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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Strategically Modified Ligand Incorporating Mixed Phosphonate and Carboxylate Groups to Enhance Performance in All-Iron Redox Flow Batteries

Iron redox flow batteries (Fe-RFBs) hold significant promise for achieving cost-effectiveness and utilizing abundant materials for stationary energy storage applications. Here, a design of a novel Fe complex utilizing a nitrogenous phosphonate/carboxylate mixed ligand, N,N-Bis(phosphonomethyl)glycine (BMPG), is presented to achieve high performance Fe anolyte. Compared to its all-phosphonate form, nitrilotri(methylphosphonic acid) (NTMPA), the new complex Fe(BPMG) 2 demonstrates a negatively shifted redox potential, resulting in ≈0.07 V (≈10%) increase in battery output voltage. Full battery testing paired with ferrocyanide catholyte demonstrates stable cycling (capacity degradation <0.0001%/cycle) over 730 consecutive charge/discharge cycles with Coulombic Efficiency of 100% at a current density of 20 mA cm -2 under near neutral pH (≈8). Of particular interest, density functional theory (DFT) studies and operando Raman measurements provide strong evidence supporting a molecular structure in BPMG, which reveals the mixed phosphonate/carboxylate groups in BPMG maintain the octahedral coordination of the Fe ion center with phosphonates exclusively, while leaving the carboxylate unbound for both Fe(II) and Fe(III) complexes. This structural similarity between BPMG-based Fe(II) and Fe(III) complexes effectively mitigates the slow redox reaction kinetics observed in Fe(NTMPA) 2 anolyte, where significant ligand reorientation occurs between Fe(II) and Fe(III) complexes.

25 ENERGY STORAGE↗
DOE OSTI2019

A visco-plastic framework for interface processes in sedimentary reservoir rocks at HPHT conditions

As energy operations face the challenge of reservoirs at ever-increasing depths, modelling the response of reservoir rocks at high pressure and high temperature (HPHT) conditions is a crucial step for successfully unlocking new resources. At these conditions, rocks can experience thermal and pressure sensitivity, as well as admit internal phase changes at the pore-solid interfaces that determine their macroscopic response to external loading. It is therefore expected that constitutive laws of Geomechanics should be enriched to accommodate such effects. In this work, a multi-physics constitutive theory for sedimentary rocks is proposed within the general framework of viscoplasticity. The viscosity of the material is assumed to be a function of the temperature, pore-pressure and energy required to alter the inter-granular interfaces. This energy is expressed through the chemical potentials of the phases involved during processes like chemical dissolution/precipitation of the interfaces or mechanical debonding. The resulting flow law and corresponding stress equilibrium are coupled to the energy and mass conservation laws, constituting a closed system of equations, which is solved using the Finite Element simulator REDBACK. A series of numerical tests for performance and calibration is then successfully performed against different types of reservoir rocks, confining pressures and temperatures (from room temperature to over 800K). Here, we show that the mechanical response of sedimentary porous rocks at strains usually achieved in laboratory testing can be explained by accounting for the interface processes taking place at the cementitious material bonding the grains, a process that can also determine the brittle-to-ductile transition of sedimentary rocks.

58 GEOSCIENCES↗
DOE OSTI2020

Durability evaluation of a Fe–N–C catalyst in polymer electrolyte fuel cell environment via accelerated stress tests

In this work, an “atomically-dispersed” iron-nitrogen-carbon (Fe–N–C) catalyst was used to provide a systematic comparison of platinum group metal (PGM)-free electrocatalyst degradation as a function of accelerated stress tests (ASTs) in an acidic polymer electrolyte fuel cell (PEFC). It was determined that the majority of catalyst degradation was caused by cell operation in presence of O 2 . In contrast, potential cycling of the Fe–N–C-containing cathode under inert atmosphere over typical PEFC cathode operation from 0.95 to 0.6 V had little to no effect. The increase in kinetic overpotential is shown to be the major source of the PEFC performance decrease during the ASTs. These results continue to showcase the need for development of robust PGM-free electrocatalysts in concert with improved electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2024

Integration of Rucio Metadata in Belle II

Rucio is a Data Management software that has become a de-facto standard in the HEP community and beyond. It allows the management of large volumes of data over their full lifecycle. The Belle II experiment located at KEK (Japan) recently moved to Rucio to manage its data over the coming decade (O(10) PB/year). In addition to its Data Management functionalities, Rucio also provides support for storing generic metadata. Rucio metadata already provides accurate accounting of the data stored all over the sites serving Belle II. Annotating files with generic metadata opens up possibilities for finer-grained metadata query support. We will first introduce some of the new developments aimed at providing good performance that were done to cover Belle II use-cases like bulk insert methods, metadata inheritance, etc. We will then describe the various tests performed to validate Rucio generic metadata at Belle II scale (O(100M) files), detailing the import and performance tests that were made.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks

Abstract Modern data mining techniques using machine learning (ML) and deep learning (DL) algorithms have been shown to excel in the regression-based task of materials property prediction using various materials representations. In an attempt to improve the predictive performance of the deep neural network model, researchers have tried to add more layers as well as develop new architectural components to create sophisticated and deep neural network models that can aid in the training process and improve the predictive ability of the final model. However, usually, these modifications require a lot of computational resources, thereby further increasing the already large model training time, which is often not feasible, thereby limiting usage for most researchers. In this paper, we study and propose a deep neural network framework for regression-based problems comprising of fully connected layers that can work with any numerical vector-based materials representations as model input. We present a novel deep regression neural network, iBRNet, with branched skip connections and multiple schedulers, which can reduce the number of parameters used to construct the model, improve the accuracy, and decrease the training time of the predictive model. We perform the model training using composition-based numerical vectors representing the elemental fractions of the respective materials and compare their performance against other traditional ML and several known DL architectures. Using multiple datasets with varying data sizes for training and testing, We show that the proposed iBRNet models outperform the state-of-the-art ML and DL models for all data sizes. We also show that the branched structure and usage of multiple schedulers lead to fewer parameters and faster model training time with better convergence than other neural networks. Scientific contribution: The combination of multiple callback functions in deep neural networks minimizes training time and maximizes accuracy in a controlled computational environment with parametric constraints for the task of materials property prediction.

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

A Spatially Explicit Individual-Based Modeling Approach to Evaluate the Cumulative Effects of Wind Energy Development on the Greater Sage-Grouse: Sensitivity Analysis and Validation of Key Parameters

To address the need for an approach to evaluate cumulative ecological impacts of wind energy development, particularly those on critical wildlife habitats and species, the authors developed a proof-of-concept, landscape-based, spatially explicit individual-based modeling (IBM) framework for populations of the greater sage-grouse (Centrocercus urophasianus) in Albany County, Wyoming, based on published and other available information on the life history of the species. This sage-grouse IBM estimates the spatial and temporal movements of sage-grouse based on modeled effects of habitat characteristics and developments on sage-grouse condition, survivorship, and reproduction. After completing the initial version of the model, we conducted a series of sensitivity analyses of key model parameters and validation of lek occurrences and spatial distributions to better understand performance of the model relative to observed values of important life history characteristics. The parameter sensitivity analysis was conducted as a series of one-factor-at-a-time tests in which the values of selected parameters were individually varied to evaluate the corresponding effects on model output. We examined the model’s response to changes in parameter values to gain insight into the overall robustness of the model, identify key driver parameters, and initiate qualitative validation. Five functions selected for sensitivity analyses were (1) the rate of change in body condition in relationship to habitat suitability index (HSI) of occupied habitat (condition change rate), (2) the effect of competition between individuals with overlapping home ranges expressed as a percentage reduction in HSI (competition factor), (3) value of condition at which survivorship probability is equal to zero (zero survivorship condition), (4) the relationship between female body condition and clutch size, and (5) the relationship between female body condition and nest success. We varied the parameter values to be tested for the sensitivity analysis around the original value used in the model (i.e., tested values were higher and lower than the model’s original value) to examine the effect of this variation on the predicted output of the model. Model outputs evaluated in the sensitivity analysis included (1) predicted age-class distribution (as measured by the percentage of immature individuals within the population); (2) predicted sex ratio; (3) predicted age-sex class distribution (percent of population in each of six age-sex classes, i.e., male and female juveniles, yearlings, and adults); (4) lifespan; (5) population size; and (6) spatial distribution. Of the five parameters analyzed, condition change rate, survivorship, clutch size, and nest success did not substantially affect any of the evaluated model outputs. For the predicted age-class distribution, the percentage of immature individuals predicted by the model for these four parameters ranged from 61.9% to 65.0%, which was reasonable with respect to the reference values of 51.4 to 57.8% in published studies. The ratio of females to males ranged from 1.09 to 1.14, which was comparable to the reference values of 1.2 to 3.0 presented in an existing study. The predicted mean lifespan ranged from 1.62 to 1.74 years, which appears to be reasonable with respect to the reference values of 0.9 to 1.1 years for sharp-tail grouse and greater prairie chickens presented by published studies. The predicted population size ranged from 1,877 to 3,140. This prediction would be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county. The predicted spatial distribution was not substantially affected by the parameter values examined. In our sensitivity analyses, the only tested parameter that had a noticeable effect on model output was competition factor. Over the range of values tested for this parameter, predicted population size exhibited the largest range (from 1,833 to 4,737) of all parameters tested. As the competition factor increased, the predicted population size decreased. This reflects the effect competition had on the number of individuals that could co occur in high-quality habitat patches. Despite this apparently significant effect, the range of values appears to be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county.

17 WIND ENERGY↗
DOE OSTI2023

Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6

This report summarizes the data collected on two test matrices of low-activity waste (LAW) glass compositions intended to expand the composition-property database: Low-Activity Waste (LAW) Phase 5: Expansion of LAW Glass Composition Boundaries and LAW Phase 6: High PCT and VHT Response Glass Matrix. Both matrix glass compositions were statistically designed to expand the LAW glass composition region. The analyses performed on these glasses include chemical composition (for target compositional verification), density, viscosity, electrical conductivity, crystal fraction, container centerline cooling with crystal identification, the product consistency test (PCT) response, the vapor hydration test (VHT) response, and sulfur solubility. Because of the slightly different scope of the two matrices, not all methods were applied to both matrices. Specifically, the following measurements were taken only on the LAW Phase 5: Expansion of LAW Glass Composition Boundaries glasses: crystal fraction as a function of temperature, density (ρ), viscosity (η), and electrical conductivity (EC, e). Combined, these data contribute a significant amount, 51 glasses, to the database for high LAW loaded enhanced waste glasses. Most of these data are focused near the boundaries of acceptable PCT and VHT responses, where prediction uncertainties are most impactful.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Multifunctional Fiber-Reinforced Polymer Composites for Damage Detection and Memory

Self-structural health monitoring (SHM) functionalities for fiber-reinforced polymer composites have become highly sought after to ensure the structural safety of newly advancing components in the automotive, civil, mechanical, and aerospace industries. This paper introduces a self-damage detection and memory (SDDM) hybrid composite material, where the structural carbon fiber tow is transformed into a piezoresistive sensor network, and the structural glass fiber operates as electrical insulation. In this study, SDDM specimens were fabricated, and tensile and impact tests were performed. The tensile tests of SDDM specimens find two distinct loading peaks: first where the carbon fiber fails, and second where the glass fiber fails. A linear correlation was observed between the carbon fiber resistance and composite strain up to a threshold, beyond which a sharp nonlinear increase in resistance occurred. The resistance then approached infinity, coinciding with the first loading peak and failure of the carbon fiber elements. This demonstrates the potential for a damage early warning threshold. Additionally, the effect of stitching the sensor tow in a zig-zag pattern over a large area was investigated using tailored fiber placement (TFP) of 1-loop, 3-loop, and 5-loop specimens. Tensile testing found that increasing the number of loops improved the sensor’s accuracy for strain sensing. Furthermore, impact tests were conducted, and as the impact energy progressively increased, the sensor resistance permanently increased. This illustrates a capability for self-memory of microdamage throughout the life cycle of the structure, potentially useful for predicting the remaining life of the composite.

Demo, Luke B. (ORCID:0000000208806522)↗
DOE OSTI2026

A Physics-Based Digital Twin for Wave Elevation and Seabed Moment Estimation of Offshore Monopiles: Preprint

In this work, we present a proof of concept of a physics-based digital twin for a monopile structure (with overhead inertia) subjected to wave loading. The digital twin is formulated using reduced-order models derived from first principles and combined with a Kalman filter for state estimation. The proposed framework estimates the monopile top motion, the wave elevation, and the section forces and moments along the pile using primarily acceleration measurements at the monopile top. Key innovations include the use of a hydrodynamic shape function to represent distributed wave loading in a compact and computationally efficient manner, and the introduction of a shaping filter to augment the state-space with wave kinematics. Synthetic measurement data are generated using OpenFAST and used as a reference to assess the performance of the digital twin. Results demonstrate that the wave elevation can be accurately reconstructed without direct sea-state measurements as long as the wave regime is inertia-dominated. Under the ideal tested conditions, the total hydrodynamic force and sea-bed bending moment are estimated with relative errors on the order of 1% and correlation coefficients exceeding 96%. Future work will evaluate the estimator's performance under operational uncertainties and more complex loading conditions.

17 WIND ENERGY↗
DOE OSTI2026

ENDF/B-VIII.1: Updated Nuclear Reaction Data Library for Science and Applications

The ENDF/B-VIII.1 library is the newest recommended evaluated nuclear data file by the Cross Section Evaluation Working Group (CSEWG) for use in nuclear science and technology applications, and incorporates advances made in the six years since the release of ENDF/B-VIII.0. Among key advances made are that the 239 Pu file was reevaluated by a joint international effort and that updated 16,18 O, 19 F, 28–30 Si, 50–54 Cr, 55 Mn, 54,56,57 Fe, 63,65 Cu, 139 La, 233,235,238 U, and 240,241 Pu neutron nuclear data from the IAEA coordinated INDEN collaboration were adopted. Over 60 neutron dosimetry cross sections were adopted from the IAEA's IRDFF-II library. In addition, the new library includes significant changes for 3 He, 6 Li, 9 Be, 51 V, 88 Sr, 103 Rh, 140,142 Ce, Dy, 181 Ta, Pt, 206–208 Pb, and 234,236 U neutron data, and new nuclear data for the photonuclear, charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were reevaluated or provided for the very first time. On the covariance side, work was undertaken to introduce better uncertainty quantification standards and testing for nuclear data covariances. The significant effort to reevaluate important nuclides has reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper, and stainless steel containing benchmarks. Data issues hindered the successful deployment of the previous ENDF/B-VIII.0 for commercial nuclear power applications in high burnup situations. These issues were addressed by improving the 238 U and 239,240,241 Pu evaluated data in the resonance region. The new library performance as a function of burnup is similar to the reference ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Arrays of Functionalized Graphene Chemiresistors for Selective Sensing of Volatile Organic Compounds

Real-time detection of volatile organic compounds (VOCs) is being spotlighted for its importance in environmental monitoring and disease detection from the breath. However, the selective detection of VOCs in a small form factor gas sensor remains a challenge. Here, we present the VOC sensing performance of phthalocyanine (Pc)-functionalized graphene chemiresistors supported by the theoretical prediction of Pc's VOC interactions. Pc functionalization, with and without metalation, was studied parametrically with varying deposition parameters to explore impacts on the gas sensing response toward VOCs as a function of substrate coverage. Sensing data were collected to establish fingerprint signatures for a variety of VOCs. In conclusion, improvement in selectivity is shown by successfully differentiating the VOCs from each other when combined into a gas sensor array tested with acetone, ethanol, formaldehyde, and toluene.

2D materials↗
DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

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

Synchronverter-based Control of Multi-Port Autonomous Reconfigurable Solar Plants (MARS)

Control of integrated photovoltaic (PV) plants with energy storage systems (ESSs) has become an important research and development topic in recent times. In this context, a Multi-port Autonomous Reconfigurable Solar (MARS) plant that integrates PV and ESS to alternating current transmission grid and high-voltage direct current (HVdc) link is studied in this paper. With penetration of power electronic based resources in the grid, the grid’s capability to recover from frequency or voltage disturbances are reduced. Therefore, one of the vital objectives of any new grid integrated power electronic resource is to provide advanced control functions like voltage and frequency support to the grid during disturbances. In this research work, a detailed implementation of a synchronverter-based control algorithm of MARS is presented. The proposed control algorithm and the MARS control architecture are evaluated through simulations on PSCAD/EMTDC simulation platform to showcase the performance in different operating conditions. In addition, they are evaluated in Opal-RT offline simulation models which can also be used to perform control-hardware-in-the-loop (cHIL) tests.

Marthi, Phani Ratna Vanamali↗
DOE OSTI2022

Performance improvements of the windowed multipole formalism using a rational fraction approximation of the Faddeeva function

The windowed multipole (WMP) formalism was introduced as a way to calculate Doppler broadened cross sections on the fly during Monte Carlo simulations. While more arithmetic is needed compared to point-wise cross section look-ups, performance remained competitive from the large memory reductions and sequential data access. The single most expensive function call in a depleted fuel assembly problem using WMP comes from the evaluation of the Faddeeva function, which previously relied on a highly accurate, highly-branching algorithm. This paper explores the use of rational fraction approximations tailored to the domain interest of reactor physics applications and the development of lower accuracy approximations sufficient for our application. The rational approximations were implemented and tested in OpenMC on an infinite medium problem to stress the cross section calculation routine and a PWR assembly problem. In both cases, the rational approximation nearly eliminated the ∼ 20% penalty previously observed when comparing to point-wise libraries. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

ZND Verification Tests for Reactive Burn Models in FLAG

The ZND theory, named after Zeldovich, von Neumann, and Doering, provides a simple model for one-dimensional ideal steady-state detonation. It assumes that the detonation wave front starts with a shock that is a discontinuous jump and is followed by a finite-length reaction zone. Reactive burn (also called reactive flow) models are based on ZND theory, as they model the shock initiation and detonation process with a finite reaction rate. The ZND wave propagation test is essentially the only available test case where an analytic solution exists for verification of reactive burn models in numerical codes. However, there are extensions and variants of the ZND test that have been devised for verification of multidimensional flows. The objective of this work is to provide verification of the reactive burn models currently implemented in the Lagrangian hydrocode FLAG and investigate the influence of mesh resolution, artificial viscosity models, and the Arbitrary Lagrangian-Eulerian (ALE) Euler relaxer on the simulation results. The burn models of interest are the Wescott-Stewart-Davis (WSD) model, the Scaled Uniform Reactive Flow (SURF) model (specifically with the SURFplus model extension), and the Arrhenius shock temperature state dependent WSD (AWSD) model. Previously, Ralph Menikoff has used ZND tests for verification of the SURF and SURFplus models in the Eulerian hydrocode xRAGE. The ZND tests here are somewhat different than the approach by Menikoff. In particular, we use a piston-driven ZND detonation wave (via a prescribed constant velocity boundary condition) in a Lagrangian framework whereas Menikoff had a ZND wave followed by a invariant rarefaction wave. The xRAGE simulations were carried out on uniform grids and adaptive mesh refinement (AMR) grids. Although AMR was recently implemented in FLAG and now fully functional for 2D simulations, it will not be evaluated with ZND tests at this time. Some work has been done previously for validating the reactive burn models in FLAG. For example, the validation studies of SURF with shock-to-detonation (SDT) tests, cylinder tests, and gap-stick tests. Further validation of the AWSD, WSD, and SURF models is described in for SDT, multi-shock, cylinder, and corner-turning tests. Recently, a large parameter study with approximately twenty SDT tests was performed to validate the AWSD, WSD, SURF, and SURFplus models while also investigating mesh resolution and artificial viscosity settings. To the best of our knowledge, the current work represents the first documented verification of these burn models in FLAG. The reader should note that many of the tables and figures in this report use units of cm/g/µs, which are the default units for FLAG. However, some lengths and velocities are expressed in µm and mm/µs, respectively, which are typical units for detonation analyses.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2026

Water Vapor Resistant SiC/SiC Composite for Hydrogen-Based Turbines (Final Scientific Technical Report)

New material innovations are needed for the extreme environments of next generation, hydrogen-fueled turbine engines. Ceramic matrix composites (CMCs) offer high-temperature capability but are susceptible to degradation in high-temperature water vapor. Pratt & Whitney’s (P&W) baseline silicon carbide (SiC)/SiC CMC was initially applied to design a component in a hydrogen-fueled engine, verifying the existence of a design space and extracting boundary conditions to inform testing parameters. Several material innovations, including two fibers, interface coatings (IFC), and self-healing matrices (SHM), were investigated to improve high-temperature performance in water vapor. A boron-doped pyrocarbon (B-PyC) IFC and a SHM matrix with layers of zirconium nitride (ZrN) or zirconium diboride (ZrB 2 ) were developed to fabricate minicomposites with either standard Hi-Nicalon™ Type S (HNS) fibers or new Tyranno® SA4 fibers (SA4). The B-PyC IFC is functional but lacks in providing improved durability. A matrix consisting of thick layers of SiC and thin layers of ZrB 2 shows promise as a SHM that can effectively seal matrix cracks in this extreme environment. Minicomposites with HNS fibers generally outperform those with SA4 fibers.

08 HYDROGEN↗
DOE OSTI2023

Evaluation of Zero-Net-Rate Pumping Tests

Accurately estimating the distribution of aquifer properties is key to understanding contaminant movement in the subsurface. The distribution of aquifer properties is typically addressed using slug or constant-rate well tests, and the pros and cons of these tests are well known. Slug tests are appealing because they avoid removing contaminated water, but their results are affected by well skin and the small volume of displaced water limits the volume of aquifer that can be evaluated. Constant-rate well tests have the disadvantage of requiring disposal of potentially contaminated water, but they can generate properties that are more representative than slug tests, and they can be used to estimate well efficiency and storativity, which are difficult to characterize using slug tests. Periodic pumping tests are appealing because they have many of the advantages and few of the disadvantages of slug and constant-rate well tests. Periodic pumping tests involve cycling the pumping rate with a regular period and measuring the resulting response in monitoring wells. Some of these tests involve imposing a periodic rate on a constant mean rate. However, other tests involve moving water out and back into the well at rates that are balanced so the net rate after each period is zero. Some zero-net-rate (ZNR) well tests use rates that follow a sinusoidal pattern, whereas others use a square wave pattern that switches between a constant rate of pumping and a constant rate of injection to achieve a zero-net rate. ZNR well tests appear to be a useful compromise between slug and constant rate tests, but methods for conducting and analyzing the results from these tests have received limited evaluation. Periodic pumping tests are typically evaluated through recorded pressure responses to a disturbance source. Recent work has demonstrated that the strain field in the vadose zone shows a response to disturbances in the underlying aquifer. Various instrument designs are available that can record vertical and horizontal strain to very precise resolutions (10-9 ε). Measuring the strain in the vadose zone can present lower costs than measuring pressure in a monitoring well, so using strain could improve the resolution of ZNR tests, as well as make these tests potentially cheaper. A ZNR periodic pumping system was constructed and used to perform tests in the Clemson, South Carolina area. The system was designed to pump and inject with a periodic square-wave, so pumping occurs at a constant rate for half the period and is followed by injection at the same rate for half the period resulting in no net gain or loss of water from the aquifer. The system is designed to generate flow rates from 1 to 3.5 gallons per minute (gpm) with a capacity of 875-gallon per half period. Pressure and strain monitoring points are located in the vicinity of the pumping well. A series of 10 ZNR periodic pumping tests were conducted at the field site, with periods ranging from 2 to 540 minutes. Pressure data were collected and recorded in four monitoring wells in various locations around the pumping well. In addition, vertical and horizontal strain and tilt data were recorded in various locations around the pumping well. Traditional aquifer tests, including slug tests and constant-rate pumping tests were conducted at the field site to provide a baseline of aquifer parameter estimates that are compared the results of ZNR tests. Pressure data measured at monitoring wells during ZNR tests were analyzed utilizing an analytical solution (Streltsova, 1988) that assumes a confined aquifer and estimates hydraulic diffusivity and transmissivity using the time lag and amplitude of the pressure signal. The storativity can be separated out from the hydraulic diffusivity using the transmissivity estimate. The time-lag and amplitude of the pressure signals were estimated using a Fourier transform. The time-lag of the primary period of the pressure increases as a linear function of distance from the pumping well, and it increases as the square root of the period of the ZNR test over a range of periods spanning two orders of magnitudes. The first few harmonics follow similar trends, but the higher frequency harmonics diverge from this trend. Strain and tilt data from various instruments in the vadose and saturated zones are periodic during ZNR tests. The time lags of the strain components increase roughly linearly with distance from the well. Many of the time lags of the strain data from the vadose zone are similar to the time lags observed in the pressure data from a similar distance and pumping period. Theoretical experiments were performed to understand how pressure and strain responds to ZNR periodic pumping. The time-lags of the simulated pressure responses match the field data trends. The results were used to validate the Streltsova (1988) solution for periodic pumping to estimate hydraulic diffusivity. Hydraulic diffusivity was estimated to be 1.8 x 10-2 m2s-1 < Dh < 9.0 x 10-2 m2s-1 using pressure data from all the wells during ZNR tests. Transmissivity was estimated to be 0.8 x 10-4 m2s-1 < T < 4.3 x 10-4 m2s-1. Assuming Storativity = T/Dh gives 1.1 x 10-3 < S < 19 x10-3. Transmissivity is used to estimate the hydraulic conductivity, K, by dividing by the assumed aquifer thickness. Two constant-rate pumping tests were conducted and analyzed using two conceptual models: The Hantush (1961) solution was used to analyze data assuming confined conditions and the Neuman (1974) solution was used to analyze data assuming unconfined conditions. The Hantush (1961) solution estimated transmissivity to be 1.6 x 10-4 m2s-1 < T < 1.8 x 10-4 m2s-1 when using data from all the wells. Storativity was estimated to be 4.4 x 10-3 < S < 8.2 x 10-3. Assuming Dh = T/S gives 0.22 x 10-2 m2s-1 < Dh < 3.6 x 10-2 m2s-1. The Neuman (1974) solution estimated transmissivity to be 0.80 x 10-4 m2s-1 < T < 0.84 x 10-4 m2s-1. Total storativity (S + Sy) was estimated to be 22 x 10-3 < S < 110 x 10-3. Storativity excluding the Sy term was estimated to be 2.2 x 10-3 < S < 2.5 x 10-3. Assuming Dh = T/S gives 0.073 x 10-2 m2s-1 < S < 0.36 x 10-2 m2s-1. Two slug tests were performed on the pumping well, PW-2. The Bouwer and Rice (1976) solution for slug tests was used to analyze the data. This solution works for both confined and unconfined conditions, so both conceptual models were covered through the analysis. Hydraulic conductivity was estimated to be 1.95 x 10-6 ms-1 < K < 2.49 x 10-6 ms-1. Statistical comparison show generally no significant difference in the estimates of Dh, K, or S made using ZNR and conventional pumping tests.. However, the total storage estimated by the Neuman (1974) solution for unconfined settings is larger than that estimate using the Streltsove analysis applied to the ZNR tests. This is likely because the Neuman solution considers delayed yield from storage that the water table, whereas the Streltsova (1988) solution assumes confined conditions. The analysis also indicates that there is a statistically significant difference between parameters estimated with conventional slug tests and those measured with either constant-rate pumping tests or ZNR tests. Hydraulic diffusivity is estimated from the time-lag and the distance from the well. The time-lags of the strain data from the vadose zone are similar to the lags of the pressure data from a similar distance. This indicates that hydraulic diffusivities estimated from the strain data measured in the vadose zone would be similar to the estimates from the pressure data measured in the aquifer. There appear to be sign reversals in some of the strain data that were corrected to estimate the time lag. The dissolved oxygen (CO) concentration was measured during several ZNR tests to evaluate the feasibility of using the procedure to increase contaminant degradation kinetics that are related to DO. The results indicate that DO can be increased during the cycling of ZNR tests in some cases.

Smith-Jones, Austin↗
DOE OSTI2020

Primary $\gamma$-ray intensities and $\gamma$-strength functions from discrete two-step $\gamma$-ray cascades in radiative proton-capture experiments

Background: Reaction rates of radiative capture reactions can play a crucial role in the nucleosynthesis of heavy nuclei in explosive stellar environments. These reaction rates depend strongly on $\gamma$-ray decay widths in the reaction products, which are, for nonresonant capture reactions at high excitation energies, derived from the $\gamma$-ray strength function and the nuclear level density. Recently, the ratio method was applied to primary $\gamma$ rays observed from ($\textit{d, p}$) reactions and nuclear resonance fluorescence measurements to extract the dipole strength in atomic nuclei and to test the generalized Brink-Axel hypothesis. Purpose: The purpose of this work is to apply the ratio method to primary $\gamma$-ray intensities of the 63,65 Cu($\textit{p},\gamma$) reactions to extract $\gamma$-ray strength information on the nuclei 64,66 Zn. Here, the impact of spin distribution, total $\gamma$-ray decay widths, level densities, and width fluctuations on the application of the ratio method will be discussed. Additionally, by comparing the relative $\gamma$-ray strength at different excitation energies, conclusions on the validity of the generalized Brink-Axel hypothesis can be made. Method: The radiative proton capture reaction measurements have been performed at the HORUS $\gamma$-ray spectrometer of the University of Cologne at one excitation energy for each reaction. Primary $\gamma$-ray intensities have been determined by normalizing secondary $\gamma$-ray transitions in two-step cascades using their absolute branching ratio. The ratio method was applied to the measured primary $\gamma$-ray intensities as well as to previous measurements by Erlandsson et al. at different excitation energies. Results: The relative strength function curve for 64 Zn from our measurement shows no significant deviation from the previous measurement at a different excitation energy. The same is true for 66 Zn where both measurements were at almost the same excitation energy. Absolute $\gamma$-strength function values have been obtained by normalizing the relative curves to quasiparticle random phase approximation calculations because of the absence of experimental data in the respective energy region. Conclusion: The generalized Brink-Axel hypothesis, i.e., the independence of the strength function on the excitation energy, seems to hold in the studied energy region and nuclei. The method to obtain primary $\gamma$-ray intensities from two-step cascade spectra was shown to be a valuable and sensitive tool although its uncertainties are connected to the knowledge of the low-energy level scheme of the investigated nucleus. The scaling in the ratio method should be taken with care, because the relative strength is not a simple sum of $f_{E1}$ and $f_{M1}$ but a somewhat complex linear combination dependent on the excitation energy of the nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗