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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Influence of gadolinium doping on structural, optical, and electronic properties of polymeric graphitic carbon nitride

Polymeric graphitic carbon nitride (gCN) materials have received great attention in the fields of photo and electrocatalysis due to their distinct properties in metal-free systems with high physicochemical stability. Nevertheless, the activity of undoped gCN is limited due to its relatively low specific surface area, low conductivity, and poor dispersibility. Doping Gd atoms in a gCN matrix is an efficient strategy to fine-tune its catalytic activity and its electronic structure. Herein, the influence of various wt% of gadolinium (Gd) doped in melon-type carbon nitride was systematically investigated. Gadolinium-doped graphitic carbon nitride (GdgCN) was synthesized by adding gadolinium nitrate to dicyandiamide during polymerization. The X-ray diffraction (XRD) and transmission electron microscopy (TEM) results revealed that the crystallinity and the morphological properties are influenced by the % of Gd doping. Furthermore, X-ray photoelectron spectroscopy (XPS) studies revealed that the gadolinium ions bonded with nitrogen atoms. Complementary density functional theory (DFT) calculations illustrate possible bonding configurations of Gd ions both in bulk material and on ultrathin melon layers and provide evidence for the corresponding bandgap modifications induced by gadolinium doping.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends

Addressing pertinent and perplexing questions regarding why nonfullerene acceptors (NFAs) promote higher power conversion efficiencies (PCEs) than traditional fullerenes and how photoactive bulk heterojunction (BHJ) film morphology, charge photogeneration, and recombination dynamics dictate solar cell performance have stimulated many studies of polymer solar cells (PSCs), yet quantitative relationships remain limited. Better understanding in these areas offers the potential to advance materials design and device engineering, afford higher PCEs, and ultimate commercialization. Here we probe quantitative relationships between BHJ film morphology, charge carrier dynamics, and photovoltaic performance in model binary and ternary blend systems having a wide bandgap donor polymer, a fullerene, and a promising NFA. We show that optimal PC 71 BM incorporation in a PBDB-TF:ITIC-Th binary system matrix retains the original π-face-on orientation, ITIC-Th crystallinity and BHJ film crystallite dimensions, and reduces film upper surface ITIC-Th segregation. Such morphology changes together simultaneously increase hole (μ h ) and electron (μ e ) mobilities, facilitate light-activated ITIC-Th to PC 71 BM domain electron delocalization, reduce free charge carrier (FC) bimolecular recombination (BR) within PBDB-TF:ITIC-Th mixed regions, and increase FC extraction pathways viaPBDB-TF:PC 71 BM pairs. The interplay of these effects yields significantly enhanced inverted cell short-circuit current density (J SC ), fill factor (FF), and PCE. Unexpectedly, we also find that excessive PC 71 BM in the PBDB-TF:ITIC-Th binary system alters the PBDB-TF orientation to π-edge-on, increases large scale PC 71 BM-rich aggregations and BHJ upper surface PC 71 BM composition. Further, these morphology changes increase parasitic decay processes such as intersystem crossing from photoexcited PC 71 BM, compromising the J SC , FF, and PCE metrics. ITIC-Th X-ray diffraction reveals a unique sidechain-dominated molecular network with previously unknown sidechain-end group stacking, rationalizing the STEM and GIWAXS results, photophysics, and the high μ e . DFT computation reveals charge transfer networks within ITIC-Th crystallites, supporting excited-state electron delocalization from ITIC-Th to PC 71 BM. This structure–property understanding leads to a newly reported NFA blend with PCE near 17%.

14 SOLAR ENERGY↗
DOE OSTI2020

Capturing non-Gaussianity of the large-scale structure with weighted skew-spectra

The forthcoming generation of wide-field galaxy surveys will probe larger volumes and galaxy densities, thus allowing for a much larger signal-to-noise ratio for higher-order clustering statistics, in particular the galaxy bispectrum. Extracting this information, however, is more challenging than using the power spectrum due to more complex theoretical modeling, as well as significant computational cost of evaluating the bispectrum signal and the error budget. To overcome these challenges, several proxy statistics have been proposed in the literature, which partially or fully capture the information in the bispectrum, while being computationally less expensive than the bispectrum. One such statistics are weighted skew-spectra, which are cross-spectra of the density field and appropriately weighted quadratic fields. Using Fisher forecasts, we show that the information in these skew-spectra is equivalent to that in the bispectrum for parameters that appear as amplitudes in the bispectrum model, such as galaxy bias parameters or the amplitude of primordial non-Gaussianity. We consider three shapes of the primordial bispectrum: local, equilateral and that due to massive particles with spin two during inflation. In conclusion, to obtain constraints that match those from a measurement of the full bispectrum, we find that it is crucial to account for the full covariance matrix of the skew-spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Towards a self-consistent analysis of the anisotropic galaxy two- and three-point correlation functions on large scales: application to mock galaxy catalogues

We establish a practical method for the joint analysis of anisotropic galaxy two- and three-point correlation functions (2PCF and 3PCF, respectively) on the basis of the decomposition formalism of the 3PCF using tripolar spherical harmonics. We perform such an analysis with MultiDark-Patchy mock catalogues to demonstrate and understand the benefit of the anisotropic 3PCF. We focus on scales above $80\, h^{-1}\, {\rm Mpc}$, and use information from the shape and the baryon acoustic oscillation (BAO) signals of the 2PCF and 3PCF. We also apply density field reconstruction to increase the signal-to-noise ratio of BAO in the 2PCF measurement, but not in the 3PCF measurement. In particular, we study in detail the constraints on the angular diameter distance and the Hubble parameter. We build a model of the bispectrum or 3PCF that includes the non-linear damping of the BAO signal in redshift space. We carefully account for various uncertainties in our analysis including theoretical models of the 3PCF, window function corrections, biases in estimated parameters from the fiducial values, the number of mock realizations to estimate the covariance matrix, and bin size. The joint analysis of the 2PCF and 3PCF monopole and quadrupole components shows a $30{{\ \rm per\ cent}}$ and $20{{\ \rm per\ cent}}$ improvement in Hubble parameter constraints before and after reconstruction of the 2PCF measurements, respectively, compared to the 2PCF analysis alone. Furthermore, this study clearly shows that the anisotropic 3PCF increases cosmological information from galaxy surveys and encourages further development of the modelling of the 3PCF on smaller scales than we consider.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electrical and structural characterization of nano-carbon–aluminum composites fabricated by electro-charging-assisted process

Incorporating nano-carbon phases into metal-matrix composites is a promising strategy for simultaneously enhancing electrical conductivity and mechanical properties of metals. Here, we describe the manufacture of novel nano-carbonaluminum composites by an electro-charge-assisted process (EAP) that show 5.6% ± 1.7% increase in electrical conductivity compared to the base metal alloy. The source of nano-carbon that we used in this study is activated carbon with particle size less than 100 nm. The enhancement is attributed to nano-graphitic structures that extend through the lattice of the metal. Through electron transfer from the metal to the nanostructures the electron density at the interface of nano-crystalline graphite and the metal lattice increases thereby enhancing the bulk electrical conductivity. We identify the important fabrication parameters of the EAP for a reaction system employing a tapered graphite cathode. Here, a high current density of 100 A/cm 2 causes ionization and crystallization of the carbon in the liquid metal. The increase in electrical conductivity of the composite are directly related to the incorporation of the nanocrystalline carbon in the metal lattice. The superior performance of these nano-carbon aluminum composites makes them promising candidates for power transmission lines and other applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Spontaneous Raman–LIF–CO–OH measurements of species concentration in turbulent spray flames

This paper presents new measurements of species concentrations, temperature and mixture fraction in selected regions of a turbulent ethanol spray flame. The line-Raman–LIF–COsingle bondOH setup developed at the Sandia's Combustion Research Facility is utilised to probe regions of a spray flame where laser breakdown of liquid droplets is avoided and the remaining interferences can be corrected. The spray flame is stabilised on the piloted Sydney needle spray burner, where axial translation of the liquid injecting needle in the air-blast stream can transition the spray from dilute to dense. The solution to obtaining successful measurements is found to be multifaceted and includes: the appropriate selection of flame conditions; high sensitivity of the Raman detection system permitting reduced laser energies; development of a pre-processing algorithm to reject strong droplet interferences; and application of the hybrid matrix inversion method combined with wavelet denoising to account for interference corrections and noise at the very low signal levels obtained. Unique and necessary for the successful measurements reported in this paper, a pre-processing algorithm is outlined that removes data points corrupted with strong interferences from droplets. These interferences arise from a range of sources, but the most intense are due to the laser interaction with surrounding mist or liquid fragments, such that measurements near the jet centreline are corrupted and hence discarded. Reliable measurements of mixture fraction, temperature obtained from the sum of the species number densities, and species mole fractions are reported for regions in the flames sufficiently far from the centreline. The paper demonstrates the feasibility of the judicious use of Raman scattering in turbulent spray flames, the results of which will be extremely useful for validating numerical simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In situ transmission electron microscopy observations of CaCO 3 crystallization onto polysaccharide-coated nanoparticles

Polysaccharides and proteoglycans are widely associated with the organic matrix at sites of CaCO 3 biomineralization, and previous studies indicate that these macromolecules may confer greater roles in mineral nucleation than previously recognized. This investigation uses in situ liquid-phase transmission electron microscopy (LP-TEM) to observe CaCO 3 nucleation onto aminated silica (SiO 2 –NH 3 + ) nanoparticles treated with a layer of chitosan (near-neutral derivative of chitin) or heparin (a carboxylated and highly sulfated glycosaminoglycan). In the absence of polysaccharides, few CaCO 3 particles formed and exhibited mobility. However, the SiO 2 –NH 3 + nanoparticles were enveloped in a region of higher mass density relative to the bulk solution, suggesting the development of a local solute-rich environment that surrounds the charged NH 3 + groups. The heparin- or chitosan-coated silica particles also exhibited regions of higher mass density around the nanoparticles. In the presence of these polysaccharide coatings, we observed the nucleation of abundant CaCO 3 particles whereby the polyanionic heparin promoted more nucleation than the weakly cationic chitosan. Many crystallites appeared to form at the polysaccharide–TEM cell membrane–solution interface, further indicating interfacial and macromolecule-specific control on crystallization. The combined results demonstrate that chitosan and heparin have an appreciable effect on the timing, size, and location of CaCO 3 nucleation compared to the polysaccharide-free nanoparticles.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Chirality reversal at finite magnetic impurity strength and local signatures of a topological phase transition

Here, we study the honeycomb lattice with a single magnetic impurity modeled by adding imaginary next-nearest-neighbor hopping 𝑖⁢ℎ on a single hexagon. This Haldane defect gives a topological mass term to the gapless Dirac cones and generates chirality. For a small density of defects, Neehus et al. [Phys. Rev. Lett. 135, 126604 (2025)] found that the system's chirality reverses at a critical ℎ 𝑐 ≈ 0.95 associated with an unexpected tricritical point of Dirac fermions at zero defect density. We investigate this zero-density limit by analyzing a single defect and computing two experimentally relevant measures of chirality: (1) orbital magnetization via local Chern marker, a bulk probe of all occupied states; and (2) electronic currents of low-energy states. Both probes show a chirality reversal at a critical ℎ 𝑐 ≈ 0.9–1.0. Motivated by this consistency, we propose a defect-scale toy model whose low-energy states reverse their chirality at ℎ$^{'}_{c}$ ≈ 0.87. Remarkably, the same pair of zero-energy bound states also generates the critical point ℎ 𝑐 in the full impurity projected T-matrix. Our results show how the chirality reversal produced by an impurity can be observed either in local probes or in the global topology, and suggest a possible role of the microscopic defect structure at the critical point.

Chern insulators↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling of Magnetic Properties of Magnetorheological Elastomers Using JA Hysteresis Model

Magnetorheological elastomers (MREs) are composite materials that consist of magnetically permeable particles in a nonmagnetic polymeric matrix. Under the influence of an external magnetic field, a reversible deformation change occurs in the mechanical properties of these materials. Due to their coupled magnetomechanical response, these materials have been found suitable for a range of applications including tunable vibration absorbers, sensors, and actuators. Notably, improvement of such devices are prerequisites to efficient energy conversion systems, hence the need to understand further the MRE technology. The Jiles-Atherton (JA) theory takes into consideration the magneto-coupling experienced by effective domains in a magnetic material. Algorithm based on the theory yields five model parameters; saturation magnetization (M s ), domain density (a), domain coupling (α), loss coefficient (k), and reversibility (c). Using JA theory, model parameters were calculated and linked to the physical attributes of Fe powder and isotropic MRE. The results show that the calculated Ms for the MRE is reasonably related to that of the Fe powder by a factor of the particle's volume fraction used in the MRE. Further, the calculated k, a, and α provided support for the reduced pinning factor, domain density, and increased domain coupling in the MRE due to the changes in the domain structure between the two materials. From the calculated JA parameters, finite-element modeling (FEM) of the MRE hysteresis loop was performed. The analysis showed that the modeled magnetic properties including coercivity, remanence, and coordinates of the hysteresis loop tip vary with geometric position.

42 ENGINEERING↗
DOE OSTI2021

Reactivity of CO 2 with Utica, Marcellus, Barnett, and Eagle Ford Shales and Impact on Permeability

We report that in order to reduce greenhouse gas emissions while recovering hydrocarbons from unconventional shale formations, processes that make use of carbon dioxide to enhance oil recovery while storing carbon dioxide (CO 2 ) should be considered. Here, we examine samples from three shale basins across the United States (Utica and Marcellus Shales in the Appalachian Basin, Barnett Shale in the Bend Arch-Ft. Worth Basin, and Eagle Ford in the Western Gulf Basin) to address the following questions: (1) do changes from reaction with CO 2 and fluids at the micrometer and nanometer scale alter flow pathways and, in turn, impact hydrocarbon production, CO 2 storage, and seal integrity and (2) can CO 2 or fluid reactivity be predicted based on physical or chemical properties of shale formations? Experiments were conducted at 40 °C and 10.3 MPa to characterize the interaction between CO 2 and shale using X-ray diffraction (XRD), carbon and sulfur analysis, in situ Fourier transform infrared spectroscopy (FT-IR), feature relocation scanning electron microscopy coupled with energy-dispersive spectroscopy (SEM-EDS), mercury (Hg) intrusion porosimetry, and Brunauer-Emmett-Teller (BET) surface area and pore size analysis coupled with density functional theory (DFT) methods. Changes in mechanical, physical, and flow properties of shale cores due to CO 2 exposure were addressed using a New England Research Autolab 1500 and Xenon X-ray computed tomography (CT) scanning. Results showed that CO 2 did not promote significant reactivity with the shale if water was not present; only shales with swelling clays or residual interstitial pore water reacted with dry CO 2 to promote reactivity in shale. When water was added as a reactant, CO 2 formed carbonic acid and reacted with the shale to dissolve carbonate pockets, etched and pitted the shale matrix surfaces, and increased the microporosity and decreased nanoporosity. Porosity and permeability increased appreciably in core shale samples after exposure to CO 2 saturated fluid due to dissolution of carbonate. Shale mechanical properties were not altered. Trends were not observed that could tie CO 2 or fluid reactivity to physical or chemical properties of the shale formations at the basin scale from the samples we examined. However, if the shale contained significant amounts of carbonate and water was available to react with the CO 2 , pore sizes were altered in the matrix and permeability and porosity increased.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

Chemical interaction and enhanced interfacial ion transport in a ceramic nanofiber–polymer composite electrolyte for all-solid-state lithium metal batteries

This article reports the synergy between ceramic nanofibers and a polymer, and the enhanced interfacial Li-ion transport along the nanofiber/polymer interface in a solid-state ceramic/polymer composite electrolyte, in which a three-dimensional (3D) electrospun aluminum-doped Li 0.33 La 0.557 TiO 3 (LLTO) nanofiber network is embedded in a polyvinylidene fluoride-hexafluoropropylene (PVDF-HFP) matrix. Strong chemical interaction occurs between the nanofibers and the polymer matrix. Addition of the ceramic nanofibers into the polymer matrix results in the dehydrofluorination of the PVDF chains, deprotonation of the –CH 2 moiety and amorphization of the polymer matrix. Solid-state nuclear magnetic resonance (NMR) spectra reveal that lithium ions transport via three pathways: (i) intra-polymer transport, (ii) intra-nanofiber transport, and (iii) interfacial polymer/nanofiber transport. In addition, lithium phosphate is coated on the LLTO nanofiber surface before the nanofibers are embedded into the polymer matrix. The presence of lithium phosphate at the LLTO/polymer interface further enhances the chemical interaction between the nanofibers and the polymer, which promotes the lithium ion transport along the polymer/nanofiber interface. This in turn improves the ionic conductivity and electrochemical cycling stability of the nanofiber/polymer composite. As a result, the flexible LLTO/Li 3 PO 4 /polymer composite electrolyte membrane exhibits an ionic conductivity of 5.1 × 10 -4 S cm -1 at room temperature and an electrochemical stability window of 5.0 V vs. Li/Li + . A symmetric Li|electrolyte|Li half-cell shows a low overpotential of 50 mV at a constant current density of 0.5 mA cm -2 for more than 800 h. In addition, a full cell is constructed by sandwiching the composite electrolyte between a lithium metal anode and a LiFePO 4 -based cathode. Such an all-solid-state lithium metal battery exhibits excellent cycling performance and rate capability.

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

A High-Throughput Solver for Marginalized Graph Kernels on GPU

Here, we present the design and optimization of a solver for efficient and high-throughput computation of the marginalized graph kernel on General Purpose GPUs. The graph kernel is computed using the conjugate gradient method to solve a generalized Laplacian of the tensor product between a pair of graphs. To cope with the large gap between the instruction throughput and the memory bandwidth of the GPUs, our solver forms the graph tensor product on-the-fly without storing it in memory. This is achieved by using threads in a warp cooperatively to stream the adjacency and edge label matrices of individual graphs by small square matrix blocks called tiles, which are then staged in registers and the shared memory for later reuse. Warps across a thread block can further share tiles via the shared memory to increase data reuse. We exploit the sparsity of the graphs hierarchically by storing only non-empty tiles using a coordinate format and nonzero elements within each tile using bitmaps. We propose a new partition-based reordering algorithm for aggregating nonzero elements of the graphs into fewer but denser tiles to further exploit sparsity. We carry out extensive theoretical analyses on the graph tensor product primitives for tiles of various density and evaluate their performance on synthetic and real-world datasets. Our solver delivers three to four orders of magnitude speedup over existing CPU-based solvers such as GraKeL and GraphKernels. The capability of the solver enables kernel-based learning tasks at unprecedented scales.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Investigating Multiscale Spatial Distribution of Sulfur in a CNT Scaffold and Its Impact on Li–S Cell Performance

Ever increasing demand on high energy density batteries positions sulfur as a very promising cathode material for next-generation energy storage due to its high theoretical capacity of 1675 mAh/g. Electronically sulfur is highly insulating, and therefore integration of a conducting framework such as a carbon nanotube (CNT) scaffold with sulfur is a key aspect of the cathode design. Despite numerous efforts dedicated to S-CNT cathode development, increasing sulfur loading to above 1 mg/cm 2 while maintaining the cycling stability of the Li–S cell remains challenging. This could be partly due to the lack of understanding of the spatial distribution of sulfur in the CNT matrix and its location with respect to the morphology of the CNT scaffold. We demonstrate herein that the sulfur has a hierarchical distribution in the CNT cathode at high sulfur loading (>5 mg/cm 2 ) spanning multiple length scales (from nanometer to submillimeter). Sulfur infiltration into the CNT rather than the sulfur loading plays a key role in determining the redox reaction kinetics, Li + ion diffusion, and the galvanostatic cycling capacity and stability of Li–S cells. This study provides new insights for the design and fabrication of high loading, binder-free sulfur–carbon-based cathode architectures for next-generation high energy Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Three-dimensional imaging of mitochondrial cristae complexity using cryo-soft X-ray tomography

Mitochondria are dynamic organelles that change morphology to adapt to cellular energetic demands under both physiological and stress conditions. Cardiomyopathies and neuronal disorders are associated with structure-related dysfunction in mitochondria, but three-dimensional characterizations of the organelles are still lacking. In this study, we combined high-resolution imaging and 3D electron density information provided by cryo-soft X-ray tomography to characterize mitochondria cristae morphology isolated from murine. Using the linear attenuation coefficient, the mitochondria were identified (0.247 ± 0.04 µm -1 ) presenting average dimensions of 0.90 ± 0.20 µm in length and 0.63 ± 0.12 µm in width. The internal mitochondria structure was successfully identified by reaching up the limit of spatial resolution of 35 nm. The internal mitochondrial membranes invagination (cristae) complexity was calculated by the mitochondrial complexity index (MCI) providing quantitative and morphological information of mitochondria larger than 0.90 mm in length. The segmentation to visualize the cristae invaginations into the mitochondrial matrix was possible in mitochondria with MCI ≥ 7. Altogether, we demonstrated that the MCI is a valuable quantitative morphological parameter to evaluate cristae modelling and can be applied to compare healthy and disease state associated to mitochondria morphology.

3-D reconstruction↗
DOE OSTI2026

Locally purified maximally mixed states at scale: Entanglement pruning and symmetries

Locally Purified Density Operators (LPDOs) are state-of-the-art tensor network ansatze candidates that efficiently represent mixed quantum states at scale. However, given their non-uniqueness, their representational complexity is generally sub-optimal in practical computations. Here, in this work we perform a comprehensive numerical and analytical analysis and resolve this issue in the experimentally relevant limit where noise depolarizes the density operator into a maximally mixed state. To resolve the sub-optimality issue, we analyze two numerical tools, one analytic method, and detail the relations between them. The numerical tools used are fidelity-preserving truncations and isometric gauge transformations leveraging Riemannian optimizations over entropic objective functions. In addition, by invoking the injectivity and symmetry constraints of the maximally mixed LPDO, we also present analytical closed-form expressions for the disentangler and discuss their relation to numerical optimizers. Further, away from the maximally mixed state, our simulations highlight how the truncation threshold smoothly interpolate, as a function of depolarization, between established matrix product results and our new results. Our work shows how, by minimizing the resources required to represent key states of practical interest in experiment, the efficiency of tensor network algorithms can be substantially increased. This paves the path for uncovering tensor network’s fundamental scalability limits and latent potential in representing the wide locus of mixed quantum states that are accessible on near-term quantum devices.

Gangapuram, Amit Jamadagni [Oak Ridge National Lab↗
DOE OSTI2023

Designing Nuclear Fuels with a Multi-Principal Element Alloying Approach

Previous research has shown that multi-principal element alloys (MPEAs) using chromium, molybdenum, niobium, tantalum, titanium, vanadium, and zirconium can form stable body-centered-cubic (BCC) structures across a large temperature region (25°C to 1000°C). This is the same crystal structure as γ-uranium (U), which has shown desirable thermal and irradiation behavior in previous alloy fuel research. It is hypothesized then that the MPEA alloying approach can be used to produce a stable BCC uranium-bearing alloy and to retain its stability throughout anticipated operating regimes of power-producing reactors. Candidate elements were assessed using Monte Carlo N-Particle (MCNP) analysis to determine uranium densities necessary to make the alloy an economically viable fuel compared to conventional fuel forms. Following neutronic considerations, materials property databases and empirical predictors were used to determine the compositions with a high potential to form a BCC solid solution alloy. The final four alloys were MoNbTaU 2 , MoNbTiU 2 , NbTaTiU 2 , and NbTaVU 2 , which were cast using arc melting of raw elemental foils and chunks. Characterization of the fabricated alloys included scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and transmission electron microscopy. The results showed a two-phase system with a U-rich matrix phase surrounding the refractory precipitates. The U phase was found to contain varying concentrations of the alloying elements and was a BCC γ-U phase. These results warrant further research to identify ideal compositions for use as an advanced alloy fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗