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DOE OSTI2025

Mapping Rare Earths and Toxics in E-Waste via Hyperspectral Imaging and Machine Learning

Electronic waste (e-waste) presents a mounting challenge to environmental sustainability due to its complex composition, which includes high-value rare earth elements, hazardous organic compounds, and non-recyclable plastics. Accurate and scalable material classification is essential for enabling efficient resource recovery and safe recycling practices. This study introduces a confidence-aware classification pipeline that combines mid-infrared hyperspectral imaging (HSI), spectral angle mapping (SAM), and iterative machine learning to perform pixel-level material identification across e-waste devices. A curated spectral library encompassing artificial materials (e.g., plastic iron oxide, galvanized metals), minerals (e.g., allanite, hematite), and organic compounds (e.g., benzanthracene, toluene) was used to generate pseudo-labels, each assigned a confidence score based on SAM-derived spectral similarity. High-confidence samples from seven consumer electronics—digital cameras, keyboards, laptop fans, modems, motherboards, TV remotes, and speakers—were iteratively expanded and classified using models such as Support Vector Machine (SVM), Random Forest, Gradient Boosting Classifier, Partial Least Squares Discriminant Analysis (PLSDA) and Logistic Regression. The best-performing classifiers achieved macro F1 scores approaching 1.0. Results revealed widespread plastic content (dominated by plastic iron oxide), the presence of rare earth-bearing minerals like cerium-containing allanite, and pervasive detection of hazardous organics such as benzanthracene. Principal Component Analysis (PCA) visualizations and confusion matrices confirmed high separability and robust classification performance. This methodology enables precise, non-destructive, and scalable classification of heterogeneous e-waste streams. It supports automated, hazard-aware sorting in recycling workflows, facilitating selective recovery of critical materials and compliance with circular economy goals. The confidence-aware framework provides a foundation for real-time deployment in industrial settings, offering significant implications for smart e-recycling infrastructure and policy-driven material stewardship.

Circular economy↗

DOE OSTI2026

Community Microgrid Assistance Partnership (C-MAP)

The Community Microgrid Assistance Partnership (C-MAP) provides funding, access to technical experts, and educational resources to energy providers in remote and electrically isolated areas to help them build, operate, and enhance microgrid systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Mapping Hsp104 interactions using cross‐linking mass spectrometry

Molecular machines from the AAA+ (ATPases Associated with diverse cellular Activity) superfamily of protein disaggregases play important roles in protein folding, disaggregation and DNA processing. Recent cryo-EM structures of AAA+ molecular machines have uncovered nuanced changes in their conformation that underlie their specialized functions. Structural knowledge of these molecular machines in complex with substrates begins to explain their mechanism of activity. Here, we explore how cross-linking mass spectrometry (XL-MS) can be used to interpret changes in conformation induced by ATP in Hsp104 and how a substrate may interact with Hsp104. We applied a panel of cross-linking reagents to produce cross-linking maps of Hsp104 and interpret our data on previously determined X-ray and cryo-EM structures of Hsp104 from a thermophilic yeast, Calcarisporiella thermophila. We developed an analysis pipeline to differentiate between intra-subunit and inter-subunit contacts within the hexameric homo-oligomer. We identify cross-links that break the asymmetry that is present in Hsp104 in an ATP-hydrolysis competent conformation but is absent in an ATP-hydrolysis-defective mutant. Finally, we identify contacts between Hsp104 and a selected protein (proprotein convertase subtilisin/kexin type 9 PCSK9) to reveal contacts on the central channel of Hsp104 across the length of this protein indicating that we might have trapped interactions consistent with its translocation. Our simple and robust XL-MS-based experiments and methods help interpret how these molecular machines change conformation and bind to other proteins even in the context of homo-oligomeric assemblies enabling coupling state-of-the-art modeling approaches with XL-MS.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Cationic and Anionic Redox of Battery Cathodes Investigated by Advanced Synchrotron‐Based Mapping of Resonant Inelastic X‐ray Scattering

Abstract Redox reaction builds the foundation stone for the energy density of rechargeable battery cathodes. Probing and understanding the redox reaction behavior is crucial, but also extremely formidable, which requires individual and reliable detection of cationic and anionic redox states. Fortunately, the recently developed ultra‐high‐efficiency mapping of resonant inelastic X‐ray scattering (mRIXS) has emerged as a powerful tool to probe the battery chemistry states. Here, the latest advances of employing advanced mRIXS is summarized to investigate the cationic and anionic redox mechanism of battery cathodes during electrochemical operation. Owing to the new dimension of information along the emission energy and high sensitivity to valence 3d states, 3d transition‐metal L ‐edge (TM‐ L ) mRIXS can eliminate the lineshape distortion in conventional 3d TM‐ L fluorescence X‐ray absorption spectra and investigate the cationic redox quantitatively. Moreover, O‐ K mRIXS could fingerprint the intrinsic oxidized lattice oxygen states and quantify the oxygen redox (OR) reversibility, thus demystifying the controversy in traditional wisdom. In addition, different modification strategies coupled with underlying mechanisms for regulating the activity and reversibility of OR utilizing mRIXS are also summarized. This review provides valuable guidance for further exploration of underlying reaction mechanisms of battery cathodes by mRIXS, along with both technological and scientific improvements.

Cheng, Chen↗

DOE OSTI2020

Mapping of Texture and Phase Fractions in Heterogeneous Stress States during Multiaxial Loading of Biomedical Superelastic NiTi

Thermoelastic deformation mechanisms in polycrystalline biomedical-grade superelastic NiTi are spatially mapped using in situ neutron diffraction during multiaxial loading and heating. The trigonal R-phase is formed from the cubic phase during cooling to room temperature and subsequently deforms in compression, tension, and torsion. The resulting R-phase variant microstructure from the variant reorientation and detwinning processes are equivalent for the corresponding strain in tension and compression, and the variant microstructure is reversible by isothermal loading. The R-phase variant microstructure is consistent between uniaxial and torsional loading when the principal stress directions of the stress state are considered (for the crystallographic directions observed here). The variant microstructure evolution is tracked and the similarity in general behavior between uniaxial and torsional loading, in spite of the implicit heterogeneous stress state associated with torsional loading, pointed to the ability of the reversible thermoelastic transformation in NiTi to accommodate stress and strain mismatch with deformation. This ability of the R-phase, despite its limited variants, to accommodate stress and strain and satisfy strain incompatibility in addition to the existing internal stresses has significance for reducing irrecoverable deformation mechanisms during loading and cycling through the phase transformation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mapping of Heterogeneous Catalyst Degradation in Polymer Electrolyte Fuel Cells

Pt catalysts in polymer electrolyte fuel cells degrade heterogeneously as the catalyst particles are exposed to local variations throughout the catalyst layer during operation. State-of-the-art analytical techniques for studying degradation of Pt catalysts do not possess fine spatial resolution to elucidate such non-uniform degradation behavior at a large electrode level. A new methodology is developed to spatially resolve and quantify the heterogeneous Pt catalyst degradation over a large area (several cm ) of aged MEAs based on synchrotron X-ray microdiffraction. PEFC single cells are aged using voltage cycling as an accelerated stress test and the degradation heterogeneity at a micrometer length scale is visualized by mapping Pt catalyst particle size after voltage cycling. It is demonstrated in detail that the Pt catalyst particle size growth is non-uniform and follows the flow field geometry. The Pt particle size growth is greater in the area under the flow field land, while it is minimal in the area under the flow field channel. Additional non-uniformity is observed with the Pt particle size increasing more rapidly at the air outlet area than the Pt particle size at the inlet area.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantitative trait locus (QTL) mapping and transcriptome profiling identify QTLs and candidate genes associated with heat stress response during reproductive development in Camelina sativa

Camelina sativa (L.) Crantz is a low-input oilseed crop that has great potential in providing sustainable feedstock for biofuels and bioproducts. Climate change is threatening production of camelina with rising global temperatures. Elucidating the genetic response to high temperatures is essential for successful breeding of heat-tolerant camelina varieties. Here, we report a combinatorial approach to identifying candidate genes associated with heat stress by quantitative trait locus (QTL) mapping and comparative transcriptome profiling. A population of recombinant inbred lines (RILs) was grown in a controlled growth chamber under the high-temperature regimes for 14 days beginning at the onset of the reproductive stage. Several traits related to seed production were evaluated at maturity. The QTL analysis identified several regions with co-located traits on chromosomes 8, 10, and 12. Two RILs with contrasting phenotypic responses to heat stress were chosen for gene expression profiling via RNA sequencing. Multiple pathways and genes were found to be strongly affected by heat stress, and many genes expressed differently between the two RILs. Several genes identified within the QTL regions were considered strong candidates that may control heat tolerance during reproduction in camelina. These studies provide resources for future studies that may assist in improving the heat tolerance of camelina.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Mapping existing wellbore locations to compare technical risks between onshore and offshore CCS activities in Texas

Carbon dioxide capture and geologic storage (CCS; geologic sequestration) is a promising technology for reducing anthropogenic greenhouse gas emissions to the atmosphere from industrial point sources. Aspects of CCS have been investigated for over two decades, and many large- and small-scale geologic storage field demonstration projects are now underway globally. Interest in offshore CCS has been increasing in recent years (e.g., European Union, Australia, Japan, and the United States). Deep geologic storage in offshore settings is analogous to onshore CCS activities in many respects (i.e., geologic and geotechnical aspects), but is distinct from previously explored seabed sediment CO 2 storage) or deep marine dissolution). Given the large subsurface geologic storage volumes available in offshore settings, much discussion of offshore CCS is focused on the benefits and risks of such activity compared to onshore settings. Similar to onshore settings, existing (legacy) wells likely present the most direct migration pathway and largest risk of noncontainment in offshore settings. As part of current studies to evaluate geologic storage options in offshore settings along the Texas coast and greater Gulf of Mexico (GoM), mapping of the geographic distribution and ages of wells in a region containing coastal counties and extending 30 miles offshore Texas indicates that both well spatial density and well age decrease moving from onshore to offshore. Results suggest reduced risk of leakage owing to more rigorous and documented well completion and abandonment practices for these generally younger wells (although many are decades old). A result of decreased well density is that larger areas are available for leasing for CCS projects that avoid legacy wells altogether (> 1 mile from any existing well). The one-mile designation is used as an arbitrary convention, and while it is recognized that this is smaller than a typical area of review (AoR) for permitting, each site will have a different AoR radius for consideration. Finally, the combination of large subsurface storage volumes under control of a single landowner and reduced risks from legacy wells makes offshore CCS attractive in the GoM.

58 GEOSCIENCES↗

DOE OSTI2020

Drivers for the cracking of multilayer polyamide‐based backsheets in field photovoltaic modules: In‐depth degradation mapping analysis

Abstract There is a lack of understanding on the root cause of cracking of photovoltaic (PV) backsheets due to the challenge of multilayer characterization and the complicated failure modes at the submodule level. In this work, the in‐depth degradation mapping of field‐exposed polyamide‐based (PA‐based) PV module backsheets was studied, with the major focus on the identification of underlying drivers for the through cracking (in between the solar cells). PV modules were retrieved from five different locations, comprising a variety of climates, including humid subtropical, hot‐summer Mediterranean, tropical savanna climate, and hot arid. A suite of microscale cross‐sectional characterizations, including chemical changes, fluorescence intensity, and modulus as a function of distance from the air surface of the backsheet, was performed. Results showed more advanced signs of degradation of the inner layer than the outer layer in the cracking region. Increases in the modulus were identified as the major indicator for the cracking. Moreover, a rudimentary test by immersion in acetic acid, which forms during photodegradation of the ethylene‐vinyl acetate copolymer (EVA) encapsulant, showed the first‐time direct evidence that acetic acid can largely accelerate the chemical degradation and facilitate the cracking of PA inner layer. This study suggests that the field cracking of PA‐based backsheet can be attributed to the combined effects of chemical degradation and physical reorganization (chemi‐crystallization) under cyclic thermomechanical stresses. Therefore, it is important to consider effects of local microclimates and interlayer infection to understand the heterogeneous nature of backsheet failures.

Lyu, Yadong↗

DOE OSTI2021

In Operando Angle‐Resolved Photoemission Spectroscopy with Nanoscale Spatial Resolution: Spatial Mapping of the Electronic Structure of Twisted Bilayer Graphene

To pinpoint the electronic and structural mechanisms that affect intrinsic and extrinsic performance limits of 2D material devices, it is of critical importance to resolve the electronic properties on the mesoscopic length scale of such devices under operating conditions. Herein, angle‐resolved photoemission spectroscopy with nanoscale spatial resolution (nanoARPES) is used to map the quasiparticle electronic structure of a twisted bilayer graphene device. The dispersion and linewidth of the Dirac cones associated with top and bottom graphene layers are determined as a function of spatial position on the device under both static and operating conditions. The analysis reveals that microscopic rotational domains in the two graphene layers establish a range of twist angles from 9.8° to 12.7°. Application of current and electrostatic gating lead to strong electric fields with peak strengths of 0.75 V/μm at the rotational domain boundaries in the device. These proof‐of‐principle results demonstrate the potential of nanoARPES to link mesoscale structural variations with electronic states in operating device conditions and to disentangle such extrinsic factors from the intrinsic quasiparticle dispersion.

Majchrzak, Paulina↗

DOE OSTI2021

Genetic dissection of natural variation in oilseed traits of camelina by whole‐genome resequencing and QTL mapping

Abstract Camelina [ Camelina sativa (L.) Crantz] is an oilseed crop in the Brassicaceae family that is currently being developed as a source of bioenergy and healthy fatty acids. To facilitate modern breeding efforts through marker‐assisted selection and biotechnology, we evaluated genetic variation among a worldwide collection of 222 camelina accessions. We performed whole‐genome resequencing to obtain single nucleotide polymorphism (SNP) markers and to analyze genomic diversity. We also conducted phenotypic field evaluations in two consecutive seasons for variations in key agronomic traits related to oilseed production such as seed size, oil content (OC), fatty acid composition, and flowering time. We determined the population structure of the camelina accessions using 161,301 SNPs. Further, we identified quantitative trait loci (QTL) and candidate genes controlling the above field‐evaluated traits by genome‐wide association studies (GWAS) complemented with linkage mapping using a recombinant inbred line (RIL) population. Characterization of the natural variation at the genome and phenotypic levels provides valuable resources to camelina genetic studies and crop improvement. The QTL and candidate genes should assist in breeding of advanced camelina varieties that can be integrated into the cropping systems for the production of high yield of oils of desired fatty acid composition.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Generalising G 2 geometry: involutivity, moment maps and moduli

We analyse the geometry of generic Minkowski N = 1, D = 4 flux compactifications in string theory, the default backgrounds for string model building. In M-theory they are the natural string theoretic extensions of G2 holonomy manifolds. In type II theories, they extend the notion of Calabi-Yau geometry and include the class of flux backgrounds based on generalised complex structures first considered by Graña et al. (GMPT). Using E 7(7) × $\mathbb{R}$ + generalised geometry we show that these compactifications are characterised by an SU(7) ⊂ E 7(7) structure defining an involutive subbundle of the generalised tangent space, and with a vanishing moment map, corresponding to the action of the diffeomorphism and gauge symmetries of the theory. The Kähler potential on the space of structures defines a natural extension of Hitchin’s G 2 functional. Using this framework we are able to count, for the first time, the massless scalar moduli of GMPT solutions in terms of generalised geometry cohomology groups. It also provides an intriguing new perspective on the existence of G 2 manifolds, suggesting possible connections to Geometrical Invariant Theory and stability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

3d-3d correspondence for mapping tori

One of the main challenges in 3d-3d correspondence is that no existent approach offers a complete description of 3d N = 2 SCFT T [ M 3 ] — or, rather, a “collection of SCFTs” as we refer to it in the paper — for all types of 3-manifolds that include, for example, a 3-torus, Brieskorn spheres, and hyperbolic surgeries on knots. The goal of this paper is to overcome this challenge by a more systematic study of 3d-3d correspondence that, first of all, does not rely heavily on any geometric structure on M 3 and, secondly, is not limited to a particular supersymmetric partition function of T [ M 3 ]. In particular, we propose to describe such “collection of SCFTs” in terms of 3d N = 2 gauge theories with “non-linear matter” fields valued in complex group manifolds. As a result, we are able to recover familiar 3-manifold invariants, such as Turaev torsion and WRT invariants, from twisted indices and half-indices of T [ M 3 ], and propose new tools to compute more recent q -series invariants Z * ( M 3 ) in the case of manifolds with b 1 > 0. Although we use genus-1 mapping tori as our “case study,” many results and techniques readily apply to more general 3-manifolds, as we illustrate throughout the paper.

Topological Field Theories↗

DOE OSTI2020

Heterotic backgrounds via generalised geometry: moment maps and moduli

We describe the geometry of generic heterotic backgrounds preserving minimal supersymmetry in four dimensions using the language of generalised geometry. They are characterised by an SU(3) × Spin(6 + n) structure within O(6, 6 + n) x $\mathbb{R}$ + generalised geometry. Supersymmetry of the background is encoded in the existence of an involutive subbundle of the generalised tangent bundle and the vanishing of a moment map for the action of diffeomorphisms and gauge symmetries. We give both the superpotential and the Kähler potential for a generic background, showing that the latter defines a natural Hitchin functional for heterotic geometries. Intriguingly, this formulation suggests new connections to geometric invariant theory and an extended notion of stability. Finally we show that the analysis of infinitesimal deformations of these geometric structures naturally reproduces the known cohomologies that count the massless moduli of supersymmetric heterotic backgrounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Viscoelastic-Mapping of Cellulose Nanofibrils Using Low-Total-Force Contact Resonance Force Microscopy (LTF-CRFM)

Low-total-force contact resonance force microscopy (LTF-CRFM), an atomic force microscopy method, is introduced as a non-destructive means to quantify the local viscoelastic loss tangent (tan..delta..) of supported cellulose nanofibrils (CNFs). The method limits static and dynamic forces during measurement to minimize substrate and geometry effects and to reduce the potential for stress-induced CNF damage. LTF-CRFM uses Brownian motion to achieve the thermally-limited lowest dynamic force, while approaching adhesive pull-off to achieve the low static force. LTF-CRFM measurements were shown to generate analyzable data without evidence of nonlinear artifacts and without damage to the CNF over static forces ranging from 11.6 to 84.6 nN. The measured tan..delta.. of CNFs was 0.015 +/- 0.0094, which is the first reported tan..delta.. measurement of an isolated CNF. Finally, LTF-CRFM successfully mapped tan..delta.. along the length of CNFs to determine that kink defects along the CNF do not impart a local viscoelastic property change at the spatial resolution of the measurement.

BIOMASS FUELS↗

DOE OSTI2022

Boundary characterization using 3D mapping of geometrically necessary dislocations in AM Ta microstructure

Additive manufacturing (AM) of high strength metallic materials produces microstructures and defects that deviate substantially from those created through conventional manufacturing methods. It has recently been demonstrated that with application of extreme energy densities, a high-temperature refractory metal, tantalum (Ta), can be printed to a fully dense state with exceptionally low porosity. Here we employ a combination of three-dimensional electron backscattered diffraction (EBSD) TriBeam technology and crystallographic geometrically necessary dislocation (GND) theory to characterize the microstructure and defect boundaries of this unusual AM product. Two-dimensional (2D) EBSD and these three-dimensional (3D) measurements indicate that the microstructure of AM Ta is highly oriented <111> along the build direction, yet at the same time contains large crystallographic orientation gradients that span mm’s across the build. Crystallographic GND density analysis of the 3D microstructure reveals that highly misoriented subboundaries exist within this strongly textured microstructure that have large dislocation densities of 1×10 16 m –2 , just as large as those comprising the high-angle grain boundaries (HAGBs) in the same material. The 3D crystallographic GND density mapping reveals these subboundaries are part of a complex, finely spaced network that extends throughout the entire microstructure. Here, the orientation of these boundaries can be related to the scan strategy used during printing. TEM measurements corroborate an extremely high dislocation density at the microscale and indicate a cell-like dislocation network structure existing in the AM Ta at the sub-μm scale.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Strong-coupling expansion of multi-band interacting models: Mapping onto the transverse-field J 1 - J 2 Ising model

We investigate a class of two-dimensional two-band microscopic models in which the inter-band repulsive interactions play the dominant role. We first demonstrate three different schemes of constraining the ratios between the three types of inter-band interactions – density-density, spin exchange, and pair-hopping – that render the model free of the fermionic sign-problem for any filling and, consequently, amenable to efficient Quantum Monte Carlo simulations. We then study the behavior of these sign-problem-free models in the strong-coupling regime. In the cases where spin-rotational invariance is preserved or lowered to a planar symmetry, the strong-coupling ground state is a quantum paramagnet. However, in the case where there is only a residual Ising symmetry, the strong-coupling expansion maps onto the transverse-field J 1 - J 2 Ising model, whose pseudospins are associated with local inter-band magnetic order. We show that by varying the band structure parameters within a reasonable range of values, a variety of ground states and quantum critical points can be accessed in the strong-coupling regime, some of which are not realized in the weak-coupling regime. Here, we compare these results with the case of the single-band Hubbard model, where only intra-band repulsion is present, and whose strong-coupling behavior is captured by a simple Heisenberg model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Neutron scattering maps the higher-order assembly of NADPH-dependent assimilatory sulfite reductase

Precursor molecules for biomass incorporation must be imported into cells and made available to the molecular machines that build the cell. Sulfur-containing macromolecules require that sulfur be in its S2- oxidation state before assimilation into amino acids, cofactors, and vitamins that are essential to organisms throughout the biosphere. In α-proteobacteria, NADPH-dependent assimilatory sulfite reductase (SiR) performs the final six-electron reduction of sulfur. SiR is a dodecameric oxidoreductase composed of an octameric flavoprotein reductase (SiRFP) and four hemoprotein metalloenzyme oxidases (SiRHPs). SiR performs the electron transfer reduction reaction to produce sulfide from sulfite through coordinated domain movements and subunit interactions without release of partially reduced intermediates. Efforts to understand the electron transfer mechanism responsible for SiR’s efficiency are confounded by structural heterogeneity arising from intrinsically disordered regions throughout its complex, including the flexible linker joining SiRFP’s flavin-binding domains. As a result, high-resolution structures of SiR dodecamer and its subcomplexes are unknown, leaving a gap in the fundamental understanding of how SiR performs this uniquely large-volume electron transfer reaction. In this work, we use deuterium labeling, in vitro reconstitution, analytical ultracentrifugation (AUC), small-angle neutron scattering (SANS), and neutron contrast variation (NCV) to observe the relative subunit positions within SiR’s higher-order assembly. AUC and SANS reveal SiR to be a flexible dodecamer and confirm the mismatched SiRFP and SiRHP subunit stoichiometry. NCV shows that the complex is asymmetric, with SiRHP on the periphery of the complex and the centers of mass between SiRFP and SiRHP components over 100 Å apart. SiRFP undergoes compaction upon assembly into SiR’s dodecamer and SiRHP adopts multiple positions in the complex. The resulting map of SiR’s higher-order structure supports a cis/trans mechanism for electron transfer between domains of reductase subunits as well as between tightly bound or transiently interacting reductase and oxidase subunits.

59 BASIC BIOLOGICAL SCIENCES↗