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DOE OSTI2024

Trace benzene capture by decoration of structural defects in metal–organic framework materials

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti 8 O 8 (OH) 4 (BDC) 6 where H 2 BDC is 1,4-benzenedicarboxylic acid). At 298 K, MIL-125-Zn exhibits a benzene uptake of 7.63 mmol g −1 at 1.2 mbar and 5.33 mmol g −1 at 0.12 mbar, and breakthrough experiments confirm the removal of trace benzene (from 5 to <0.5 ppm) from air (up to 111,000 min g −1 of metal–organic framework), even after exposure to moisture. The binding of benzene to the defect and open Zn(II) sites at low pressure has been visualized by diffraction, scattering and spectroscopy. This work highlights the importance of fine-tuning pore chemistry for designing adsorbents for the removal of air pollutants.

Chemistry↗

DOE OSTI2022

Year-round trace gas measurements in the central Arctic during the MOSAiC expedition

Despite the key role of the Arctic in the global Earth system, year-round in-situ atmospheric composition observations within the Arctic are sparse and mostly rely on measurements at ground-based coastal stations. Measurements of a suite of in-situ trace gases were performed in the central Arctic during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition. These observations give a comprehensive picture of year-round near-surface atmospheric abundances of key greenhouse and trace gases, i.e., carbon dioxide, methane, nitrous oxide, ozone, carbon monoxide, dimethylsulfide, sulfur dioxide, elemental mercury, and selected volatile organic compounds (VOCs). Redundancy in certain measurements supported continuity and permitted cross-evaluation and validation of the data. This paper gives an overview of the trace gas measurements conducted during MOSAiC and highlights the high quality of the monitoring activities. In addition, in the case of redundant measurements, merged datasets are provided and recommended for further use by the scientific community.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Soil gas probes for monitoring trace gas messengers of microbial activity

Abstract Soil microbes vigorously produce and consume gases that reflect active soil biogeochemical processes. Soil gas measurements are therefore a powerful tool to monitor microbial activity. Yet, the majority of soil gases lack non-disruptive subsurface measurement methods at spatiotemporal scales relevant to microbial processes and soil structure. To address this need, we developed a soil gas sampling system that uses novel diffusive soil probes and sample transfer approaches for high-resolution sampling from discrete subsurface regions. Probe sampling requires transferring soil gas samples to above-ground gas analyzers where concentrations and isotopologues are measured. Obtaining representative soil gas samples has historically required balancing disruption to soil gas composition with measurement frequency and analyzer volume demand. These considerations have limited attempts to quantify trace gas spatial concentration gradients and heterogeneity at scales relevant to the soil microbiome. Here, we describe our new flexible diffusive probe sampling system integrated with a modified, reduced volume trace gas analyzer and demonstrate its application for subsurface monitoring of biogeochemical cycling of nitrous oxide (N 2 O) and its site-specific isotopologues, methane, carbon dioxide, and nitric oxide in controlled soil columns. The sampling system observed reproducible responses of soil gas concentrations to manipulations of soil nutrients and redox state, providing a new window into the microbial response to these key environmental forcings. Using site-specific N 2 O isotopologues as indicators of microbial processes, we constrain the dynamics of in situ microbial activity. Unlocking trace gas messengers of microbial activity will complement -omics approaches, challenge subsurface models, and improve understanding of soil heterogeneity to disentangle interactive processes in the subsurface biome.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2022

Quantifying fish otolith mineralogy for trace-element chemistry studies

Otoliths are frequently used to infer environmental conditions or fish life history events based on trace-element concentrations. However, otoliths can be comprised of any one or combination of the three most common polymorphs of calcium carbonate - aragonite, calcite, and vaterite - which can affect the ecological interpretation of otolith trace-element results. Previous studies have reported heterogeneous calcium carbonate compositions between left and right otoliths but did not provide quantitative assessments of polymorph abundances. In this study, neutron diffraction and Raman spectroscopy were used to identify and quantify mineralogical compositions of Chinook salmon Oncorhynchus tshawytscha otolith pairs. We found mineralogical compositions frequently differed between otoliths in a pair and accurate calcium carbonate polymorph identification was rarely possible by visual inspection alone. The prevalence of multiple polymorphs in otoliths is not well-understood, and future research should focus on identifying otolith compositions and investigate how variations in mineralogy affect trace-element incorporation and potentially bias environmental interpretations.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Correction and verification of x-ray imaging crystal spectrometer analysis on Wendelstein 7-X through x-ray ray tracing

X-ray ray tracing is used to develop ion-temperature corrections for the analysis of the X-ray Imaging Crystal Spectrometer (XICS) used at Wendelstein 7-X (W7-X) and perform verification on the analysis methods. The XICS is a powerful diagnostic able to measure ion-temperature, electron-temperature, plasma flow, and impurity charge state densities. While these systems are relatively simple in design, accurate characterization of the instrumental response and validation of analysis techniques are difficult to perform experimentally due to the requirement of extended x-ray sources. For this reason, a ray tracing model has been developed that allows characterization of the spectrometer and verification of the analysis methods while fully considering the real geometry of the XICS system and W7-X plasma. Through the use of ray tracing, several important corrections have been found that must be accounted for in order to accurately reconstruct the ion-temperature profiles. The sources of these corrections are described along with their effect on the analyzed profiles. The implemented corrections stem from three effects: (1) effect of sub-pixel intensity distribution during de-curving and spatial binning, (2) effect of sub-pixel intensity distribution during forward model evaluation and generation of residuals, and (3) effect of defocus and spherical aberrations on the instrumental response. Possible improvements to the forward model and analysis procedures are explored, along with a discussion of trade-offs in terms of computational complexity. Finally, the accuracy of the tomographic inversion technique in stellarator geometry is investigated, providing for the first time a verification exercise for inversion accuracy in stellarator geometry and a complete XICS analysis tool-chain.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Unraveling trace anomaly of supradense matter via neutron star compactness scaling

The trace anomaly Δ ≡ 1/3 −𝑃/𝜖 =1/3 −𝜙 quantifies the possibly broken conformal symmetry in supradense matter under pressure 𝑃 at energy density 𝜖. Perturbative QCD (pQCD) predicts a vanishing Δ at extremely high energy or baryon densities when the conformal symmetry is realized but its behavior at intermediate densities reachable in neutron stars (NSs) is still very uncertain. The extraction of Δ from NS observations strongly depends on the employed model for nuclear equation of state (EOS). Using the IPAD-TOV method based on an intrinsic and perturbative analysis of the dimensionless (IPAD) Tolman-Oppenheimer-Volkoff (TOV) equations that are further verified numerically by using 10 5 EOSs generated randomly with a metamodel in a very broad EOS parameter space constrained by terrestrial nuclear experiments and astrophysical observations, here we first show that the compactness 𝜉 ≡ 𝐺⁡𝑀 NS /𝑅⁢𝑐 2 ≡ 𝑀 NS /𝑅 of a NS with mass 𝑀 NS and radius 𝑅 scales very accurately with $\bar{Π}$ c ≡ $Π$ c · (1 +18⁢X/25) ≡ X/(1 +3⁢X 2 +4⁢X) · (1 +18⁢X/25) where X ≡ 𝜙 c = 𝑃 c /𝜖 c is the ratio of pressure over energy density at NS centers. The scaling of NS compactness thus enables one to readily read off the central trace anomaly Δ c = 1/3 −X directly from the observational data of either the mass-radius or red-shift measurements. Finally, we then demonstrate indeed that the available NS data themselves from recent X-ray and gravitational wave observations can determine model insensitively the trace anomaly as a function of energy density in NS cores, providing a stringent test of existing NS models and a clear guidance in a new direction for further understanding the nature and EOS of supradense matter.

nuclear astrophysics↗

DOE OSTI2025

Entanglement, trace anomaly, and confinement in QCD

We formulate confinement in quantum chromodynamics (QCD) as an entropic surface phenomenon. Quark and gluon quantum information is localized on a transverse, entangling two-sphere of radius 𝑅 𝐸⁢𝐸 ; at this radius the QCD vacuum—partitioned by a hadron into interior and exterior regions—reaches its maximal entanglement entropy. Lattice-QCD determinations of the scalar (trace) gravitational form factors fix both 𝑅 𝐸⁢𝐸 and the transverse trace-anomaly density 𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ), yielding a parameter-free slope 𝑐 ℎ = 8⁢𝜋 2 ⁢𝑅𝑆$^2_{𝐸⁢𝐸}$𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ) and a mechanical entropy 𝑆 𝐸⁢𝐸 ⁡(𝑦) = 𝑐 ℎ ⁢𝑦 that grows linearly with rapidity 𝑦. The entropy gradient ∂ 𝑅 𝑆 𝐸⁢𝐸 changes sign at 𝑅 𝐸⁢𝐸 : it pushes colored degrees of freedom outward for 𝑟 <𝑅 𝐸⁢𝐸 and pulls them inward for 𝑟 >𝑅 𝐸⁢𝐸 , thereby localizing them on the codimension-2 entangling two-sphere Σ ⊥ = 𝑆$^2_{𝑅_{𝐸⁢𝐸}}$ (which, in the infinite-momentum frame (IMF), projects onto the transverse plane)—the “information wall.” This provides a high-energy (large-𝑦) entropic confinement diagnostic that complements—rather than replaces—Wilson’s area-law criterion, which probes long-distance dynamics near the rest frame (𝑦 → 0). Imposing unitarity on an entropic ansatz for the amplitude yields 𝜎⁡(𝑠) ∝ 𝑦 𝛿 . World data favor 𝛿 = 2 for elastic 𝑝⁡𝑝⁡($𝑝\bar{⁡𝑝}$) scattering and heavy-quark photoproduction, whereas 𝜙 photoproduction favors a softer 𝛿 = 0.387. All extracted cross sections remain well below the Froissart-Martin bound. These results provide a confinement criterion quantified directly from nonperturbative QCD inputs, unifying the trace anomaly, entanglement entropy, and high-energy scattering within a single quantitative framework.

Color confinement↗

DOE OSTI2022

Trace Crawler SOFTWARE

The trace crawler is a tool for selective web crawling to archive web resources with well-defined boundaries. The specific web navigation steps (or trace) are formulated for the families of webpages, where layout or HTML structure can be similar but the content is different, for example, GitHub, Slideshare, blogs, etc. The trace is recorded in a json file format.

Balakireva, Lyudmila↗

DOE OSTI2023

Analytical Meridional, Non-Paraxial Ray Tracing

We present an analytical method for non-paraxial, meridional ray tracing through a system of basic geometric surfaces derivable from a generalized ellipse; i.e. the most general ray tracing method for a 2-dimensional system comprised of elliptical, circular, and linear surfaces. This work is meant as a non-small angle generalization of standard ray tracing for geometric optics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Trace Element Analyses of Micron-Size Particles and Statistical Determination of Minimum Detection Limits

Savannah River National Laboratory (SRNL) has developed expertise in producing homogeneous, ca. 1 m-diameter spherical particles of mixed-element components, wherein dopants can be varied from a trace constituent (ppm) to wt.% concentrations. The samples used for this work are nickel-doped cerium oxide microspheres produced by SRNL. They were initially selected as analogs for plutonium-doped uranium oxide particles and analyzed as part of a larger study to evaluate whether electron probe microanalyzers (EPMA) can be used to characterize nuclear materials as an alternative or complementary method to mass spectrometers. The five samples used in this study contained nominal compositions of 0, 0.004, 0.04, 0.4 and 4 wt.% Ni. They were analyzed by both an Agilent 7900 Q-ICP-MS at SRNL and the JEOL JXA8530F Plus EPMA at the University of Minnesota. In addition to EPMA results (calibrated with high-precision Q-ICP-MS analyses) suggesting that the EPMA could address outstanding nuclear material characterization needs, these samples 1) showcase the ability of the EPMA to quantify not just trace concentrations, but trace concentrations in microparticles (1 m diameter, Fig. 1), and 2) offer a unique opportunity to evaluate the methodology for assessing the minimum detection limits of EPMA analyses.

McSwiggen, Peter [JEOL USA, 11 Dearborn Road, Peab↗

DOE OSTI2022

Characterization of inexpensive metal oxide sensor performance for trace methane detection

Abstract. Methane, a major contributor to climate change, is emitted by a variety of natural and anthropogenic sources. Commercially available lab-grade instruments for sensing trace methane are expensive, and previous efforts to develop inexpensive, field-deployable trace methane sensors have had mixed results. Industrial and commercial metal oxide (MOx) methane sensors, which are intended for leak detection and safety monitoring, can potentially be repurposed and adapted for low-concentration sensing. As an initial step towards developing a low-cost sensing system, we characterize the performance of five off-the-shelf MOx sensors for 2–10 ppm methane detection in a laboratory setting (Figaro Engineering TGS2600, TGS2602, TGS2611-C00, TGS2611-E00, and Henan Hanwei Electronics MQ4). We identify TGS2611-C00, TGS2611-E00, and MQ4 as promising for trace methane sensing but show that variations in ambient humidity and temperature pose a challenge for the sensors in this application.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Efficient Computation Of Surface Sunlit Fractions In Urban-Scale Building Modeling Using Ray-Tracing Techniques

For building energy simulation at an urban-scale, solar shading calculations can be significantly slow when a large number of shading surfaces are considered in the solar shading calculations, due to the computational complexity of the geometry calculations. We developed a new algorithm using the ray-tracing technique to pre-calculate the sunlit fractions of all exterior surfaces in an urban district altogether. The ray tracing-based calculator is accelerated using General Purpose Graphics Processing Units (GPGPUs) and the Optix ray tracing library, and provides an efficient, flexible, and robust means for computing the sunlit fraction of large numbers of urban surfaces of complex geometries.

Luo, Xuan↗

DOE OSTI2022

Conductive trace interconnection tape

A conductive trace interconnect tape for use with a printed circuit board or a flexible circuit substrate comprises a top insulating layer, an electrically conductive layer, and a bottom insulating layer. The top insulating layer is formed from electrically insulating material and is configured to provide electrical isolation from electrically conductive objects that are positioned on top of the conductive trace interconnect tape. The electrically conductive layer is positioned underneath the top insulating layer. The electrically conductive layer is formed from electrically conductive material and includes electrical interconnect traces, electrical component pads, or electrically conductive planar portions. The bottom insulating layer is positioned underneath the electrically conductive layer. The bottom insulating layer is formed from electrically insulating material and is configured to provide electrical isolation from electrically conductive objects that are positioned on the printed circuit board or flexible circuit substrate.

Hatch, Stephen McGarry↗

DOE OSTI2023

Conductive trace interconnection tape

Hatch, Stephen McGarry↗

DOE OSTI2022

Collaborative Study for Certification of Trace Elements in Uranium Ore Concentrate CRMs UCLO-1, UCHI-1, and UPER-1

Trace impurity patterns are important nuclear forensic signatures in uranium ore concentrates (UOCs) and Certified Reference Materials (CRMs) are used to validate the analysis methods employed by end users. Herein, we discuss the certification campaign for three new UOC CRMs from the National Research Council Canada: UCLO-1 (https://doi.org/10.4224/crm.2020.uclo-1), UCHI-1 (https://doi.org/10.4224/crm.2020.uchi-1), and UPER-1 (https://doi.org/10.4224/crm.2020.uper-1). This study involved 15 laboratories from 10 countries, using sector-field and (triple) quadrupole inductively-coupled plasma mass spectrometry to analyze 64 trace element impurities. We discuss the importance of the acids used for sample digestion, difficulties analyzing in a high uranium matrix, and data combination and uncertainty evaluation for this large dataset.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Unraveling the advances of trace doping engineering for potassium ion battery anodes via tomography

Doping have been considered as a prominent strategy to stabilize crystal structure of battery materials during the insertion and removal of alkali ions. The instructive knowledge and experience acquired from doping strategies predominate in cathode materials, but doping principle in anodes remains unclear. Here, we demonstrate that trace element doping enables stable conversion-reaction and ensures structural integrity for potassium ion battery (PIB) anodes. With a synergistic combination of X-ray tomography, structural probes, and charge reconfiguration, we encode the physical origins and structural evolution of electro-chemo-mechanical degradation in PIB anodes. By the multiple ion transport pathways created by the orderly hierarchical pores from “surface to bulk” and the homogeneous charge distribution governed in doped nanodomains, the anisotropic expansion can be significantly relieved with trace isoelectronic element doping into the host lattice, maintaining particle mechanical integrity. Our work presents a close relationship between doping chemistry and mechanical reliability, projecting a new pathway to reengineering electrode materials for next-generation energy storage.

25 ENERGY STORAGE↗

DOE OSTI2022

Hardware-Accelerated Ray Tracing of CAD-Based Geometry for Monte Carlo Radiation Transport

Monte Carlo radiation transport (MCRT) methods have been used to simulate radiation environments for many decades by tracking individual particles through a model to accumulate statistical information. MCRT geometry is historically formed using the constructive solid geometry (CSG). Recently, significant work has been performed to support simulations using computer-aided design (CAD)-based tessellated surfaces to support highly complex geometries. Ray tracing acceleration data structures from the rendering and visualization community are applied to accelerate particle tracking in CAD-based models. Despite these efforts, CSG representations provide the superior performance in surface intersection operations during particle flight. Concurrently, pseudo Monte Carlo methods have become prevalent in rendering applications to support more realistic models for scattering media, motivating innovations that are advantageous for MCRT simulations. Finally, the authors’ work extends these innovations by employing Intel’s Embree ray tracing kernel within a geometry toolkit for Monte Carlo to improve the simulation performance using CAD-based models by factors of 1.5 to 2.

42 ENGINEERING↗

DOE OSTI2023

Reinforcement Learning for Load-balanced Parallel Particle Tracing

We explore an online reinforcement learning (RL) paradigm to dynamically optimize parallel particle tracing performance in distributed-memory systems. Our method combines three novel components: (1) a work donation algorithm, (2) a high-order workload estimation model, and (3) a communication cost model. First, we design an RL-based work donation algorithm. Our algorithm monitors workloads of processes and creates RL agents to donate data blocks and particles from high-workload processes to low-workload processes to minimize program execution time. The agents learn the donation strategy on the fly based on reward and cost functions designed to consider processes' workload changes and data transfer costs of donation actions. Second, we propose a workload estimation model, helping RL agents estimate the workload distribution of processes in future computations. Third, we design a communication cost model that considers both block and particle data exchange costs, helping RL agents make effective decisions with minimized communication costs. We demonstrate that our algorithm adapts to different flow behaviors in large-scale fluid dynamics, ocean, and weather simulation data. Our algorithm improves parallel particle tracing performance in terms of parallel efficiency, load balance, and costs of I/O and communication for evaluations with up to 16,384 processors.

Distributed and parallel particle tracing↗