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DOE OSTI2021

Experimental Investigation on the Performance Loss of Cross-Linked Polymers During Photo-Oxidative Aging

Abstract Polymeric substances have seen an unprecedented integration in countless applications and fields of life, subjecting them to a broad range of environmental conditions, which can cause a form of damage to the structural and mechanical properties of these components known as aging. In this study we investigate the effects of the degradation of polymeric materials due to the extended exposure to sunlight, which can be simulated through controlled photo-oxidative aging using ultraviolet (UV) radiation as the main catalyst of this phenomenon. The effects on mechanical behavior and chemical properties of four polymeric materials with different mechanical characteristics was accordingly monitored throughout the study. The materials range in hardness with the polyurethane adhesive being the hardest and acting plastically, followed by an acrylic which exhibits greater hardening with time, a polyurethane sealant, which behaves in an elastomeric manner, and a silicon sealant, which is the softest of the set. Samples were prepared and subjected to UV radiation at three different temperatures namely 45, 60 and 80°C, for different aging periods ranging from 1 day for higher temperatures to 150 days for lower ones. The samples were then subjected to the Fourier transform Infrared spectroscopy (FTIR) test to monitor the change in the chemical composition of the materials along the aging durations and conditions. The materials were then subjected to mechanical testing along two modes of mechanical loading, which are a simple tension until failure and a double-cyclic test with progressively increasing strain limits after every two successful cycles until the sample reaches failure. The samples are loaded at constant strain rates throughout both tests. These tests revealed the change of behavior of our materials along the aging periods and conditions. The changes in mechanical behavior vary across each individual material depending on the aging temperature and period, with the changes ranging from hardening to softening, embrittlement or an increase in the maximum strain the material can endure before failure. A general trend would be that most materials become harder after photo-oxidation, however due to the range of temperatures in the aging conditions, thermo-oxidation, which causes softening in some of the polymers, has an increasingly notable effect at higher temperatures. A visible correlation can be noted between the change in mechanical behavior and a change in absorbance of Infrared Radiation (IR) in the FTIR spectrum, as the greater the crosslinking throughout the polymer matrix, the lower the absorbance of IR radiation due to the increased stiffness of the overall macro-molecular structure.

Korayem, Abd-Elrahman↗

DOE OSTI2021

Comparing different density-matrix expansions for long-range pion exchange

Empirical energy density functionals (EDFs) are generally successful in describing nuclear properties across the table of nuclides. But their limitations motivate using the density-matrix expansion (DME) to embed long-range pion interactions into a Skyrme functional. Recent results on the impact of the pion were both encouraging and puzzling, necessitating a careful re-examination of the DME implementation. In this study, we take the first steps, focusing on two-body scalar terms in the DME. Exchange energies with long-range one-pion contributions are well approximated by all DME implementations considered, with preference for variants that do not truncate at two derivatives in every EDF term. The use of the DME for chiral pion contributions is therefore supported by this investigation. For scalar-isovector energies it is important to treat neutrons and protons separately. The results are found to apply under broad conditions, although self-consistency is not yet tested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

TX$^2$: Transformer eXplainability and eXploration

The Transformer eXplainability and eXploration (Martindale & Stewart, 2021), or TX 2 software package, is a library designed for artificial intelligence researchers to better understand the performance of transformer models (Vaswani et al., 2017) used for sequence classification. The tool is capable of integrating with a trained transformer model and a dataset split into training and testing populations to produce an ipywidget (Project Jupyter Contributors, 2021) dashboard with a number of visualizations to understand model performance with an emphasis on explainability and interpretability. The TX 2 package is primarily intended to integrate into a workflow centered around Jupyter Notebooks (Kluyver et al., 2016), and currently assumes the use of PyTorch (Paszke et al., 2019) and Hugging Face transformers library (Wolf et al., 2020). The dashboard includes visualization and data exploration features to aid researchers, including an interactive UMAP embedding graph (McInnes et al., 2018) to understand classification clusters, a word salience map that can be updated as researchers alter textual entries in near real time, a set of tools to understand word frequency and importance based on the clusters in the UMAP embedding graph, and a set of traditional confusion matrix analysis tools.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Hybrid gausslet/Gaussian basis sets

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians are orthogonalized to the gausslets, which are already orthonormal, and approximations are introduced to maintain the diagonal property of the two electron part of the Hamiltonian so that it continues to scale as the second power of the number of basis functions rather than the fourth. We introduce several corrections to the Hamiltonian designed to enforce certain exact properties, such as the values of certain two-electron integrals. We also introduce a simple universal energy correction that compensates for the incompleteness of the basis stemming from the electron–electron cusps based on the measured double occupancy of each basis function. We perform a number of Hartree Fock and full configuration interaction (full-CI) test calculations on two electron systems and Hartree Fock on a ten-atom hydrogen chain to benchmark these techniques. The inclusion of the cusp correction allows us to obtain complete basis set full-CI results for the two electron cases at the level of several micro-Hartrees, and we see similar apparent accuracy for Hartree Fock on the ten-atom hydrogen chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Carbon nanofibers (CNFs) dispersed in ultra-high performance concrete (UHPC): Mechanical property, workability and permeability investigation

This paper presents experimental data on the effect of carbon nano-fiber (CNF) dispersion on mechanical behavior, workability, and permeability of ultra-high-performance concrete containing CNF (UHPC-CNF). The addition of CNFs in concrete has been shown to provide improved performance. However, an inhomogeneous distribution of CNFs in the cement matrix can result in no impact or decreased mechanical performance. Due to the van der Waal's forces and hydrophobic surface properties of the CNFs, good dispersion in mix fluids and cement paste is challenging. Experimental studies of UHPC-CNF with different dispersion methods are provided. Further mixing with optimized UHPC paste allowed for the investigation of the optimal dosage of CNFs, impact on porosity, compressive strength, flexural strength, hydration rate, and slump. Scanning electron microscopy (SEM) analysis visually revealed the effect of dispersion. Our results indicate that shear mixing and subsequent ultrasonic dispersion with chemical surfactants can provide a well-dispersion liquid admixture of CNFs resulting in high mechanical performance of UHPC-CNFs composites. The water permeability and chloride resistance of optimized UHPC-CNFs composites were further evaluated with the wicking test and ponding test to reveal improved performance for these properties as well.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A weighted Shifted Boundary Method for free surface flow problems

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods and was recently introduced for the Poisson, linear advection/diffusion, Stokes, Navier-Stokes, acoustics, and shallow-water equations. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we extend the SBM to the simulation of incompressible Navier-Stokes flows with moving free-surfaces, by appropriately weighting its variational form with the elemental volume fraction of active fluid. This approach prevents spurious pressure oscillations in time, which would otherwise be produced if the total active fluid volume were to change abruptly over a time step. In fact, the proposed weighted SBM method induces small mass (i.e., volume) conservation errors, which converge quadratically in the case of piecewise-linear finite element interpolations, as the grid is refined. Finally, we present an extensive set of two- and three-dimensional tests to demonstrate the robustness and accuracy of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Testing general relativity on cosmological scales at redshift z ∼ 1.5 with quasar and CMB lensing

ABSTRACT We test general relativity (GR) at the effective redshift $\bar{z} \sim 1.5$ by estimating the statistic EG, a probe of gravity, on cosmological scales $19 - 190\, h^{-1}{\rm Mpc}$. This is the highest redshift and largest scale estimation of EG so far. We use the quasar sample with redshifts 0.8 < z < 2.2 from Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey Data Release 16 as the large-scale structure (LSS) tracer, for which the angular power spectrum $C_\ell ^{qq}$ and the redshift-space distortion parameter β are estimated. By cross-correlating with the Planck 2018 cosmic microwave background (CMB) lensing map, we detect the angular cross-power spectrum $C_\ell ^{\kappa q}$ signal at $12\, \sigma$ significance. Both jackknife resampling and simulations are used to estimate the covariance matrix (CM) of EG at five bins covering different scales, with the later preferred for its better constraints on the covariances. We find EG estimates agree with the GR prediction at $1\, \sigma$ level over all these scales. With the CM estimated with 300 simulations, we report a best-fitting scale-averaged estimate of $E_G(\bar{z})=0.30\pm 0.05$, which is in line with the GR prediction $E_G^{\rm GR}(\bar{z})=0.33$ with Planck 2018 CMB + BAO matter density fraction Ωm = 0.31. The statistical errors of EG with future LSS surveys at similar redshifts will be reduced by an order of magnitude, which makes it possible to constrain modified gravity models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Influence of weave architecture on mechanical response of SiC f -SiC m tubular composites

Due to their high resistance to radiation damage and elevated temperature, silicon carbide fiber-reinforced, silicon carbide matrix composites (SiC f -SiC m ) are identified as potential cladding structures for use in nuclear reactors. In this study, four composite architectures with varying ply numbers along the thickness direction and different biaxial or triaxial plain weave orientations at either 45° or 60°, were systematically evaluated under various stress states to assess the influence of weave architecture on mechanical performance. Experiments were conducted on SiC f -SiC m composite tubes under tensile hoop, axial compression, and rotating flexural loading to evaluate the mechanical response and investigate the failure modes using high-speed imaging and digital image correlation (DIC) techniques. It was found that for tensile hoop burst and flexural loading, the braiding angle had the most significant influence on the strength of the composite, whereas the effect of fiber angle was more limited for compression testing. Under axial compression a unique failure mode where a microcrack nucleates and grows only to a length equal to the thickness of a single yarn was identified. This crack growth behavior is reflected as periodic oscillations in the load-displacement response. For both axial and hoop loading, regardless of weave angle and number of plies, failure always initiated parallel to the tube axis in a single yarn and the cumulative interaction of these microcracks lead to either axial burst or fracture at an angle to the tube axis along a yarn. Furthermore, these results point to the importance of customizing the design of tube architecture for enhanced performance in specified nuclear applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Measurements of three-flavor neutrino oscillations from a PISCES two-detector fit to the NOvA Experiment data

NOvA is a long-baseline neutrino oscillation experiment with two functionally identical detectors: a Near Detector (ND) at Fermilab, placed 1 km from the neutrino source, and a Far Detector (FD) located 810 km away from the ND in Minnesota. NOvA s primary physics goals are to measure the neutrino oscillation parameters $\theta_{23}$ and $\Delta m^2_{32}$ with high precision, determine the neutrino mass hierarchy, and constrain the value of $\delta_{CP}$, primarily via the study of muon neutrino to electron neutrino oscillation. Extracting values for oscillation parameters from fits to data usually relies on treating systematic uncertainties as nuisance parameters, a strategy that suffers from poor scalability as the number of uncertainties becomes larger. This work introduces PISCES (Parameter Inference with Systematic Covariance and Exact Statistics), a novel method that circumvents this scalability problem by encoding systematic uncertainties into a covariance matrix. PISCES utilizes a nested minimization in which optimal systematic pulls are first computed using the covariance matrix in an inner minimization step, then the oscillation parameters are profiled over in the outer minimization. PISCES also uses a Poisson Likelihood term, making it ideal for the inclusion of low-statistic samples in the fits. PISCES is a flexible framework that also supports complex fits, such as a joint Near and Far detector fit. In the standard NOvA analysis, oscillation parameters are extracted using an extrapolation technique in which the ND data indirectly constrain the FD prediction via a ratio method. PISCES, on the other hand, enables a simultaneous ND+FD fit, allowing the high-statistics ND data to directly constrain systematic uncertainties across all samples. This thesis presents the full PISCES joint ND+FD fit for the NOvA three-flavor analysis, details its implementation, and evaluates its performance through extensive robustness tests and fake data studies. It also provides a comparison between the PISCES joint ND+FD results and the standard NOvA extrapolation method using the full NOvA 10-year data set. The results demonstrate that PISCES can successfully fit NOvA data while incorporating the constraints from the ND detectors consistently, using physically motivated systematic uncertainties to account for data/MC discrepancies.

Rajaoalisoa, Miriama [Cincinnati U.]↗

DOE OSTI2026

Retention and surface morphology evaluation of fine-grain dispersion-strengthened tungsten for plasma-facing component applications

This study exposed novel fine-grain dispersion-strengthened tungsten (W) to high fluence, low energy deuterium (D) and helium (He) plasmas to evaluate how material microstructure and composition affect hydrogen retention and surface morphology. Tested materials included fine-grain dispersion-strengthened tungsten (DSW) with 3 wt% zirconium carbide (ZrC) dispersoids, fine-grain dense W without any dispersoids (FGW), and coarse-grained polycrystalline ‘ITER-grade’ W. Samples were exposed to D 2 + and He + plasmas at fusion-relevant fluences (∼10 25 m -2 ) and ion energies (75 eV) over a range of temperatures (200 °C, 300 °C, 450 °C for D, 850 °C for He). Helium ion microscopy was performed on the exposed samples to evaluate surface morphology changes and material integrity. After D plasma exposure, the ZrC dispersoids showed near-surface degradation at exposure temperatures above 300 °C, but no detrimental morphology changes were observed for the adjacent W grains. After He plasma-exposure, nano-structured fuzz formation was observed in the tungsten matrix of all samples. The ZrC dispersoids maintained their integrity despite the surrounding fuzz growth, with clear delineation between the W fuzz and dispersoid regions. Thermal desorption spectroscopy showed that ZrC DSW consistently retained more D than the FGW by about a factor of 2 across all temperatures. At 200 °C and 300 °C, the ITER-W displayed lower D retention than both the DSW and FGW, however at 450 °C ITER-W showed the highest retention, about 50% more than DSW. He retention was comparable across all samples, with the highest retention observed in the fine-grain W, only 26% higher than in ITER-W. These insights on retention behavior will inform further optimization of these novel fine-grained tungsten materials with and without dispersoid additives.

Dispersion-strengthened tungsten↗

DOE OSTI2025

Experimental Comparison of Elastomeric Materials for Hydraulic Seal Durability under Reciprocating Conditions

Wave Energy Converters (WECs) rely on hydraulic Power Take-Off (PTO) systems to transform the kinetic energy of ocean waves into electricity, where hydraulic seals play a critical role in preventing fluid leakage and ensuring watertight operation under harsh marine conditions. However, seal degradation due to wear, fatigue, and corrosion remains a key challenge limiting system reliability and increasing maintenance costs. In this study, the tribological performance of elastomeric materials for hydraulic sealing applications that are based on commercial polyurethane and custom-compounded Ethylene Propylene Diene Monomer (EPDM) is investigated. Using a CSM tribometer, reciprocating wear tests were conducted in accordance with ASTM G133 under dry sliding conditions, with normal loads ranging from 3 to 10 N, and sliding speeds of 10 to 30 mm/s. Coefficient of friction (COF), specific wear rate, and worn surface morphology are evaluated to understand how load, velocity, and material composition affect seal durability. Improved wear stability and high Shore A hardness (93–94) were demonstrated by the commercial thermoplastic polyurethane (Duralast 4203 and 4758). EPDM-based compounds showed different filler-dependent behaviors, formulations filled with carbon black (E3) had the lowest wear rate (1.45 × 10?4 mm³ N?¹ m?¹) and increased load-bearing capacity, while samples modified with silica and plasticizer (E4, E5) had better conformability and damping but less hardness. Compounded EPDMs showed wider deformation zones because of their lower modulus and filler-matrix interfacial fluctuations, while commercial grades exhibited shallower wear scars (= 380 µm), according to optical profilometry. The Archard model-based lifetime estimation showed that, under 10 N and 30 mm/s, operational endurance ranged from 3.1 to 6.2 years. Because of its low wear rate and steady interfacial behavior, E3 had the longest anticipated life. For medium-load hydraulic sealing applications, these results demonstrate the possibility of customized EPDM formulations as affordable substitutes for commercial polyurethanes. They also offer a quantitative foundation for material selection and lifespan prediction.

Durability↗

DOE OSTI2020

Development and evaluation of a list mode neutron coincidence collar for spatial response measurements of fresh fuel assemblies

A traditional safeguards neutron coincidence counting system, the Neutron Coincidence Collar, has been modified to incorporate individual preamplifiers on each of its 18 3He tubes in active interrogation mode. When used with list mode data acquisition (LMDA) and analysis, a signal from each 3He tube can be recorded and analyzed to allow a spatial response measurement to be performed on an item based on count rate and 3He tube location within the system. The ultimate goal of this project is to demonstrate the capabilities of a list mode response matrix for the nondestructive assay of fresh nuclear fuel assemblies. To enable partial defect detection of fuel pin locations and absences within an assembly, the project aims to extend well-established correlated neutron analysis techniques on a preexisting Neutron Coincidence Collar by extracting a greater number of useful signatures from the system than are currently generated. LMDA, combined with the addition of multiple preamplifiers, facilitates this capability by increasing the number of simultaneous signals that can be measured; this allows an in-depth analysis of neutron coincidence events to determine a fissioning item’s location based on the measured doubles count rate in various channel logic coincidence combinations. All of this can be done from a single measurement pulse train in offline analysis, which is the major benefit provided by LMDA. Through various stages of development and testing, a Mirion Technologies model JCC-71 Neutron Coincidence Collar has been successfully retrofit with modern electronics designed in-house at Oak Ridge National Laboratory, matching preexisting JAB-01 electronics performance, while maintaining the original system footprint. This paper presents these various stages of development and experimental evaluation of the proof of concept system.

Moore, Angela S.↗

DOE OSTI2023

Higher-Order Corrections to Optimisers based on Newton's Method

The Newton, Gauss–Newton and Levenberg–Marquardt methods all use the first derivative of a vector function (the Jacobian) to minimise its sum of squares. When the Jacobian matrix is ill-conditioned, the function varies much faster in some directions than others and the space of possible improvement in sum of squares becomes a long narrow ellipsoid in the linear model. This means that even a small amount of nonlinearity in the problem parameters can cause a proposed point far down the long axis of the ellipsoid to fall outside of the actual curved valley of improved values, even though it is quite nearby. This paper presents a differential equation that ‘follows’ these valleys, based on the technique of geodesic acceleration, which itself provides a 2 nd order improvement to the Levenberg–Marquardt iteration step. Higher derivatives of this equation are computed that allow n th order improvements to the optimisation methods to be derived. These higher-order accelerated methods up to 4 th order are tested numerically and shown to provide substantial reduction of both number of steps and computation time.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Rapid monitoring of fermentations: a feasibility study on biological 2,3-butanediol production

2,3-butanediol (2,3-BDO) is an economically important platform chemical that can be produced by the fermentation of sugars using an engineered strain of Zymomonas mobilis . These fermentations require continuous monitoring and modification of fermentation conditions to maximize 2,3-BDO yields and minimize the production of the undesired coproducts glycerol and acetoin. Because of the time required for sampling and off-line chromatographic measurement of fermentation samples, the ability of fermentation scientists to modify fermentation conditions in a timely manner is limited. The goal of this study was to test if near-infrared spectroscopy (NIRS) along with multivariate statistics could reduce the time needed for this analysis and enable real-time monitoring and control of the fermentation. In this work we developed partial least squares (PLS) calibration models to predict the concentrations of glucose, xylose, 2,3-BDO, acetoin, and glycerol in fermentations via NIRS using two different spectrometers and two different spectroscopy modalities. We first evaluated the feasibility of rapid NIRS monitoring through experiments where we measured the signals from each analyte of interest and built NIRS-based PLS models using spectra from synthetic samples containing uncorrelated concentrations of these analytes. All analytes showed unique spectral signatures, and this initial modeling showed that all analytes could be detected simultaneously. We then began work with samples from laboratory fermentation experiments and tested the feasibility of regression model development across two spectral collection modalities (at-line and on-line) and two instruments: a laboratory-grade instrument and a low-cost instrument with a more limited spectral range. All modalities showed promise in the ability to monitor Z. mobilis fermentations of glucose and xylose to 2,3-BDO. The low-cost instrument displayed a lower signal-to-noise ratio than the laboratory-grade instrument, which led to comparatively lower performance overall, but still provided sufficient accuracy to monitor fermentation trends. While the ease of use of on-line monitoring systems was favored as compared to at-line systems due to the lack of sampling required and potential for automated process control, we observed some decrease in performance due to the additional complexity of the sample matrix. We have demonstrated that NIRS combined with multivariate analysis can be used for at-line and on-line monitoring of the concentrations of glucose, xylose, 2,3-BDO, acetoin, and glycerol during Z. mobilis fermentations. The decrease in signal-to-noise ratio when using a low-cost spectrometer led to greater prediction error than the laboratory-grade spectrometer for at-line monitoring. The on-line monitoring modality showed great promise for real time process control via NIRS.

09 BIOMASS FUELS↗

DOE OSTI2020

Dehalogenation of electrochemical processing salt simulants with ammonium phosphates and immobilization of salt cations in an iron phosphate glass waste form

This study demonstrates the conversion of simulated pyroprocessing salt wastes [i.e., ER(SF) and ERV2] into chemically durable iron phosphate glass waste forms through reactions with ammonium hydrogen phosphate precursors [i.e., NH4H2PO4 and (NH4)2HPO4] and added Fe2O3. The reaction of the salt simulants with the phosphate precursors resulted in dehalogenation of the salt through the production of NH4Cl and NH4I (along with water), of which the NH4Cl can be used to produce UCl3 oxidant for use in the electrorefiner during pyroprocessing. These iron phosphate glasses contain a notably higher waste loading than the baseline glass-bonded sodalite ceramic waste form, which requires about 70 vol% sodalite to accommodate Cl from the salt, because they are dehalogenated prior to vitrification. The high waste loadings coupled with higher bulk densities (~3×103 kg/m3) than glass-bonded sodalite (~2.3×103 kg/m3) mean that these glasses have a higher storage volume, i.e., the volume required to immobilize a given mass of waste. The iron phosphate glass waste forms were characterized using a variety of techniques including physical property measurements and chemical durability testing. Following initial testing, a proof-of-concept demonstration was conducted to show that the NH4Cl generated from this process could be used to produce UCl3 using depleted uranium dendrites as a feedstock.

phosphate glass, pyroprocessing, waste forms, salt↗

DOE OSTI2022

Studying the effect of drug-to-excipient ratio on drug release profile for drug coated balloons

Drug-coated balloons (DCB) have emerged as the alternative procedure for restenosis because of their ability to treat a variety of occlusion types with a uniform dose of anti-proliferative drugs. DCB are balloons coated with antiproliferative drugs encapsulated in a polymer matrix. There are several types of coating matrices used to produce DCB. In this study, the relationship between coating composition and drug release under physiologically relevant conditions was examined to understand how differences in coating composition impacts the drug transfer from the balloon surface to the simulated body fluids. To conduct the experiments, the balloons were coated with different paclitaxel (drug)-to-iopromide (excipient) ratios (3:1, 3:2 and 1:2) using an in-house developed micro-pipetting method. Scanning electron microscopy (SEM) images showed that the 3:1 PTX:IOP ratio produced a more uniform, crystalline microstructure with a thinner coating throughout the balloon surface compared to the other drug-to-excipient ratios. The 1:2 PTX:IOP ratio showed the least crystalline microstructure among the three ratios evaluated in this study. Three different drug elution conditions were tested. The amount of drug released to the medium was quantified by high performance liquid chromatography (HPLC). Our soaking study and submerge & deploy study showed that ~20% of the drug transferred to the target site under physiological conditions. A track and deploy method was performed using a “mock” artery, to simulate an in vitro environment. Coated balloons were passed through the mock artery to mimic tracking turns the balloon within the arteries during the angioplasty procedures. Seven elution samples were collected at different stages of the procedure. Finally, drug release results suggest that the higher excipient ratio helps to deliver the lipophilic drug to the target site under simulated conditions but causes higher drug loss during the balloon transfer process.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation

Abstract We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional Mott insulator represented by a half-filled Hubbard chain. The Auger spectrum is usually calculated by assuming that, after the creation of a core-hole, the system thermalizes almost instantaneously. This leads to a relatively simple analytical expression that uses the ground-state with a core-hole as a reference state and ignores all the transient dynamics related to the screening of the core-hole. In this picture, the response of the system can be associated to the pair spectral function. On the other hand, in our numerical calculations, the core hole is created by a light pulse, allowing one to study the transient dynamics of the system in terms of the pulse duration and in the non-perturbative regime. Time-dependent density matrix renormalization group calculations reveal that the relaxation process involves the creation of a polarization cloud of doublon excitations that have an effect similar to photo-doping. As a consequence, there is a leak of spectral weight to higher energies into what otherwise would be the Mott gap. For longer pulses, these excited states, mostly comprised of doublons, can dominate the spectrum. By changing the duration of the light-pulse, the entire screening process can be resolved in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Characterization of elastic mechanical properties of Tuscaloosa Marine Shale from well logs using the vertical transversely isotropic model

To avoid steep declines in the Tuscaloosa Marine Shale (TMS) production, wells are fracture-stimulated to release the hydrocarbons trapped in the matrix of the formation. An accurate estimation of Young’s modulus and Poisson’s ratio is essential for hydraulic fracture propagation. In addition, ignoring the highly heterogeneous and anisotropic character of TMS can lead to erroneous stress values, which subsequently affect hydraulic fracture width estimates and the overall hydraulic fracturing process. We have developed an empirical 1D geomechanical model that takes into account VTI anisotropy, and it is used to characterize the elastic mechanical properties of TMS in two wells. In the analyzed formation, the vertical Poisson’s ratio is less than the horizontal Poisson’s ratio, which suggests the necessity of an alternative to the ANNIE equations. The stiffness coefficients [Formula: see text] and [Formula: see text] were estimated using the relationships developed from the ultrasonic core data available for the two TMS. Further, correlations between the static and dynamic properties from laboratory tests were used to improve the minimum horizontal stress calculation. We compare VTI Young’s moduli, Poisson’s ratios, and minimum horizontal stress with the isotropic solution. VTI modeling improves the estimation of the elastic mechanical properties. The isotropic solution underestimates the minimum horizontal stress in the formation. Moreover, it was shown that the 20 ft shale interval below the TMS base is characterized by a low Young’s modulus (the vertical Young’s modulus is equal to 20 GPa, whereas the horizontal Young’s modulus is equal to 40 GPa) and may be a frac barrier.

Geochemistry & Geophysics↗