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DOE OSTI2021

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Despite surging interest in molten salt reactors and thermal storage systems, knowledge of the physicochemical properties of molten salts are still inadequate due to demanding experiments that require high temperature, impurity control, and corrosion mitigation. Therefore, the ability to predict these properties for molten salts from first-principles computations is urgently needed. Herein, we developed and compared a machine-learned neural network force field (NNFF) and a reparametrized rigid ion model (RIM) for a prototypical molten salt LiF–NaF–KF (FLiNaK). We found that NNFF was able to reproduce both the structural and transport properties of the molten salt with first-principles accuracy and classical-MD computational efficiency. Furthermore, the correlation between the local atomic structures and the dynamics was identified by comparing with RIMs, suggesting the significance of polarization of anions implicitly embedded in the NNFF. Furthermore, this work demonstrated a computational framework that can facilitate the screening of molten salts with different chemical compositions, impurities, and additives, and at different thermodynamic conditions suitable for the next-generation nuclear reactors and thermal energy storage facilities.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Composition of Magma and Characteristics of the Hydrothermal System of Newberry Volcano, Oregon, From Magnetotellurics

Abstract We use 3‐D magnetotellurics to improve our understanding of the structure and magma composition of Newberry Volcano in Oregon, USA. Newberry is a broad shield volcano with a summit caldera and strongly bimodal magmatism. Newberry has long been the subject of geothermal exploration research, but that work has focused on the volcano's west flank, leaving the caldera largely unstudied with geophysical methods until recently. Our modeling shows a relatively resistive magma reservoir of approximately 50 Ωm. Our work builds upon recent seismic models and petrological analysis to interpret Newberry's magma reservoir as a dry rhyolite with 8–11% partial melt, which matches the seismically determined melt fraction. Finding the conditions within the magma reservoir that allow the resistivity and seismic analysis to come to the same melt fraction helps us narrow down the magma temperature and composition. From this we infer a dry rhyolitic magma at 850 °C. We also image a prominent vertical conductive anomaly along the south rim below the vent that produced the most recent eruption. The anomaly extends from magma reservoir depths of 3 km to 1 km below the surface where it disperses into the caldera fill. We interpret this as the main conduit for magmatic fluids to reach Newberry's hydrothermal system. Other features that our model shows include higher conductivity along the caldera rim and a resistive older pluton on the west flank.

Bowles‐Martinez, E.↗

DOE OSTI2023

Simultaneous isotopic analysis of fission product Sr, Mo, and Ru in spent nuclear fuel particles by resonance ionization mass spectrometry

Abstract Fission product Sr, Mo, and Ru isotopes in six 10-μm particles of spent fuel from a pressurized water reactor were analyzed by resonance ionization mass spectrometry (RIMS) and evaluated for utility in nuclear material characterization. Previous measurements on these same samples showed widely varying U, Pu, and Am isotopic compositions owing to the samples’ differing irradiation environments within the reactor. This is also seen in Mo and Ru isotopes, which have the added complication of exsolution from the UO 2 fuel matrix. This variability is a hindrance to interpreting data from a collection of particles with incomplete provenance since it is not always possible to assign particles to the same batch of fuel based on isotopic analyses alone. In contrast, the measured 90 Sr/ 88 Sr ratios were indistinguishable across all samples. Strontium isotopic analysis can therefore be used to connect samples with otherwise disparate isotopic compositions, allowing them to be grouped appropriately for interpretation. Strontium isotopic analysis also provides a robust chronometer for determining the time since fuel irradiation. Because of the very high sensitivity of RIMS, only a small fraction of material in each of the 10 μm samples was consumed, leaving the vast majority still available for other analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The Completed SDSS-IV Extended Baryon Oscillation Spectroscopic Survey: N-body Mock Challenge for Galaxy Clustering Measurements

We develop a series of N-body data challenges, functional to the final analysis of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16) galaxy sample. The challenges are primarily based on high-fidelity catalogues constructed from the Outer Rim simulation - a large box size realization (3h(-1) Gpc) characterized by an unprecedented combination of volume and mass resolution, down to 1.85 x 10(9) h(-1)M(circle dot). We generate synthetic galaxy mocks by populating Outer Rim haloes with a variety of halo occupation distribution (HOD) schemes of increasing complexity, spanning different redshift intervals. We then assess the performance of three complementary redshift space distortion (RSD) models in configuration and Fourier space, adopted for the analysis of the complete DR16 eBOSS sample of Luminous Red Galaxies (LRG5). We find all the methods mutually consistent, with comparable systematic errors on the Alcock-Paczynski parameters and the growth of structure, and robust to different HOD prescriptions - thus validating the robustness of the models and the pipelines used for the baryon acoustic oscillation (BAO) and full shape clustering analysis. In particular, all the techniques are able to recover and alpha(11) to within 0.9 per cent, and f sigma(8) to within 1.5 per cent. As a by-product of our work, we are also able to gain interesting insights on the galaxy-halo connection. Our study is relevant for the final eBOSS DR16 'consensus cosmology', as the systematic error budget is informed by testing the results of analyses against these high-resolution mocks. In addition, it is also useful for future large-volume surveys, since similar mock-making techniques and systematic corrections can be readily extended to model for instance the Dark Energy Spectroscopic Instrument (DESI) galaxy sample.

cosmology: theory, large-scale structure of Univer↗

DOE OSTI2023

Progressive and instantaneous nature of lithium nucleation discovered by dynamic and operando imaging

The understanding of lithium (Li) nucleation and growth is important to design better electrodes for high-performance batteries. However, the study of Li nucleation process is still limited because of the lack of imaging tools that can provide information of the entire dynamic process. We developed and used an operando reflection interference microscope (RIM) that enables real-time imaging and tracking the Li nucleation dynamics at a single nanoparticle level. This dynamic and operando imaging platform provides us with critical capabilities to continuously monitor and study the Li nucleation process. We find that the formation of initial Li nuclei is not at the exact same time point, and Li nucleation process shows the properties of both progressive and instantaneous nucleation. In addition, the RIM allows us to track the individual Li nucleus’s growth and extract spatially resolved overpotential map. The nonuniform overpotential map indicates that the localized electrochemical environments substantially influence the Li nucleation.

25 ENERGY STORAGE↗

DOE OSTI2021

Infiltration metasomatism of the Allende coarse-grained calcium-aluminum-rich inclusions

We report on the mineralogy, petrography, and O and Al-Mg isotopic systematics of secondary mineralization in the metasomatically altered igneous Ca,Al-rich inclusions (CAIs) [compact type A (CTA), B1, B2, forsterite-bearing B (FoB), and C] from the CV3 carbonaceous chondrite Allende. This alteration affected mainly melilite, and to a lesser degree anorthite, and resulted in the formation of a variety of secondary minerals, including adrianite, Al-diopside, andradite, anorthite, calcite, celsian, clintonite, corundum, dmisteinbergite, ferroan olivine, ferroan monticellite, ferroan Al-diopside, forsterite, grossular, heazlewoodite, hedenbergite, hutcheonite, kushiroite, margarite, monticellite, Na-melilite, nepheline, pentlandite, pyrrhotite, sodalite, spinel, tilleyite, wadalite, and wollastonite. The secondary mineral assemblages are mainly defined by chemical compositions of the primary melilite replaced and elements introduced by an aqueous fluid. Gehlenitic melilite (Åk <35 ) in CTAs and mantles of B1s is mainly replaced by anorthite + grossular; clintonite, corundum, spinel, and Al-diopside are minor. Åkermanitic melilite (Åk 35-90 ) in type B2s, FoBs, and cores of B1s is replaced by the grossular + monticellite + wollastonite, grossular + monticellite, and grossular + Al-diopside assemblages; forsterite, spinel, clintonite, and Na-melilite are minor. In type Cs, lacy melilite (åkermanitic melilite with rounded inclusions of anorthite) is pseudomorphically replaced by the grossular + forsterite + monticellite and grossular + Al-diopside assemblages; Na-melilite is minor. Primary and secondary anorthites in the peripheral portions of CAIs are replaced by nepheline, sodalite, and ferromagnesian olivine. Some CAIs contain voids and cracks filled by andradite, hedenbergite, wollastonite, ±sodalite, ±grossular, ±monticellite, ±tilleyite, and ±calcite. All CAIs studied are surrounded by Wark-Lovering rims, fine-grained matrix-like rims composed of lath-shaped ferroan olivine and abundant nepheline grains, and a layer of salite-hedenbergite pyroxenes + andradite + wollastonite. Grossular associating with monticellite, Al-diopside, and forsterite and replacing åkermanitic melilite ( 27 Al/ 24 Mg ~ 2) has high 27 Al/ 24 Mg ratios (30–100) and shows no resolvable excess of radiogenic 26 Mg (26Mg*). The 27 Al/ 24 Mg ratios (7–10) and 26 Mg* (2–3‰) in the nearly monomineralic grossular veins crosscutting gehlenitic melilite are similar to those of the host melilite and plot along a regression line with 26 Al/ 27 Al ratio of ~5×10 –5 . Oxygen isotopic compositions of secondary minerals in the most Type Bs measured in situ with the UH Cameca ims-1280 and matrix-matched standards plot along mass-dependent fractionation line with Δ 17 O of ~ –3±2‰ with δ 18 O ranging from ~0 to ~10‰. Primary melilite and anorthite in the host CAIs are similarly 16 O-depleted, whereas spinel, forsterite, and most Al,Ti-diopside grains have 16 O-rich compositions (Δ 17 O ~ –25±2‰). Secondary grossular and forsterite in type Cs and type B1 CAI TS-34 show a range of Δ 17 O, from ~ –15 to ~ –1‰; the 16 O-enriched compositions of grossular and forsterite plot along the carbonaceous chondrite anhydrous mineral line. The similar ranges of Δ 17 O and positions on the three-isotope oxygen diagram are observed for primary anorthite; melilite is generally 16 O-depleted compared to anorthite (Δ 17 O ~ –5 to –1±2‰); spinel and fassaite are 16 O-rich (except very Ti-rich fassaite in TS-34 and CTA CAIs). We conclude that Allende CAIs experienced an open-system in situ metasomatic alteration at relatively high temperatures (200-250 °C) in the presence of CO 2 - and H 2 O-bearing fluid with Δ 17 O of ~ –3±2‰ followed by thermal metamorphism at ~ 500 °C on the CV chondrite parent asteroid. During the alteration, most elements were mobile: Si, Na, Cl, K, Fe, S, and Ni were introduced; Al, Ti, Mg, and Ba were locally mobilized; Ca and some Mg and Al were lost from the host inclusions. The alteration occurred after nearly complete decay of 26 Al, >3 Ma after crystallization of CAIs with the canonical ( 26 Al/ 27 Al) 0 of (5.25±0.02)×10 -5 ; 26 Mg* in grossular was inherited from the primary melilite and provide no chronological significance. Oxygen isotopic heterogeneity of primary minerals in the Allende CAIs at least partly is due to isotopic exchange with an aqueous fluid that largely affected melilite, anorthite, perovskite, Zr- and Sc-rich oxides and silicates, and possibly very Ti-rich fassaite.

58 GEOSCIENCES↗

DOE OSTI2022

Kimberlina 1.2 CCUS Geophysical Models and Synthetic Data Sets

This synthetic multi-scale and multi-physics data set was produced in collaboration with teams at the Lawrence Berkeley National Laboratory, National Energy Technology Laboratory, Los Alamos National Laboratory, and Colorado School of Mines through the Science-informed Machine Learning for Accelerating Real-Time Decisions in Subsurface Applications (SMART) Initiative. Data are associated with the following publication: Alumbaugh, D., Gasperikova, E., Crandall, D., Commer, M., Feng, S., Harbert, W., Li, Y., Lin, Y., and Samarasinghe, S., “The Kimberlina Synthetic Geophysical Model and Data Set for CO2 Monitoring Investigations”, The Geoscience Data Journal, 2023, DOI: 10.1002/gdj3.191. The dataset uses the Kimberlina 1.2 CO2 reservoir flow model simulations based on a hypothetical CO2 storage site in California (Birkholzer et al., 2011; Wainwright et al., 2013). Geophysical properties models (P- and S-wave seismic velocities, saturated density, and electrical resistivity) were produced with an approach similar to that of Yang et al. (2019) and Gasperikova et al. (2022) for 100 Kimberlina 1.2 reservoir models. Links to individual resources are provided below: [CO2 Saturation Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-co2-saturation-models); Resistivity Models – [part 1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-1), [part 2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-2), and [part 3](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-3); [Vp Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vp-velocity-models); [Vs Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vs-velocity-models); [Density Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-density-models). The 3D distributions of geophysical properties for the 33 time stamps of the SIM001 model were used to generate synthetic seismic, gravity, and electromagnetic (EM) responses for 33 times between zero and 200 years. Synthetic surface seismic data were generated using 2D and 3D finite-difference codes that simulate the acoustic wave equation (Moczo et al., 2007). 2D data were simulated for six point-pressure sources along a 2D line with 10 m receiver spacing and a time spacing of 0.0005 s. 3D simulations were completed for 25 surface pressure sources using a source separation of 1 km in both the x and y directions and a time spacing of 0.001 s. Links to individual resources are provided below: [2D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-velocity-models) and [2D surface seismic data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-surface-seismic-data). [3D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-velocity-models), and 3D seismic data [year0](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year0), [year1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year1), [year2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year2), [year5](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year5), [year10](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year10), [year15](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year15), [year20](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year20), [year25](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year25), [year30](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year30), [year35](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year35), [year40](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year40), [year45](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year45), [year49](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year49), [year50](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year50), [year51](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year51), [year52](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year52), [year55](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year55), [year60](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year60), [year65](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year65), [year70](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year70), [year75](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year75), [year80](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year80), [year85](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year85), [year90](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year90), [year95](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year95), [year100](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year100), [year110](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year110), [year120](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year120), [year130](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year130), [year140](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year140), [year150](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year150), [year175](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year175), [year200](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year200). The Python scripts to read these models and data are provided [here](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-python-scripts). EM simulations used a borehole-to-surface survey configuration, with the source located near the reservoir level and receivers on the surface using the code developed by Commer and Newman (2008). Pseudo-2D data for the source at [2500 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz2500m) and [3025 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz3025m), used a 2D inline receiver configuration to simulate a response over 3D resistivity models. The [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-csem-data) contain electric fields generated by borehole sources at monitoring well locations and measured over a surface receiver grid. Vector gravity data, both on the surface and in boreholes, were simulated using a modeling code developed by Rim and Li (2015). The simulation scenarios were parallel to those used for the EM: [pseudo-2D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were calculated along the same lines and within the same boreholes, and [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were simulated over 3D models on the surface and in three monitoring wells. A series of [synthetic well logs](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-well-logs) of CO2 saturation, acoustic velocity, density, and induction resistivity in the injection well and three monitoring wells are also provided at 0, 1, 2, 5, 10, 15, and 20 years after the initiation of injection. These were constructed by combining the low-frequency trend of the geophysical models with the high-frequency variations of actual well logs collected in the Kimberlina 1 well that was drilled at the proposed site. Measurements of permeability and pore connectivity were made on cores of Vedder Sandstone, which forms the primary reservoir unit: [CT micro scans](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-ct-micro-scans-of-vedder-formation) and [Industrial CT Images](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-industrial-ct-images-vedder-formation). These measurements provide the range of scales in the otherwise synthetic data set to be as close to a real-world situation as possible. References: Birkholzer, J.T., Zhou, Q., Cortis, A. and Finsterle, S., 2011. A sensitivity study on regional pressure buildup from large-scale CO2 storage projects. Energy Procedia, 4, 4371-4378. Commer, M., and Newman, G.A., 2008. New advances in three-dimensional controlled-source electromagnetic inversion, Geophysical Journal International, 172, 513-535. Gasperikova, E., Appriou, D., Bonneville, A., Feng, Z., Huang, L., Gao, K., Yang, X., Daley, T., 2022, Sensitivity of geophysical techniques for monitoring secondary CO2 storage plumes, Int. J. Greenh. Gas Control, Volume 114, 103585, ISSN 1750-5836, https://doi.org/10.1016/j.ijggc.2022.103585. Moczo, P., J.O. Robertsson and L. Eisner, 2007, The finite-difference time-domain method for modeling of seismic wave propagation: Advances in geophysics, 48, 421-516. Rim, H., and Y. Li, 2015, Advantages of borehole vector gravity in density imaging, Geophysics, 80, G1-G13. Wainwright, H. M.; Finsterle, S.; Zhou, Q.; Birkholzer, J. T., 2013. Modeling the Performance of Large-Scale CO2 Storage Systems: A Comparison of Different Sensitivity Analysis Methods. International Journal of Greenhouse Gas Control, 17, 189205. https://doi.org/10.1016/j.ijggc.2013.05.007, DOI: 10.18141/1603331. Yang, X., Buscheck, T.A., Mansoor, K., Wang, Z., Gao, K., Huang, L., Appriou, D., and Carroll, S.A., 2019. Assessment of geophysical monitoring methods for detection of brine and CO2 leakage in drinking water aquifers, International Journal of Greenhouse Gas Control, 90, 102803, https://doi.org/10.1016/j.ijggc.2019.102803.

CCUS↗

DOE OSTI2021

Oxygen isotope ratios in zircon and garnet: A record of assimilation and fractional crystallization in the Dinkey Dome peraluminous granite, Sierra Nevada, California

Abstract The 119 Ma Dinkey Dome pluton in the central Sierra Nevada Batholith is a peraluminous granite and contains magmatic garnet and zircon that are complexly zoned with respect to oxygen isotope ratios. Intracrystalline SIMS analysis tests the relative importance of magmatic differentiation processes vs. partial melting of metasedimentary rocks. Whereas δ18O values of bulk zircon concentrates are uniform across the entire pluton (7.7‰ VSMOW), zircon crystals are zoned in δ18O by up to 1.8‰, and when compared to late garnet, show evidence of changing magma chemistry during multiple interactions of the magma with wall rock during crustal transit. The evolution from an early high-δ18O magma [δ18O(WR) = 9.8‰] toward lower values is shown by high-δ18O zircon cores (7.8‰) and lower δ 18O rims (6.8‰). Garnets from the northwest side of the pluton show a final increase in δ18O with rims reaching 8.1‰. In situ REE measurements show zircon is magmatic and grew before garnets. Additionally, δ18O in garnets from the western side of the pluton are consistently higher (avg = 7.3‰) relative to the west (avg = 5.9‰). These δ18O variations in zircon and garnet record different stages of assimilation and fractional crystallization whereby an initially high-δ18O magma partially melted low-δ18O wallrock and was subsequently contaminated near the current level of emplacement by higher δ18O melts. Collectively, the comparison of δ18O zoning in garnet and zircon shows how a peraluminous pluton can be constructed from multiple batches of variably contaminated melts, especially in early stages of arc magmatism where magmas encounter significant heterogeneity of wall-rock assemblages. Collectively, peraluminous magmas in the Sierran arc are limited to small <100 km2 plutons that are intimately associated with metasedimentary wall rocks and often surrounded by later and larger metaluminous tonalite and granodiorite plutons. The general associations suggest that early-stage arc magmas sample crustal heterogeneities in small melt batches, but that with progressive invigoration of the arc, such compositions are more effectively blended with mantle melts in source regions. Thus, peraluminous magmas provide important details of the nascent Sierran arc and pre-batholithic crustal structure.

Geochemistry & Geophysics↗

DOE OSTI2021

Oxygen isotope evidence for input of magmatic fluids and precipitation of Au-Ag-tellurides in an otherwise ordinary adularia-sericite epithermal system in NE China

Abstract Tellurium-rich (Te) adularia-sericite epithermal Au-Ag deposits are an important current and future source of precious and critical metals. However, the source and evolution of ore-forming fluids in these deposits are masked by traditional bulk analysis of quartz oxygen isotope ratios that homogenize fine-scale textures and growth zones. To advance understanding of the source of Te and precious metals, herein, we use petrographic and cathodoluminescence (CL) images of such textures and growth zones to guide high spatial resolution secondary ion mass spectroscopy (SIMS) oxygen isotope analyses (10 µm spot) and spatially correlated fluid inclusion microthermometric measurements on successive quartz bands in contemporary Te-rich and Te-poor adularia-sericite (-quartz) epithermal Au-Ag vein deposits in northeastern China. The results show that large positive oxygen isotope shifts from –7.1 to +7.7‰ in quartz rims are followed by precipitation of Au-Ag telluride minerals in the Te-rich deposit, whereas small oxygen isotope shifts of only 4‰ (–2.2 to +1.6‰) were detected in quartz associated with Au-Ag minerals in the Te-poor deposits. Moreover, fluid-inclusion homogenization temperatures are higher in comb quartz rims (avg. 266.4 to 277.5 °C) followed by Au-Ag telluride minerals than in previous stages (~250 °C) in the Te-rich deposit. The Te-poor deposit has a consistent temperature (~245 °C) in quartz that pre- and postdates Au-Ag minerals. Together, the coupled increase in oxygen isotope ratios and homogenization temperatures followed by precipitation of Au-Ag tellurides strongly supports that inputs of magmatic fluid containing Au, Ag, and Te into barren meteoric water-dominated flow systems are critical to the formation of Te-rich adularia-sericite epithermal Au-Ag deposits. In contrast, Te-poor adularia-sericite epithermal Au-Ag deposits show little or no oxygen isotope or fluid-inclusion evidence for inputs of magmatic fluid.

Geochemistry & Geophysics↗

DOE OSTI2022

Developing a Th Resonance Ionization Scheme: for Future Use in Age Dating SNM by Resonance Ionization Mass Spectrometry

We report the development of a Th resonance ionization scheme (RIS) for analyzing Th isotopes by resonance ionization mass spectrometry (RIMS) to enable age-dating via the 230 Th/ 234 U inter-elemental pair. This report summarizes the work that completes the first of two tasks that are required for developing U-Th dating via RIMS at the Laser Ionization of Neutrals (LION) laboratory at Lawrence Livermore National Laboratory (LLNL). The first task involves choosing and vetting an appropriate Th RIS for the LION instrument and simultaneous U and Th analysis.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

LLNL measurements of thermally irradiated HEU sample and saltwater-matrixed HEU sample

Two scintillation vials, kindly provided by the PNNL team, were received in the LLNL radiochemistry building on June 10, 2024; one containing approximately 2 mL dissolved thermally-irradiated HEU, and the other containing dried salt from irradiated seawater. A quick, semiquantitative screening count of the salt showed that the activation product activities were very low, with the highest activity being ~1 Bq 24 Na. The dissolved HEU solution was transferred to a Prindle vial (LLNL standard counting geometry) and weighed. Approximately 2 mL 3 M HNO 3 was added so that the solution completely covered the bottom of the vial and Gamanal software would be able to accurately generate an efficiency curve. This sample, called “PNNLFP24” is the irradiated HEU solution received, gravimetrically diluted by a factor of 1.7356 ± 0.0003, and was sent for quick gamma counting prior to further modification. Meanwhile the salt was quantitatively transferred to a 250 mL polyethylene bottle and dissolved in 160 mL 3 M HNO 3 . After counting, 50 µL PNNLFP24 was aliquoted for Resonance Ionization Mass Spectrometry (RIMS) analysis, and then 10.0 mL of the salt solution (6.03% of the total salt, gravimetrically) was added to the remaining PNNLFP24 solution to make “PNNLFPSW24”. After weighing, two 100 µL aliquots were removed for RIMS and DES, and 3 mL was aliquoted for microfluidic chemistry. The remaining “PNNLFPSW24” solution was weighed and proceeded for singles and coincidence counting on the MCBOS system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mesoscale Modeling for Restructuring and Fragmentation in High Burnup UO 2

This report summarizes the mesoscale modeling conducted in fiscal year 2025 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, focusing on the microstructural evolution and restructuring in high burnup UO 2 nuclear fuel and its impact on fuel fragmentation. We developed a pioneering phase-field model to simulate restructuring behavior across different regions of high burnup fuel, including the dark zone and rim region. A grand-potential-based phase-field model is employed to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of temperature and burnup rate were studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to initiate around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. The restructuring occurs faster with higher burnup rate. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. The predicted microstructures are consistent with experimental observations of the restructured regions. Based on the mesoscale simulations, a mechanistic model for restructuring and grain size evolution was implemented in BISON. Thus, this work provides a first-of-its-kind restructuring model for different regions of high-burnup fuel to BISON. It was shown that the model predicts appropriate grain size evolution along fuel radius as those observed in experiments. This model enables BISON to predict the effect of restructuring on the fission gas release. Finally, the phase-field fracture simulation with dark zone specific microstructures were presented to provide the fragmentation criteria for the dark zone. This work introduces a first-of-its-kind restructuring model for high burnup fuel, significantly enhancing BISON's predictive capabilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Lorentz Symmetry Group, Retardation, Intergalactic Mass Depletion and Mechanisms Leading to Galactic Rotation Curves

The general theory of relativity (GR) is symmetric under smooth coordinate transformations, also known as diffeomorphisms. The general coordinate transformation group has a linear subgroup denoted as the Lorentz group of symmetry, which is also maintained in the weak field approximation to GR. The dominant operator in the weak field equation of GR is thus the d’Alembert (wave) operator, which has a retarded potential solution. Galaxies are huge physical systems with dimensions of many tens of thousands of light years. Thus, any change at the galactic center will be noticed at the rim only tens of thousands of years later. Those retardation effects are neglected in the present day galactic modelling used to calculate rotational velocities of matter in the rims of the galaxy and surrounding gas. The significant differences between the predictions of Newtonian instantaneous action at a distance and observed velocities are usually explained by either assuming dark matter or by modifying the laws of gravity (MOND). In this paper, we will show that, by taking general relativity seriously without neglecting retardation effects, one can explain the radial velocities of galactic matter in the M33 galaxy without postulating dark matter. It should be stressed that the current approach does not require that velocities v are high; in fact, the vast majority of galactic bodies (stars, gas) are substantially subluminal—in other words, the ratio of $\frac{v}{c} \ll 1$. Typical velocities in galaxies are 100 km/s, which makes this ratio 0.001 or smaller. However, one should consider the fact that every gravitational system, even if it is made of subluminal bodies, has a retardation distance, beyond which the retardation effect cannot be neglected. Every natural system, such as stars and galaxies and even galactic clusters, exchanges mass with its environment, for example, the sun loses mass through solar wind and galaxies accrete gas from the intergalactic medium. This means that all natural gravitational systems have a finite retardation distance. The question is thus quantitative: how large is the retardation distance? For the M33 galaxy, the velocity curve indicates that the retardation effects cannot be neglected beyond a certain distance, which was calculated to be roughly 14,000 light years; similar analysis for other galaxies of different types has shown similar results. We demonstrate, using a detailed model, that this does not require a high velocity of gas or stars in or out of the galaxy and is perfectly consistent with the current observational knowledge of galactic and extra galactic material content and dynamics

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

High-resolution CARMA Observation of Molecular Gas in the North America and Pelican Nebulae

In this paper, we present the first results from a CARMA high-resolution {sup 12}CO(1-0), {sup 13}CO(1-0), and C{sup 18}O(1-0) molecular line survey of the North America and Pelican (NAP) Nebulae. CARMA observations have been combined with single-dish data from the Purple Mountain 13.7 m telescope, to add short spacings and to produce high-dynamic-range images. We find that the molecular gas is predominantly shaped by the W80 H ii bubble, driven by an O star. Several bright rims noted in the observation are probably remnant molecular clouds, heated and stripped by the massive star. Matching these rims in molecular lines and optical images, we construct a model of the three-dimensional structure of the NAP complex. Two groups of molecular clumps/filaments are on the near side of the bubble: one is being pushed toward us, whereas the other is moving toward the bubble. Another group is on the far side of the bubble, and moving away. The young stellar objects in the Gulf region reside in three different clusters, each hosted by a cloud from one of the three molecular clump groups. Although all gas content in the NAP is impacted by feedback from the central O star, some regions show no signs of star formation, while other areas clearly exhibit star formation activity. Additional molecular gas being carved by feedback includes cometary structures in the Pelican Head region, and the boomerang features at the boundary of the Gulf region. The results show that the NAP complex is an ideal place for the study of feedback effects on star formation.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

New insights into the drainage of inundated ice-wedge polygons using fundamental hydrologic principles

Abstract. The pathways and timing of drainage from the inundated centers of ice-wedge polygons in a warming climate have important implications for carbon flushing, advective heat transport, and transitions from methane to carbon dioxide dominated emissions. Here, we expand on previous research using a recently developed analytical model of drainage from a low-centered polygon. Specifically, we perform (1) a calibration to field data identifying necessary model refinements and (2) a rigorous model sensitivity analysis that expands on previously published indications of polygon drainage characteristics. This research provides intuition on inundated polygon drainage by presenting the first in-depth analysis of drainage within a polygon based on hydrogeological first principles. We verify a recently developed analytical solution of polygon drainage through a calibration to a season of field measurements. Due to the parsimony of the model, providing the potential that it could fail, we identify the minimum necessary refinements that allow the model to match water levels measured in a low-centered polygon. We find that (1) the measured precipitation must be increased by a factor of around 2.2, and (2) the vertical soil hydraulic conductivity must decrease with increasing thaw depth. Model refinement (1) accounts for runoff from rims into the ice-wedge polygon pond during precipitation events and possible rain gauge undercatch, while refinement (2) accounts for the decreasing permeability of deeper soil layers. The calibration to field measurements supports the validity of the model, indicating that it is able to represent ice-wedge polygon drainage dynamics. We then use the analytical solution in non-dimensional form to provide a baseline for the effects of polygon aspect ratios (radius to thaw depth) and coefficient of hydraulic conductivity anisotropy (horizontal to vertical hydraulic conductivity) on drainage pathways and temporal depletion of ponded water from inundated ice-wedge polygon centers. By varying the polygon aspect ratio, we evaluate the relative effect of polygon size (width), inter-annual increases in active-layer thickness, and seasonal increases in thaw depth on drainage. The results of our sensitivity analysis rigorously confirm a previous analysis indicating that most drainage through the active layer occurs along an annular region of the polygon center near the rims. This has important implications for transport of nutrients (such as dissolved organic carbon) and advection of heat towards ice-wedge tops. We also provide a comprehensive investigation of the effect of polygon aspect ratio and anisotropy on drainage timing and patterns, expanding on previously published research. Our results indicate that polygons with large aspect ratios and high anisotropy will have the most distributed drainage, while polygons with large aspect ratios and low anisotropy will have their drainage most focused near their periphery and will drain most slowly. Polygons with small aspect ratios and high anisotropy will drain most quickly. These results, based on parametric investigation of idealized scenarios, provide a baseline for further research considering the geometric and hydraulic complexities of ice-wedge polygons.

Harp, Dylan R. (ORCID:0000000197778000)↗

DOE OSTI2020

Attack-resilient algorithms and testbed federation for wide-area protection and control in smart grid

Today’s energy infrastructure is undergoing a massive transformation across all generation, transmission, and distribution systems to provide reliability, efficiency, and sustainability to the power system network. During the past 10 years, there has been a remarkable enhancement in developing close-loop wide-area protection and control (WAPAC) applications, such as automatic generation control (AGC), wide-area protection scheme (WAPS), synchrophasor-based wide-area voltage control system (WAVCS), etc., in the energy management system (EMS) to provide an adequate situational awareness to control center operators during physical disturbances and natural events. The rapid digitalization, unencrypted communication, and numerous data-sharing devices have increased digital access points that have exposed the grid network to countless cyberattacks pertinent to the WAPAC cybersecurity. Given the amount of complex grid network coupled with legacy infrastructures, it is untrustworthy to completely rely on information technology (IT)-based conventional security measures to defend against evolving cyberattacks. Hence, there is a compelling need to go beyond the traditional paradigm of ‘security by obscurity’ and ‘bolt-on’ security measures, and develop a suite of innovative security solutions at multiple layers to transform the current “fault-resilient” grid into “fault and attack-resilient” grid of the future. This dissertation specifically focuses on developing application-specific attack-resilient solutions for critical WAPAC applications in the smart grid. The first part of the study, Attack-Resilient Wide-Area Protection Scheme, presents a cyber-physical attack-resilient system (CPARS) for WAPS, where two anomaly detection methods are proposed to detect multi-level cyberattacks followed by the rules-based intrusion mitigation system (RIMS) to initiate effective mitigation strategies, tailored to these attacks, to restore the normal grid operation after disturbances. The first anomaly detection component, Machine learning-based Anomaly Detection for Centralized WAPS, discusses a novel architecture and methodology for developing a machine-learning-based anomaly detection system (ADS) for the centralized wide-area protection system (CWAPS) by applying the variational mode decomposition (VMD) technique and decision tree (DT) algorithms using cyber logs and synchrophasor measurements. The second component, Multi-Agent-based Anomaly Detection for Decentralized WAPS, presents a two-level hierarchical multi-agent-based decentralized WAPS against the system-aware stealthy cyber-attacks. Finally, for the RIMS, the state transition diagram-based mitigation measures are defined based on the grid operation states and experimental testing and evaluation are presented in a cyber-physical testbed environment. The second part of the study, Attack-Resilient Wide-Area Voltage Control System, addresses the existing vulnerabilities in the wide-area voltage control system (WAVCS), presents the methodology for performing an impact analysis during data integrity attacks, and proposes a data-driven attackresilient system (DARS) by incorporating machine learning-based ADS and rules-based anomaly mitigation system (RAMS) to detect these attacks and provide necessary mitigation actions to maintain the transient voltage stability after disturbances. Finally, the third part, Networked Federation Testbed (NEFTSec) for Smart Grid Cybersecurity, focuses on developing an interconnected federated testbed through a common network like the internet, describes its conceptual architectures, and also presents its design components for experimental testing, validation, and evaluation. Further, it presents the co-simulation interface algorithm (CIA) to facilitate the geographically-dispersed real-time distributed simulation (GD-RTDS) during the cyber-physical federation. In general, this dissertation presents innovative attack-resilient solutions for WAPAC applications that are experimentally tested and evaluated using the PowerCyber testbed and NEFTSec platform to accelerate the transition of state-of-the-art research works to the real-field deployments.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

ACCELERATED DEPLOYMENT OF NOVEL MATERIALS BASED ON RELIABILITY INTEGRITY MANAGEMENT USING CUMULATIVE DAMAGE MODELING

There is currently no widely agreed, detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. This paper discusses a framework for solving this problem that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev. 0, endorses, with conditions, the subject portion of the 2019 ASME Code. The proposed framework is meant to support development of a licensing case by addressing certain remaining technical challenges. The framework discussed here is compatible with the Licensing Modernization Project, but applying it in a specific case will call for advances in the state of practice, if not the state of the art. The RIM approach calls for applicants to (a) allocate reliability targets to plant structures, systems, and components (SSCs), (b) show that they are able to relate the currently observed physical condition of each SSC in the program to its failure probability well enough to determine whether the target reliability allocations are being satisfied, allowing for uncertainty related to the novelty of the materials/designs/operating environments, and (c) be able to demonstrate that the proposed program of surveillances will reliably detect unacceptable degradation of an SSC before SSC failure occurs. A modeling approach potentially applicable to item (b), based on cumulative damage modeling rather than failure rates, is briefly illustrated.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗