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DOE OSTI2022

Multiscale and multiphysics FEA simulation and materials optimization for laser ultrasound transducers

In this study, the relationship between the nanocomposite design and the laser ultrasound transducer (LUT) characteristics was investigated through simulations in multiple scale levels for material behavior, device response, and acoustic wave propagation in media. First, the effects of the nanoparticle size and concentration on the effective properties of composites were quantitatively investigated with the finite element analysis (FEA) method. Second, the effective properties of the nanocomposite were assigned to the layer, which is modeled as a homogeneous material, in the FEA for the LUT simulating the energy conversion from the incident laser to the acoustic wave. Finally, the ultrasound propagation in the water was calculated by a theoretical wave propagation model. The FEA-based prediction was compared with the experimental data in the literature and a theoretical analysis for LUT based on Thermal-Acoustic coupling. As a result, the ultrasound waves on the transducer surface and at a distance in the water could be predicted. Based on the hierarchically integrated prediction procedure, the optimal conditions of the photoacoustic nanocomposites were investigated through the parametric study with the particle size and concentration as variables. The results guide the material designs optimized for different device characteristics, such as high pressure and broad bandwidth.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Identification of potential CO 2 leakage pathways and mechanisms in oil reservoirs using fault tree analysis

Geological storage of CO 2 technologies has become an important and effective way to reduce the greenhouse gas emissions, especially when it is combined with CO 2 enhanced oil recovery (EOR), which can not only trap CO 2 but also enhance oil recovery. However, the risk of CO 2 leakage has always been a prominent issue. In this paper, the mechanisms and pathways of CO 2 leakage during geological storage in oil reservoirs were analyzed using fault tree analysis (FTR). Besides, monitoring technologies were discussed and deployed in a CO 2 EOR demonstration project. The analysis results showed that the sealing failures of oil producer and CO2 injector wells, like well cement failure and casing failure, are the main reasons for the CO 2 leakage, which has been observed in the oil field monitoring project. The monitoring results indicated that there is no large-scale CO 2 leakage, while relatively high and abnormal CO 2 concentration in soil gas near some wellbores are observed, which indicates there is some leakage of CO 2 through incomplete cement ring and well casing string. FTR results provide guidelines for monitoring and preventing of CO 2 leakage during geological storage in oil reservoirs. Finally, the near-surface monitoring methods, especially the soil gas monitoring technologies, can effectively detect the leakage of CO 2 , and are a proper method for CO 2 leakage monitoring.

58 GEOSCIENCES↗

DOE OSTI2020

Si-based materials for lithium-ion batteries VI. 15% surface-modified Si/C-graphite/carbon black/lithiated polyacrylic acid electrode

X-ray photoelectron spectroscopy was used to analyze a 15%Si/C-graphite/carbon black/lithiated polyacrylic acid electrode fabricated at the Cell Analysis, Modeling, and Prototyping Facility (CAMP), Argonne National Laboratory. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.83 401 nm). An initial survey spectrum together with O 1s, C 1s, and Si 2p are presented. A final survey spectrum was collected to ascertain the amount of beam-induced damage, which appears to be minimal. The spectra indicate the principal core level photoelectron and Auger electron signals with only minor nitrogen and lithium signals and show the expected silicon-carbon species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure as well contributions related to the binder material.

17 WIND ENERGY↗

DOE OSTI2019

Deep Direct-Use Feasibility Study Development of 3-D Structural Surface Model for the Tuscarora Sandstone, Morgantown, WV

This dataset contains grid files for subsurface maps created in GES interpretation software and exported as Zmap formated grid files. Depth values in SSTVD (subsea true vertical depth). The methods used for analysis and a detailed discussion of the results are presented in a paper by McCleery et al., (2018).

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

The Role of Evolving Interfacial Substrate Properties on Heterogeneous Cellulose Hydrolysis Kinetics

Interfacial enzyme reactions require formation of an enzyme–substrate complex at the surface of a heterogeneous substrate, but often multiple modes of enzyme binding and types of binding sites complicate analysis of their kinetics. Excess heterogeneous substrate is often used as a justification to model the substrate as unchanging, but using the study of the enzymatic hydrolysis of insoluble cellulose as an example, we argue that reaction rates are dependent on evolving substrate interfacial properties. We hypothesize that the relative abundance of binding sites on cellulose where hydrolysis can occur (productive binding sites) and binding sites where hydrolysis cannot be initiated or is inhibited (nonproductive binding sites) contribute to rate limitations. We show that the initial total number of productive binding sites (the productive binding capacity) determines the magnitude of the initial burst phase of cellulose hydrolysis, while productive binding site depletion explains overall hydrolysis kinetics. Furthermore, we show that irreversibly bound surface enzymes contribute to the depletion of productive binding sites. Our model shows that increasing the ratio of productive to nonproductive binding sites promotes hydrolysis, while maintaining an elevated productive binding capacity throughout conversion is key to preventing hydrolysis slowdown.

09 BIOMASS FUELS↗

DOE OSTI2021

A systematic approach to generating accurate neural network potentials: the case of carbon

Abstract Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modeling. Artificial neural network-based approaches for generating potentials are promising; however, neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive, and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite, and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases.

Chemistry↗

DOE OSTI2020

Vector potential and surface magnetic field in magnetoelectric antiferromagnetic materials

A general formula for the average vector potential of bulk periodic systems is proposed and shown to set the boundary conditions at magnetic interfaces. Here, for antiferromagnetic materials, the study reveals a unique relation between the macroscopic potential and the orientation-dependent magnetic quadrupole as a result of the different crystalline and magnetic symmetries. In particular, at surfaces and interfaces of a truncated bulk without inversion and time-reversal symmetries, the average vector potential exhibits a discontinuity which results in an interfacial magnetic field. In general, however, due to the surface and interface electronic and atomic relaxations, additional magnetization may result. For the experimentally observed magnetoelectric antiferromagnets, in particular, our symmetry analysis suggests that the relaxation effects could well be a system response to the presence of such a potential discontinuity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Sister Rod Destructive Examinations (FY22) Appendix J: Leaching of High Burnup Used Nuclear Fuel in Deionized Water

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Sister Rod Destructive Examinations (FY23): Appendix J: Leaching of High Burnup Used Nuclear Fuel in Deionized Water

The leaching experiment aims to understand the trends in the radiolysis-enhanced dissolution of HBU SNF when exposed to water (e.g., in-reactor or in-pool cladding failures). Specimens from a baseline M5-clad rod and a heat-treated M5 rod were cut from the fractured CIRFT specimens and placed in 100 mL deionized water for a period of 128 days. Both radial and axial sections were cut to provide different surface areas of fuel in contact with the leachate. During the four-month exposure period, aliquot samples of the leachate were analyzed using gamma spectroscopy and inductively coupled plasma - mass spectrometry (ICP-MS). The analysis quantified the amount of fuel leached into the solutions and provided individual isotopic release fractions (of 30+ isotopes) which were compared as a function of time and surface area of the fuel exposed. Consistent with existing literature, the leaching followed a trend in which isotopes of certain elements such as Cs and Mo were among the first species in the matrix to dissolve, and with the highest release rates. This was followed by a gradual matrix dissolution consisting of uranium and other actinides and a slower-than-matrix release from some isotopes, including Ru and Rh. It was also observed that the circumferential samples having less exposed fuel surface area (to begin with) leached more than the axial samples for a majority of the isotopes during the timespan of the study. Previous experiments were conducted by decladding or exposing the pellet-clad surface completely, but the samples used in this study retained the cladding. One possible explanation for the higher leaching rate of the circumferential samples is that the pellet-clad interface, which has a greater density of grain boundaries and defects, may be the most vulnerable area to leaching of fuel in the presence of water.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Effect of solvothermal synthesis parameters on the crystallite size and atomic structure of cobalt iron oxide nanoparticles

We here investigate how the synthesis method affects the crystallite size and atomic structure of cobalt iron oxide nanoparticles. By using a simple solvothermal method, we first synthesized cobalt ferrite nanoparticles of ca. 2 and 7 nm, characterized by Transmission Electron Microscopy (TEM), Small Angle X-ray scattering (SAXS), X-ray and neutron total scattering. The smallest particle size corresponds to only a few spinel unit cells. Nevertheless, Pair Distribution Function (PDF) analysis of X-ray and neutron total scattering data shows that the atomic structure, even in the smallest nanoparticles, is well described by the spinel structure, although with significant disorder and a contraction of the unit cell parameter. These effects can be explained by the surface oxidation of the small nanoparticles, which is confirmed by X-ray near edge absorption spectroscopy (XANES). Neutron total scattering data and PDF analysis reveal a higher degree of inversion in the spinel structure of the smallest nanoparticles. Neutron total scattering data also allow magnetic PDF (mPDF) analysis, which shows that the ferrimagnetic domains correspond to ca. 80% of the crystallite size in the larger particles. A similar but less well-defined magnetic ordering was observed for the smallest nanoparticles. Finally, we used a co-precipitation synthesis method at room temperature to synthesize ferrite nanoparticles similar in size to the smallest crystallites synthesized by the solvothermal method. Structural analysis with PDF demonstrates that the ferrite nanoparticles synthesized via this method exhibit a significantly more defective structure compared to those synthesized via a solvothermal method.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Seasonal variation of the surface cross-shelf exchange in the northern South China Sea: a Lagrangian perspective

Previous studies on cross-shelf exchange, predominantly adopted an Eulerian perspective, struggled to identify water sources and pathways. Using a high-resolution regional ocean modeling system (ROMS) and Lagrangian particle tracking, this study systematically investigates the seasonal variation and dynamics of surface cross-shelf exchange in the northern South China Sea (NSCS) from a Lagrangian perspective. Based on daily released 30-day drifter trajectories we identify the key pathways, source regions for surface cross-shelf exchange, revealing pronounced seasonal variability. Results show the surface cross-shelf exchange generally following monsoon-driven Ekman transport. However, local dynamics, especially topographic modulation, can outweigh the expected Ekman-driven transport, producing surface exchange patterns opposite to that predicted from the prevailing winds. Topographic effects vary across different scales. In the coastal waters of western Guangdong during winter, despite downwelling-favorable winds, the modulation of alongshore currents by island topography induces an eastward pressure gradient. This gradient, through geostrophic balance, drives offshore flows opposite to wind-driven Ekman onshore transport. Furthermore, the eastern widened shelf exhibits a distinct seasonal variation of cross-shelf exchange, with strong offshore transport (opposite to the direction of Ekman transport) in winter and exceedingly weak exchange in summer. Analysis of the underlying mechanisms reveals that this winter offshore transport is primarily attributed to geostrophic flows driven by surface pressure gradient that is jointly modulated by the Kuroshio intrusion and local widened shelf topography, and enhanced by cumulative submesoscale processes. In summer, a persistent and strong along-isobath jet acts as a dynamic barrier, effectively suppressing the exchange. These findings highlight the important role of topography in regulating surface material transport, and have important implications for predicting the advection and dispersion of plankton or oil spills over the continental shelf influenced by monsoon.

Hao, Dongliang↗

DOE OSTI2021

Cloud drop number concentrations over the western North Atlantic Ocean: seasonal cycle, aerosol interrelationships, and other influential factors

Cloud drop number concentrations (N d ) over the western North Atlantic Ocean (WNAO) are generally highest during the winter (DJF) and lowest in summer (JJA), in contrast to aerosol proxy variables (aerosoloptical depth, aerosol index, surface aerosol mass concentrations, surface cloud condensation nuclei (CCN) concentrations) that generally peak inspring (MAM) and JJA with minima in DJF. Using aircraft, satellite remote sensing, ground-based in situ measurement data, and reanalysis data, we characterize factors explaining the divergent seasonal cycles and furthermore probe into factors influencing N d on seasonal timescales. The results can be summarized well by features most pronounced in DJF, including features associated with cold-air outbreak (CAO) conditions such as enhanced values of CAO index, planetary boundary layer height (PBLH),low-level liquid cloud fraction, and cloud-top height, in addition to winds aligned with continental outflow. Data sorted into high- and low-N d days in each season, especially in DJF, revealed that all of these conditions were enhanced on the high-N d days, including reduced sea level pressure and stronger wind speeds. Although aerosols may be more abundant in MAM and JJA, the conditions needed to activate those particles into cloud droplets are weaker than in colder months, which is demonstrated by calculations of the strongest (weakest) aerosol indirect effects in DJF (JJA) based on comparing N d to perturbations in four different aerosol proxy variables (total and sulfate aerosol optical depth, aerosol index, surface mass concentration of sulfate). We used three machine learning models and up to 14 input variables to infer about most influential factors related to N d for DJF and JJA, with the best performance obtained with gradient-boosted regression tree (GBRT) analysis. The model results indicated that cloud fraction was the most important input variable, followed by some combination (depending on season) of CAO index and surface mass concentrations of sulfate and organic carbon. Future work is recommended to further understand aspects uncovered here such as impacts of free tropospheric aerosol entrainment on clouds, degree of boundary layer coupling, wet scavenging, and giant CCN effects on aerosol–N d relationships, updraft velocity, and vertical structure of cloud properties such as adiabaticity that impact the satellite estimation of N d .

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Vertically Resolved Analysis of the Madden-Julian Oscillation Highlights the Role of Convective Transport of Moist Static Energy

We simulate the Madden-Julian oscillation (MJO) over an aquaplanet with uniform surface temperature using the multiscale modeling framework (MMF) configuration of the Energy Exascale Earth System Model (E3SM-MMF). The model produces MJO-like features that have a similar spatial structure and propagation behavior to the observed MJO. To explore the processes involved in the propagation and maintenance of these MJO-like features, we perform a vertically resolved moist static energy (MSE) analysis for the MJO (Yao et al., 2022, https://doi.org/10.1175/jas-d-20-0254.1). Unlike the column-integrated MSE analysis, our method emphasizes the local production of MSE variance and quantifies how individual physical processes amplify and propagate the MJO's characteristic vertical structure. We find that radiation, convection, and boundary layer (BL) processes all contribute to maintaining the MJO, balanced by the large-scale MSE transport. Furthermore, large-scale dynamics, convection, and BL processes all contribute to the propagation of the MJO, while radiation slows the propagation. Additionally, we perform mechanism-denial experiments to examine the role of radiation and associated feedbacks in simulating the MJO. We find that the MJO can still self-emerge and maintain its characteristic structures without radiative feedbacks. This study highlights the role of convective MSE transport in the MJO dynamics, which was overlooked in the column-integrated MSE analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Drying and Analysis of Aluminum (Oxy)hydroxide Films for Dry Storage of Aluminum-Clad Spent Nuclear Fuels

In aluminum-clad spent nuclear fuels, an (oxy)hydroxide layer on the surface of the cladding hosts chemisorbed water formed during reactor and post-discharge exposure to water. Any residual water is susceptible to generating hydrogen via radiolysis, which can be a risk associated with dry fuel storage. Engineering-scale forced helium dehydration (FHD) and vacuum drying tests were conducted on mock-up fuel assemblies that included corroded aluminum surrogate plates to assess the removal of bulk and chemisorbed water. Thermogravimetric analysis was performed on samples of the surrogate plates, both undried control samples used to determine onset temperatures associated with a phase change occurring in the oxide layer and samples from drying tests used to determine the effectiveness of each drying method. Both vacuum drying and FHD processes were capable of removing bulk water. However, FHD was determined to provide additional drying capabilities, including partial removal of chemisorbed water from bayerite due to the higher temperatures during drying. In conclusion, the temperature threshold for partial dehydroxylation of the oxide layer was determined to be around 220°C, meaning any drying methods attempting to remove chemisorbed water must exceed 220°C.

chemisorbed water↗

DOE OSTI2025

Outgassing measurements of bare and magnetite-coated low-carbon steel vacuum chambers

The outgassing properties of bare and magnetite-coated AISI 1020 low-carbon steel vacuum chambers were evaluated to establish material selection criteria for extreme high vacuum applications, namely, to explore the possibility of using these materials to build next-generation spin-polarized photoelectron guns. Water outgassing measurements using the throughput method revealed that the magnetite-coated chamber exhibited five times lower outgassing at room temperature prior to baking, but this advantage disappears after 80 °C baking. Hydrogen outgassing measurements demonstrated significant differences after intensive heat treatment: the bare low-carbon steel vacuum chamber achieved a specific outgassing rate of 9.6 × 10 −16 Torr L s −1 cm −2 after 400 °C/50 h bake plus additional heat treatment at lower temperatures, 25 times lower than the magnetite-coated low-carbon steel chamber. Residual gas analysis showed >99% hydrogen composition after heat treatment for both materials, with carbon species below detection limits for bare low-carbon steel versus 0.8% for magnetite-coated surfaces. These measurements indicate that properly conditioned bare low-carbon steel can achieve the <10 −12 Torr pressures required for next-generation spin-polarized photogun applications. In conclusion, the paper includes various analysis techniques intended to explain observed behaviors: isotherm analysis of pump-down plots, Arrhenius analysis of hydrogen outgassing rate data, and residual gas composition tracking.

Adsorption isotherm↗

DOE OSTI2021

Comparative analysis of various pretreatments to mitigate fouling and scaling in membrane distillation

Membrane distillation (MD) has shown strong promise for treating hypersaline produced water (PW) streams. Scaling and fouling on the membrane surface, however, have been identified as major challenges for commercialization and widespread application. The focus of this study was to first identify the nature of foulants and scalants on the membrane surface and then investigate the pretreatment strategies that mitigate the extent of fouling and scaling on the membrane surface. Vacuum MD (VMD) was selected for this study because of its higher flux at more moderate feed temperatures that eventually leads better assessment of fouling and scaling on the membrane surface. VMD flux tests were carried out with three different real PW samples at total dissolved solids concentrations in the range of 120-160 g/L. It was found that an efficient pretreatment prior to MD is required to mitigate the fouling potential of the organic matter, mostly suspended constituents, in PW samples. Suspended organics fouled and quickly wetted the MD membrane. Major conventional treatments, including filtration, oxidation, coagulation, air floatation, and aeration were investigated to pretreat the PW before VMD tests. A comprehensive comparative analysis is presented showing that the ultrafiltration and coagulation pretreatments displayed the best performance in mitigating the fouling and scaling, while oxidative pretreatment was found to be effective in reducing the iron concentration to less than 5 ppm. The surface of scaled membranes was carefully characterized to further evaluate the performance of each pretreatment. The components that had the highest tendency to precipitate on the membrane surface were identified as strontium sulfate, calcium carbonate, sodium chloride, iron oxide, and silica. In closing, these findings are supported by thermodynamic estimation of the saturation index.

42 ENGINEERING↗

DOE OSTI2023

Depth profiling and standardization from the back side of a sample for accurate analyses: Emphasis on quantifying low‐fluence, shallow implants in diamond‐like carbon

Rationale Back‐side thinning of wafers is used to eliminate issues with transient sputtering when analyzing near‐surface element distributions. Precise and accurate calibrated implants are created by including a standard reference material during the implantation. Combining these methods allows accurate analysis of low‐fluence, shallow features even if matrix effects are a concern. Methods Implanted Na (<2.0 × 10 11 ions/cm 2 , peaking <50 nm) in diamond‐like carbon (DLC) film on silicon (solar wind returned by NASA's Genesis mission) was prepared for measurement as follows. Implanted surfaces of samples were epoxied to wafers and back‐side‐thinned using physical or chemical methods. Thinned samples were then implanted with reference ions for accurate quantification of the solar wind implant. Analyses used a CAMECA IMS 7f‐GEO SIMS in depth‐profiling mode. Results Back‐side‐implanted reference ions reduced the need to change sample mounts or stage position and could be spatially separated from the solar wind implant even when measuring monoisotopic ions. Matrix effects in DLC were mitigated and the need to find an identical piece of DLC for a reference implant was eliminated. Accuracy was only limited by the back‐side technique itself. Conclusions Combining back‐side depth profiling with back‐side‐implanted internal standards aides quantification of shallow mono‐ and polyisotopic implants. This technique helps mitigate matrix effects and keeps measurement conditions consistent. Depth profile acquisition times are longer, but if sample matrices are homogeneous, procedural changes can decrease measurement times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Final Technical Report

The project goal is to demonstrate low-cost, interlocking, and carbon-storing insulation materials with thermal insulation of R5/inch, flexural modulus > 10 MPa, low material price < $ 0.5/ft2 wall area (materials cost for ½” thick panel), and net embodied carbon of 0.8t net CO2e/t (60% reduction compared to gypsum), respectively, which can meet the cost and performance targets of department of energy (DOE)’s 2050 climate target. To achieve this goal, the project plans three tasks, and each has a specific objective: 1) Modular design and engineering analysis of interlocking insulation panel blocks using biogenic materials (cellulose, straw, etc.): with the consideration of potential assembling and recycling. 2) Scalable manufacturing of biogenic-based interlocking insulation panels: scale up the modular panel production using ambient pressure drying and surface superhydrophobic modification at 1ft*1ft with the potential for further scalable mass production of 4ft*4ft. 3) Code-compliant testing, recycling and carbon footprint analysis of manufactured interlocking insulation panels examined using ASTM standards of thermal insulation (ASTM C518), mechanical properties (ASTM C1161), and water vapor transmission (ASTM E96).

Ren, Shenqiang↗