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DOE OSTI2022

Applying Quantum Tomography to Hadronic Interactions

A proper description of inclusive reactions is expressed with density matrices. Quantum tomography reconstructs density matrices from experimental observables. We review recent work that applies quantum tomography to practical experimental data analysis. Almost all field-theoretic formalism and modeling used in a traditional approach is circumvented with great efficiency. Tomographically-determined density matrices can express information about quantum systems which cannot in principle be expressed with distributions defined by classical probability. Topics such as entanglement and von Neumann entropy can be accessed using the same natural language where they are defined. A deep relation exists between separability, as defined in quantum information science, and factorization, as defined in high energy physics. Factorization acquires a non-perturbative definition when expressed in terms of a conditional form of separability. An example illustrates how to go from data for momentum 4-vectors to a density matrix while bypassing almost all the formalism of the Standard Model.

Martens, J. C.↗

DOE OSTI2020

Faster Johnson–Lindenstrauss transforms via Kronecker products

The Kronecker product is an important matrix operation with a wide range of applications in signal processing, graph theory, quantum computing and deep learning. In this work, we introduce a generalization of the fast Johnson–Lindenstrauss projection for embedding vectors with Kronecker product structure, the Kronecker fast Johnson–Lindenstrauss transform (KFJLT). The KFJLT reduces the embedding cost by an exponential factor of the standard fast Johnson–Lindenstrauss transform’s cost when applied to vectors with Kronecker structure, by avoiding explicitly forming the full Kronecker products. Here, we prove that this computational gain comes with only a small price in embedding power: consider a finite set of $p$ points in a tensor product of $d$ constituent Euclidean spaces $\bigotimes _{k=d}^{1}{\mathbb{R}}^{n_k}$, and let $N = \prod _{k=1}^{d}n_k$. With high probability, a random KFJLT matrix of dimension $m \times N$ embeds the set of points up to multiplicative distortion $(1\pm \varepsilon )$ provided $m \gtrsim \varepsilon ^{-2} \, \log ^{2d - 1} (p) \, \log N$. We conclude by describing a direct application of the KFJLT to the efficient solution of large-scale Kronecker-structured least squares problems for fitting the CP tensor decomposition.

Kronecker structure↗

DOE OSTI2025

Enhanced upconversion and photoconductive nanocomposites of lanthanide-doped nanoparticles functionalized with low-vibrational-energy inorganic ligands

Upconverting nanoparticles (UCNPs) convert near-infrared (IR) light into higher-energy visible light, allowing them to be used in applications such as biological imaging, nano-thermometry, and photodetection. It is well known that the upconversion luminescent efficiency of UCNPs can be enhanced by using a host material with low phonon energies, but the use of low-vibrational-energy inorganic ligands and non-epitaxial shells has been relatively underexplored. Here, we investigate the functionalization of lanthanide-doped NaYF4 UCNPs with low-vibrational-energy Sn2S64- ligands. Raman spectroscopy and elemental mapping are employed to confirm the binding of Sn2S64- ligands to UCNPs. This binding enhances upconversion efficiencies up to a factor of 16, consistent with an increase in the luminescent lifetimes of the lanthanide ions. Annealing Sn2S64--capped UCNPs results in the formation of a nanocomposite comprised of UCNPs embedded within an interconnected matrix of SnS2, enabling each UCNP to be electrically accessible through the semiconducting SnS2 matrix. This facilitates the integration of UCNPs into electronic devices, which we demonstrate through the fabrication of a UCNP-SnS2 photodetector that detects UV and near-IR light. Our findings show the promise of using inorganic capping agents to enhance the properties of UCNPs while facilitating their integration into optoelectronic devices.

Pan, Jia-Ahn↗

DOE OSTI2023

Exploiting Kronecker structure in exponential integrators: Fast approximation of the action of φ $-$functions of matrices via quadrature

Here, in this article, we propose an algorithm for approximating the action of φ $-$ functions of matrices against vectors, which is a key operation in exponential time integrators. In particular, we consider matrices with Kronecker sum structure, which arise from problems admitting a tensor product representation. The method is based on quadrature approximations of the integral form of the φ $-$ functions combined with a scaling and modified squaring method. Owing to the Kronecker sum representation, only actions of 1D matrix exponentials are needed at each quadrature node and assembly of the full matrix can be avoided. Additionally, we derive a priori bounds for the quadrature error, which show that, as expected by classical theory, the rate of convergence of our method is supergeometric. Guided by our analysis, we construct a fast and robust method for estimating the optimal scaling factor and number of quadrature nodes that minimizes the total cost for a prescribed error tolerance. We investigate the performance of our algorithm by solving several linear and semilinear time-dependent problems in 2D and 3D. The results show that our method is accurate and orders of magnitude faster than the current state-of-the-art.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Updates to the n+ 63,65 Cu Evaluations in the Resolved Resonance Region [Slides]

This presentation discusses the motivation and background of the n+ 63,65 Cu Evaluations in the Resolved Resonance Region which is to study the interaction of neutrons with copper as it is important in nuclear applications since critical assembly configurations include metallic copper as reflector. In support to the U.S. Department of Energy (DOE) Nuclear Criticality Safety Program (NCSP), measurements and related evaluations of 63,65 Cu isotopes were selected to improve the agreement with the benchmarks and to assess the importance of the angular distribution data for reactor calculations. Previous and current evaluation work is supported by an experimental campaign initiated before 2010, the 63,65 Cu R-matrix analysis generated resonance parameters up to 300 keV. However, due to outstanding issues in the benchmark performance, ENDF/B-VIII.0 library released a truncated set of resonance parameters up to 100 keV. The goal of this work is to generate an updated set of resonance parameters in the 100-300 keV range to improve the benchmark performance of 63,65 Cu isotopes. In conclusion, R-matrix analysis to update 63,65 Cu evaluations was performed to simultaneously improve benchmark performance and extend the RRR to 300 keV. The benchmark calculations suggest the increased capture cross sections are beneficial, however, further investigation of the measured capture data is needed to understand the large normalization scaling factor needed to improve the reactivity. Also, the copper-reflected benchmarks indicate the need to further investigate angular distributions and extension of RRR to 300 keV is aided well by level statistics considerations. Work to refine the fit of individual resonances is ongoing.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2021

Hydro-mechanical measurements and x-ray imaging of sheared crystalline rock fractures from EGS Collab experiments 1 & 2

Measuring hydro-mechanical properties of natural fractures is a prerequisite for optimizing hydraulic stimulation design and well placement. We completed experiments to characterize shear on natural fractures in schist, amphibolite, and rhyolite specimens drilled from EGS Collab Project’s field sites at the Sanford Underground Research Facility (SURF) in South Dakota. A triaxial direct shear method and coupled x-ray imaging were used to perform hydroshearing and mechanical shearing at the site’s in-situ stress conditions. This produced simultaneous measurements of fracture and matrix strength, permeability, stress-dependent aperture, dilation, and friction strength. Our results identified that only a subset of the natural fractures was weak enough for hydroshearing. Generally, hydroshearing increases fracture permeability by a factor of 10 or more and the enhancement is retainable over time. However, the shear slip does not always result in permeability enhancement. High content of phyllosilicates was found to associate with exceptionally weak fractures that also exhibited poor or even negative enhancement after stimulation. Combining our measurements with site data, we can predict that most observable fractures at the two EGS Collab sites do not meet the criteria for hydroshearing before tensile opening. In some cases, the visible fractures are low permeability and as strong as the adjacent rock. To induce hydroshearing before tensile opening, injection must target known weak and favorably oriented fractures with confirmed pre-existing permeability.

58 GEOSCIENCES↗

DOE OSTI2025

Resummation for lattice QCD calculation of generalized parton distributions at nonzero skewness

Large-momentum effective theory (LaMET) provides an approach to directly calculate the x-dependence of generalized parton distributions (GPDs) on a Euclidean lattice through power expansion and a perturbative matching. When a parton’s momentum becomes soft, the corresponding logarithms in the matching kernel become non-negligible at higher orders of perturbation theory, which requires a resummation. But the resummation for the off-forward matrix elements at nonzero skewness ξ is difficult due to their multi-scale nature. In this work, we demonstrate that these logarithms are important only in the threshold limit, and derive the threshold factorization formula for the quasi-GPDs in LaMET. We then propose an approach to resum all the large logarithms based on the threshold factorization, which is implemented on a GPD model. We demonstrate that the LaMET prediction is reliable for [−1 + x 0 , −ξ − x 0 ] ∪ [−ξ + x 0 , ξ − x 0 ] ∪ [ξ + x 0 , 1 − x 0 ], where x 0 is a cutoff depending on hard parton momenta. Through our numerical tests with the GPD model, we demonstrate that our method is self-consistent and that the inverse matching does not spread the nonperturbative effects or power corrections to the perturbatively calculable regions.

hadronic spectroscopy↗

DOE OSTI2024

Terahertz Dirac Hyperbolic Metamaterial

Hyperbolic metamaterials (HMMs) are engineered materials with a hyperbolic isofrequency surface, enabling a range of interesting phenomena and applications including negative refraction, enhanced sensing, and subdiffraction imaging, focusing, and waveguiding. Existing HMMs primarily work in the visible and infrared spectral range due to the inherent properties of their constituent materials. Here, we demonstrate a THz-range Dirac HMM using topological insulators as the building blocks. Here, we find that the structure houses up to three high-wavevector volume plasmon polariton (VPP) modes, consistent with transfer matrix modeling and effective medium theory calculations. The VPPs have mode indices greater than 100, significantly larger than observed for VPP modes in HMMs made from metals or doped semiconductors while maintaining comparable quality factors. We attribute these properties to the two-dimensional Dirac nature of the electrons occupying the topological insulator surface states. Because these are van der Waals materials, these structures can be grown at a wafer-scale on a variety of substrates, allowing them to be integrated with existing THz structures and enabling next-generation THz optical devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

A method to predict texture effect on ion beam channeling analysis of polycrystals and the application to study the mosaic spreading effect in highly oriented pyrolytic graphite

We propose a method to convert the channeling Rutherford backscattering spectrum yield map of a single crystal to a polycrystal through a matrix rotation technique. The rotation matrix is determined by the deviation of the crystal axial direction from the original z axis. The final yield map is created after averaging the rotated yields using the texture function as the weight factor. For highly oriented pyrolytic graphite (HOPG) exhibiting mosaic spread, the method leads to a Gaussian kernel averaging of the map obtained from a single crystal. The yield map of a single crystal is obtained by a simulation of ion trajectories in a potential field described by Moliere screened Coulomb potentials. Yield maps are calculated under various σ values (standard deviations of mosaic spread). The simulated results are compared with experimental results obtained using 1.2 MeV alpha particle. σ is extracted through the best fitting, demonstrating that the method can be used to obtain texture details. The effects of mosaic spread on minimum yield χ min and the half-width at half maximum of angular scans ψ ½ are systematically modeled and compared with previous theoretical equations. The study also shows that previous theoretical equations are valid only at small σ values. The proposed method can be applied to any type of polycrystal and is not limited to HOPG. It provides near-surface mosaic spread and crystallography information with a longitudinal depth resolution of tens of nanometers and is not influenced by grain shapes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Coreflood Tests to Evaluate Enhanced Oil Recovery Potential of Wettability-Altering Surfactants for Oil-Wet Heterogeneous Carbonate Reservoirs

Summary Oil-wetness and heterogeneity are two main factors that result in low oil recovery (OR) by waterflood in carbonate reservoirs. The injected water is likely to flow through high-permeability regions and bypass the oil in the low-permeability matrix. In this study, systematic coreflood tests were carried out in both “homogeneous” cores and “heterogeneous” cores with a wettability-altering surfactant. The homogeneous coreflood tests were conducted to evaluate surfactant retention, as well as to compare tertiary surfactant flooding with secondary surfactant flooding. The heterogeneous coreflood test was proposed to model bypassing in low-permeability matrix during waterfloods, and dynamic imbibition of surfactant into the low-permeability matrix. Surfactant retention results suggest that retention increases as initial oil saturation decreases. The retention of selected surfactant in the target reservoir cores was measured to be within a range of 0.07–0.12 mg/g-rock, which is economically acceptable. The results of homogeneous coreflood tests showed that both secondary waterflood and secondary surfactant flood can achieve high OR (>50%) from relatively homogeneous oil-wet cores. A shut-in phase after the surfactant injection resulted in a surge in oil production, which suggests that enough time should be given for wettability alteration by surfactants. The results of heterogeneous coreflood tests showed that more oil is bypassed in the tighter matrix by waterflood if the permeability is higher in the flooded layer and this bypassed oil is the target for the wettability-altering surfactant floods. Slow wettability-altering surfactant injection leads to imbibition into bypassed regions. When the oil-wet carbonate reservoirs have large unswept regions after waterflood, wettability-altering surfactants can significantly improve OR if enough time is given for imbibition.

Engineering↗

DOE OSTI2020

Interplay between fractional quantum Hall liquid and crystal phases at low filling

The nature of the state at low Landau-level filling factors has been a long-standing puzzle in the field of the fractional quantum Hall effect (FQHE). While theoretical calculations suggest that a crystal is favored at filling factors $\nu$≲1/6, experiments show, at somewhat elevated temperatures, minima in the longitudinal resistance that are associated with fractional quantum Hall effect at $\nu$ 1/7, 2/11, 2/13, 3/19, 1/9, 2/15, and 2/17, which belong to the standard sequences $\nu$ =n/(6n ± 1) and $\nu$=n/(8n ± 1). To address this paradox, we investigate the nature of some of the low-$\nu$ states, specifically $\nu$= 1/7, 2/13, and 1/9, by variational Monte Carlo, density matrix renormalization group, and exact diagonalization methods. We conclude that in the thermodynamic limit, these are likely to be incompressible fractional quantum Hall liquids, albeit with strong short-range crystalline correlations. Finally, this suggests a natural explanation for the experimentally observed behavior and a rich phase diagram that admits, in the low-disorder limit, a multitude of crystal-FQHE liquid transitions as the filling factor is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Skin factor and potential formation damage from chemical and mechanical processes in a naturally fractured carbonate aquifer with implications to CO 2 sequestration

Here, in this study, we investigate formation damage due to acidization and water injection tests into the naturally fractured carbonate Middle Duperow Formation at Kevin Dome, Montana, potentially diminishing the chance of a future successful Geological Carbon Sequestration (GCS) project. Multiple well-test analytical models, correlated with core description and lithology data, are used to determine flow behavior and communication between the water injection interval and surrounding formations. An improved three-dimensional (3D) geologic model with dual-continuum matrix and fracture properties is constructed based on most recent seismic, core, and water sample measurements. Brine injection is simulated to verify the interpretation from the analytical models, followed by CO 2 injection simulation. Geochemical calculations are performed to understand the in-situ processes that led to formation damage. Our findings suggest: (1) there are two possible scenarios that could lead to a positive total effective skin factor and permeability decline: partial penetration and formation damage; (2) analytical models indicate a positive total skin factor, contradicting results of a previous study suggesting that the well was mildly stimulated; (3) numerical simulation supports the formation damage hypothesis by matching the pressure buildup observed during the latter two brine injection tests; (4) several mechanical and chemical processes may have occurred during injection to clog the matrix/fracture system: anhydrite fines migration and/or calcite precipitation. We then make preventative suggestions for future GCS projects into carbonate reservoirs and remediation recommendations for GCS operation at the Kevin Dome.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Engineering chirality at wafer scale with ordered carbon nanotube architectures

Creating artificial matter with controllable chirality in a simple and scalable manner brings new opportunities to diverse areas. Here we show two such methods based on controlled vacuum filtration - twist stacking and mechanical rotation - for fabricating wafer-scale chiral architectures of ordered carbon nanotubes (CNTs) with tunable and large circular dichroism (CD). By controlling the stacking angle and handedness in the twist-stacking approach, we maximize the CD response and achieve a high deep-ultraviolet ellipticity of 40 ± 1 mdeg nm -1 . Our theoretical simulations using the transfer matrix method reproduce the experimentally observed CD spectra and further predict that an optimized film of twist-stacked CNTs can exhibit an ellipticity as high as 150 mdeg nm -1 , corresponding to a g factor of 0.22. Furthermore, the mechanical rotation method not only accelerates the fabrication of twisted structures but also produces both chiralities simultaneously in a single sample, in a single run, and in a controllable manner. The created wafer-scale objects represent an alternative type of synthetic chiral matter consisting of ordered quantum wires whose macroscopic properties are governed by nanoscopic electronic signatures and can be used to explore chiral phenomena and develop chiral photonic and optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

UBW (USLCI-Brightway2) [SWR-25-169]

Life cycle inventory (LCI) data are critical for robust life cycle assessment (LCA), yet many widely used datasets such as the U.S. Life Cycle Inventory (USLCI) are not natively compatible with advanced modeling frameworks like Brightway2. This work presents an automated pipeline to transform USLCI data into a fully functional Brightway2 project. The workflow performs systematic data cleaning, resolves duplicate process and exchange identifiers, and applies allocation to multi-output processes. Technosphere and biosphere flows are harmonized through unit conversions and a bridge mapping to the biosphere3 database, with comprehensive logging of missing flows and cutoff issues. The resulting Brightway2 database is validated using matrix diagnostics to ensure consistency of the technosphere, and is benchmarked via life cycle impact assessment (LCIA) methods such as ReCiPe and IPCC GWP. Outputs include reproducible CSV exports of corrected processes, elementary flows, characterization factors, and LCIA results, alongside backup utilities for project sharing. This pipeline lowers barriers for integrating USLCI data into open-source LCA workflows, enabling reproducible, validated LCA inventories within the Brightway 2 framework.

Ghosh, Tapajyoti [National Laboratory of the Rocki↗

DOE OSTI2021

Time-Lapse Integration at FWU: Fluids, Rock Physics, Numerical Model Integration, and Field Data Comparison

We present the current status of time-lapse seismic integration at the Farnsworth (FWU) CO2 WAG (water-alternating-gas) EOR (Enhanced Oil Recovery) project at Ochiltree County, northwest Texas. As a potential carbon sequestration mechanism, CO2 WAG projects will be subject to some degree of monitoring and verification, either as a regulatory requirement or to qualify for economic incentives. In order to evaluate the viability of time-lapse seismic as a monitoring method the Southwest Partnership (SWP) has conducted time-lapse seismic monitoring at FWU using the 3D Vertical Seismic Profiling (VSP) method. The efficacy of seismic time-lapse depends on a number of key factors, which vary widely from one application to another. Most important among these are the thermophysical properties of the original fluid in place and the displacing fluid, followed by the petrophysical properties of the rock matrix, which together determine the effective elastic properties of the rock fluid system. We present systematic analysis of fluid thermodynamics and resulting thermophysical properties, petrophysics and rock frame elastic properties, and elastic property modeling through fluid substitution using data collected at FWU. These analyses will be framed in realistic scenarios presented by the FWU CO2 WAG development. The resulting fluid/rock physics models will be applied to output from the calibrated FWU compositional reservoir simulation model to forward model the time-lapse seismic response. Modeled results are compared with field time-lapse seismic measurements and strategies for numerical model feedback/update are discussed. While mechanical effects are neglected in the work presented here, complementary parallel studies are underway in which laboratory measurements are introduced to introduce stress dependence of matrix elastic moduli.

4D↗

DOE OSTI2021

Compressed Expanded Natural Graphite (CENG) Processing for PCM Composites

The use of phase change materials (PCMs) in thermal energy storage applications has received considerable attention in recent decades. Organic PCMs are popular due to their high latent heat of fusion, noncorrosive properties, and relative stability over many charge and discharge cycles. A primary limitation of these materials is their low thermal conductivity. This has led researchers to develop various methods to increase thermal conductivity by seeding PCM with or impregnating them into more conductive materials. One method is to impregnate PCMs into compressed expanded natural graphite (CENG) matrices, which can improve thermal conductivity by a factor of 100. CENG matrices have received particular interest due to their low cost, high porosity, small (nano/micro) pore size, high pore density, high thermal conductivity, and ability to be compressed into many geometries. PCM/CENG matrix composites have been extensively studied; however, the effect that CENG processing has on PCM saturation and the overall matrix thermal conductivity has not been well investigated. This processing includes four major steps including graphite intercalation, thermal shock, compression, and PCM saturation. Intercalation involves soaking graphite flakes in sulfuric and/or nitric acid to intercalate the acids between the graphene layers. The graphite flakes are then subjected to a high-temperature thermal shock, during which the intercalated acid is gasified rapidly, pushing the graphene layers apart, resulting in accordion-shaped graphite "worms". The "worms" are then compacted to a desired bulk density and then soaked with molten PCM until fully saturated. The properties of the produced CENG matrix, and its ability to allow PCM permeation, are sensitive to the processing parameters, namely, the thermal shock temperature and exposure time, as well as the matrix apparent density or porosity. Here, we study the effect of the thermal shock conditions necessary to expand intercalated graphite flakes on PCM saturation and the expanded graphite's thermal conductivity and morphology. We found that the thermal shock temperature exhibits the greatest influence. At greater shock temperatures, SEM images showed that expanded graphite worms exhibited greater density of pores, thus increasing total surface area within the matrices. Increasing thermal shock temperature yielded greater overall PCM saturation, as well as an increased rate of saturation. Improvements in PCM saturation rate and overall saturation are obtained as the shock temperature is increased. Longer exposure to thermal shock also improves initial saturation rates and is beneficial if a shortened impregnation time is needed. Thermal shock conditions did not impact thermal conductivity; however, conductivity was largely affected by matrix porosity. A local maximum in axial thermal conductivity was observed at around 83% porosity, which is similar to that observed in previous studies.

compressed expanded natural graphite↗

DOE OSTI2020

Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Renormalization and matching for the Collins-Soper kernel from lattice QCD

The Collins-Soper kernel, which governs the energy evolution of transverse- momentum dependent parton distribution functions (TMDPDFs), is required to accurately predict Drell-Yan like processes at small transverse momentum, and is a key ingredient for extracting TMDPDFs from experiment. Earlier we proposed a method to calculate this kernel from ratios of the so-called quasi-TMDPDFs determined with lattice QCD, which are defined as hadronic matrix elements of staple-shaped Euclidean Wilson line operators. Here we provide the one-loop renormalization of these operators in a regularization-independent momentum subtraction (RI'/MOM) scheme, as well as the conversion factor from the RI'/MOM-renormalized quasi-TMDPDF to the $ \overline{\mathrm{MS}} $ scheme. We also propose a procedure for calculating the Collins-Soper kernel directly from position space correlators, which simplifies the lattice determination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗