peculiar feature seen in the Coon amplitude but more recently understood to arise naturally in string theory [1]. Importantly, our amplitudes contain free parameters allowing for the customization of the slope and offset of the spin-dependence in the Regge trajectory. We compute all partial waves for this multi-parameter class of amplitudes and identify unitary regions of parameter space. For the unbounded case, we apply similar methods to derive new deformations of the Veneziano and Virasoro-Shapiro amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Microstructural features and deuterium diffusion in lithium penta-aluminate pellets under He + and D + ion irradiation

Lithium (Li) penta-aluminate (LiAl 5 O 8 ) is investigated as a potential tritium (T) breeding material, with a focus on microstructural response to ion irradiation and deuterium (D) diffusion behavior. Under high-fluence ion irradiation (2 x 10 17 (He + +D + )/cm 2 ) at 773 K, LiAl 5 O 8 exhibits significant disorder on the Li sublattice, as revealed by atomic-resolution scanning transmission electron microscopy, while the Al and O sublattices remain stable, demonstrating strong resistance to structural amorphization. Irradiation induces the formation of platelet-shaped antiphase boundaries (APBs), which may serve as effective D trapping sites. Atom probe tomography suggests the presence of 6 LiD clusters in the mass spectra, though definite conclusions regarding APB composition are hindered by signal overlap and limited data statistics. Time-of-flight secondary ion mass spectrometry reveals that D retention approaches to saturation at 3 x 10 17 (He + +D + )/cm 2 . Isothermal and isochronal annealing studies determine an average diffusivity of 1.6 x 10 -13 at 773 K and an effective activation energy of 0.8 ± 0.1 eV for D migration. Compared to γ-LiAlO 2 , LiAl 5 O 8 demonstrates superior irradiation resistance, minimal Li loss, and enhanced D retention, underscoring its potential as a durable breeder material for T production. In conclusion, these findings provide key insights into the microstructural evolution, defect dynamics, and D retention mechanisms in LiAl 5 O 8 under reactor-relevant conditions.

42 ENGINEERING↗
DOE OSTI2021

Hydroxymethanesulfonate (HMS) Formation during Summertime Fog in an Arctic Oil Field

Hydroxymethanesulfonate (HMS) is produced in the aqueous-phase reaction of formaldehyde (HCHO) and sulfur dioxide (SO 2 ) and has been proposed as a significant contributor to midlatitude wintertime pollution events. In this work, we report HMS detection within submicrometer atmospheric aerosols during frequent late summer, regional fog events in an Arctic oil field. The number fraction of individual particles containing HMS increased during fog periods, consistent with aqueous-phase formation. The single-particle mass spectra showed the primary particle signature (oil field emissions), plus secondary oxidized organics and sulfate, consistent with aqueous-phase processing. HMS mass concentrations ranged from below the ion chromatography limit of detection (0.3 ng/m 3 ) to 1.6 ng/m 3 , with sulfate concentrations of 37-222 ng/m 3 . HCHO and SO 2 measurements suggest that the fog HMS production rate is ~10 times higher in the oil fields than in the upwind Beaufort Sea. Aqueous-phase reactions of local oil field emissions during frequent summertime regional fog events likely have downwind impacts on Arctic aerosol composition. The potential for fog-based HMS production was estimated to be an order of magnitude higher in Fairbanks and Anchorage, AK, than in the oil fields and may explain the missing organosulfate source contributing to Fairbanks air quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Estimating Large Global Significances with a New Monte Carlo Extrapolation Method

In particle physics, it is needed to evaluate the possibility that excesses of events in mass spectra are due to statistical fluctuations as quantified by the standards of local and global significances. Without prior knowledge of a particle’s mass, it is especially critical to estimate its global significance. The usual approach is to count the number of times a significance limit is exceeded in a collection of simulated Monte Carlo (MC) “toy experiments”. To demonstrate this conventional method for global significance, we performed simulation studies according to a recent Compact Muon Solenoid (CMS) result to show its effectiveness. However, this counting method is not practical for computing large global significances. To address this problem, we developed a new “extrapolation” method to evaluate the global significance. We compared the global significance estimated by our new method with that of the conventional approach, and verified its feasibility and effectiveness. This method is also applicable for cases where only small toy MC samples are available. In this approach, the significance is calculated based on p-values, assuming symmetrical Gaussian distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

ENVnet provides a global molecular resource of dissolved organic matter

Dissolved organic matter (DOM) is an important component of Earth's carbon cycle and one of the planet's most chemically diverse pools, yet the molecular structures of its constituents remain largely unresolved. This limitation has hindered our ability to link DOM composition to microbial processes and ecosystem function. Here we present ENVnet, a global molecular repository built from tandem mass spectrometry data collected across 13 terrestrial and aquatic environment types, including 419 newly generated samples that expand publicly available DOM metabolomics data and cover previously underrepresented environments. By computationally deconvolving chimeric mass spectra, a longstanding challenge in environmental metabolomics, we recover high-quality fragmentation data for >22,000 distinct molecular features (defined by a specific precursor mass and fragmentation pattern). Using ENVnet, we uncover conserved and environment-specific molecular patterns in DOM composition and underlying biogeochemical processes. We also use molecular features encoded in ENVnet to train predictive models of DOM persistence, allowing molecular-level assessment of microbial turnover in independent systems.

54 ENVIRONMENTAL SCIENCES↗