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DOE OSTI2020

The Sealing Mechanisms of a Fracture in Opalinus Clay as Revealed by in situ Synchrotron X-Ray Micro-Tomography

The detailed mechanisms of the sealing of a single fracture, from hydration to almost complete closure by increase of confining pressure, as monitored from in situ synchrotron X-ray microtomography during the flow of carbonated water, is here shown for the first time. Different mechanisms play the key role at different stages in the evolution of the fracture. Hydration mechanically weakens the surfaces of the fracture and induces a first closure due to microcracking at the asperity contacts, increasing their size and creating choke points. Increase in confining stress promptly hydraulically seals the fracture by closing the main choke point, with a relative small deformation of the sample. Finally, the more pervasive mechanical deformation observed at higher stresses almost completely seals the whole fracture. The evolution of the sample has been described and quantified using 4D image processing, focusing on the evolution of aperture and digital volume correlation. Hydraulic properties of the sample at different stages have been modeled via Stokes flow simulation, and the results compared to the morphometric analysis, finding positive correlations with the average fracture aperture variation along the flowpath in function of confining pressure. Opalinus Clay is found to be a rock markedly prone to sealing in case of flow with carbonated water; this behavior is the result of the large fraction of clays and of its microstructure, lacking both cementing phases and large stiff particles. CO2 in this sample has no evident role in the evolution of the fracture; chemically induced weathering on the surface has not been detected, in contrast with the behavior observed in samples with carbonates as cementing phase.

58 GEOSCIENCES↗

DOE OSTI2020

Simulation of emergent compaction banding fronts caused by frictional boundaries

This study examines the role of boundary friction in promoting heterogeneous compaction in soft rock specimens loaded at high confining pressure outside the domain of compaction localisation. An elastoplastic constitutive model characterised by tunable hardening/softening behaviour is used to conduct the analyses. Finite-element simulations suggest that material instability is a non-necessary condition for the emergence of compaction fronts. Such fronts propagated as a result of a severe deviation in the local responses induced by frictional constraints. Overall, these findings suggest that boundary effects can bias the assessment of the extent of the compaction localisation domain. Experimental countermeasures and informed model calibration procedures are therefore necessary to minimise such bias and enable more accurate predictions of soft rock compaction.

42 ENGINEERING↗

DOE OSTI2021

Low friction bio-inspired polydopamine/polytetrafluoroethylene coating performance in hydrodynamic bearings

Purpose Low friction polymer coatings able to withstand high loadings and many years of continuous operation are difficult to formulate at low cost, but could find many applications in industry. This study aims to analyze and compare friction and wear performance of novel polydopamine/polytetrafluoroethylene (PDA/PTFE) and traditional tin Babbitt coatings applied to an industrial journal bearing. Design/methodology/approach This paper tested PTFE based coating, co-deposited with PDA, a biopolymer allowing sea mussels to adhere to ocean rocks. This coating was deposited on flat steel substrates and on a curved cast iron hydrodynamic journal bearing surface. The flat substrates were analyzed with a tribometer and an optical microscope, while the coated bearing liners were tested in an industrial laboratory setting at different speeds and different radial loads. Findings PDA/PTFE coating showed 2-3 times lower friction compared to traditional tin Babbitt for flat substrates, but higher friction in the bearing liners. PDA/PTFE also showed considerable wear through coating delamination and abrasion in the bearing liners. Research limitations/implications Five future modifications to mitigate coating flaws are provided, which include modifications to coating thickness and its surface finish. Originality/value While the novel coating showed excellent results on flat substrates, coating performance in a large scale bearing was found to be poor. This study shows that coating preparation needs to be improved to avoid frictional losses and unwanted damage to bearings. We provide several routes that could improve coating performance in industrial applications.

Engineering↗

DOE OSTI2024

Rare Earth Elements (REE) and Critical Minerals (CM) in Middle Pennsylvanian-Age Coals and Associated Sediments in the Central Appalachian Basin, Eastern U.S.A.

The Central Appalachian Basin (CAB) of Kentucky, Tennessee, West Virginia and Virginia has a long history of coal mining and oil and gas extraction that has empowered the regional and national economies, the development of infrastructure, and a highly trained energy resources work force. As our societal demands for advanced technologies have rapidly increased in recent years, coal-related materials are viewed as an important new unconventional domestic source of critical minerals (CM) that are required for telecommunications, aerospace and transportation industries, electronics, the transition to low-carbon emissions energy production, and many consumer products. Coal-related materials encompass coal, associated sediments, coal mining waste materials, produced waters, and ash residues from coal-fired power plants. An important objective of the Evolve Central Appalachia Project (Evolve CAPP), sponsored by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) is to assess the quantity and distribution of CM resources in the CAB region. The rare earth elements (REE) are considered highest priority, although other important CM such as niobium, gallium, and zirconium are known to occur in the Middle Pennsylvanian-age coals and sediments. Working with coal industry partners who provided access to drill cores, coal-related sediments and waste materials, over 600 samples have been collected for laboratory analysis, and over 730 materials have been scanned using portable x-ray fluorescence (pXRF) equipment. The application of pXRF provides the means for real-time semiquantitative analysis of CM content at very close spacings (typically 2-3 inch intervals) along drill core and in-situ channel samples that span the roof, coal seam, and floor rock. The comparison of pXRF geochemical data with laboratory results, geologic data, and downhole spectral gamma logs can provide high resolution input to lithologic and depositional models for future CM resource evaluations. The preliminary findings show that pXRF is capable of accurately measuring low concentrations of many of the CM with a high level of confidence (Ba, Cr, Ga, K, Nb, Rb, Sr, Th, Y), whereas for others (La, Ce, Co, Mn, Nd, Ni, Sc, Ti, V) the detection limits are very high or spectral interferences increase the uncertainty. Notably, the mean abundances of Y (34 ppm), La (86 ppm), Ga (40 ppm), and V (146 ppm) in coal underclays in the CAB region are up to 7X enriched compared with the overlying coal. These values also exceed the reported concentrations in published reference materials for upper continental crustal rocks (Rudnick and Gao, 2003), North American Shale Composite (Gromet et al., 1984), and North American coal (Finkelman, 1993). The pXRF data are in part verified by laboratory results that indicate the mean Y abundance (36 ppm) is highly correlated (R2 = 0.807) with total REE (ΣREE). The correlation is even higher (R2 = 0.957) with heavy REE (ΣHREE). Applying these correlations to the pXRF data for the coal underclays, the mean estimated values for ΣREE+Y and ΣHREE+Y are 270 ppm and 58 ppm, respectively. Although these average values are not considered high, the range of Y measured by pXRF in the coal underclays extended as high as 114 ppm, which would suggest ΣREE+Y equal to 847 ppm. The mean abundances of Zr (192 ppm) and Th (21 ppm) in coal underclays are also enriched compared with the overlying coal and these results likely reflect the presence of resistant detrital heavy minerals such as monazite, xenotime, and zircon in the underclay matrix. Several of the profiled coal seams and associated wall rocks contained thin volcanic ash layers up to 4-5 inches in thickness. The extent to which these ash fall layers provided a source for CM under the paleoenvironmental conditions that resulted in coal deposits in the CAB remains to be fully studied. Continuing investigations in the Evolve CAPP study area will include laboratory determinations of mineralogic and clay compositions, and evaluations of CM geochemical mobility in the coal and coal underclays.

Lassetter, Billy↗

DOE OSTI2020

Epitaxial Er-doped Y 2 O 3 on silicon for quantum coherent devices

Rare-earth ions have incomplete 4f shells and possess narrow optical intra-4f transitions due to shielding from electrons in the 5s and 5p orbitals, making them good candidates for solid-state optical quantum memory. The emission of Er 3+ in the telecom C-band (1530 nm – 1565 nm) makes it especially attractive for this application. In order to build practical, scalable devices, the REI needs to be embedded in a non-interacting host material, preferably one that can be integrated with silicon. In this paper, we show that Er 3+ can be isovalently incorporated into epitaxial Y 2 O 3 thin films on Si (111). We report on the synthesis of epitaxial, single-crystalline Er:Y 2 O 3 on Si with a narrow inhomogeneous linewidth in the photoluminescence spectra, 5.1 GHz (<100 mK) and an optical excited state lifetime of 8.1 ms. The choice of Y 2 O 3 was driven by its low nuclear spin and small lattice mismatch with Si. Using photoluminescence (PL) and electron paramagnetic resonance, we show that Er 3+ substitutes for Y in the crystal lattice. The role of interfacial SiO x , diffusion of silicon into the film, and the effect of buffer layers on inhomogeneous PL linewidth are examined. We also find that the linewidth decreased monotonically with film thickness but surprisingly exhibits no correlation with the film crystalline quality as measured by the x-ray rocking curve scans suggesting other factors at play that limit the inhomogeneous broadening in Y 2 O 3 films.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Preferred crystallographic orientation of cellulose in plant primary cell walls

Abstract Cellulose, the most abundant biopolymer on earth, is a versatile, energy rich material found in the cell walls of plants, bacteria, algae, and tunicates. It is well established that cellulose is crystalline, although the orientational order of cellulose crystallites normal to the plane of the cell wall has not been characterized. A preferred orientational alignment of cellulose crystals could be an important determinant of the mechanical properties of the cell wall and of cellulose-cellulose and cellulose-matrix interactions. Here, the crystalline structures of cellulose in primary cell walls of onion ( Allium cepa ), the model eudicot Arabidopsis ( Arabidopsis thaliana ), and moss ( Physcomitrella patens ) were examined through grazing incidence wide angle X-ray scattering (GIWAXS). We find that GIWAXS can decouple diffraction from cellulose and epicuticular wax crystals in cell walls. Pole figures constructed from a combination of GIWAXS and X-ray rocking scans reveal that cellulose crystals have a preferred crystallographic orientation with the (200) and (110)/( $$1\bar 10$$ 1 1 ¯ 0 ) planes preferentially stacked parallel to the cell wall. This orientational ordering of cellulose crystals, termed texturing in materials science, represents a previously unreported measure of cellulose organization and contradicts the predominant hypothesis of twisting of microfibrils in plant primary cell walls.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Simulating Isotropic Rayleigh Wave Horizontal to Vertical Ratios at Rock Valley

Elastic anisotropy in the subsurface can manifest from pre-existing structure or stress-induced cracking – both phenomena are of interest at the Rock Valley site in Nevada. The azimuthal dependence of Rayleigh wave ellipticity, also known as H/V, can reveal elastic anisotropy, but the effect of isotropic variability in H/V must first be accounted for. To that end, we simulate synthetic seismograms from a ring of sources in a fully 3-D isotropic velocity model that captures the geology at Rock Valley. We measure H/V from these waveforms and compare them with H/V predictions obtained using 1D models extracted at specific locations from the 3D model. We find that an average of the azimuthal H/V measurements from the 3-D simulations and 1-D predictions agree, but that the azimuthal variability of H/V is a large fraction of the mean value. These results estimate the noise character in azimuthal H/V so it can be factored out of future anisotropic simulations.

58 GEOSCIENCES↗

DOE OSTI2020

Technical Evaluation of the Department of Energy Research and Development Activities in Underground Research Laboratories - 20287

Congress created the U.S. Nuclear Waste Technical Review Board (NWTRB) in the 1987 Nuclear Waste Policy Amendments Act (Public Law 100-203) to evaluate the technical and scientific validity of activities undertaken by the Secretary of Energy to implement the Nuclear Waste Policy Act. Since 2012, DOE has collaborated in research conducted in several underground research laboratories (URLs) located in Europe and Asia. According to DOE, these international collaborations have been beneficial to its spent nuclear fuel (SNF) and high-level waste radioactive (HLW) disposal research program, particularly after the termination of the Yucca Mountain repository program when DOE began generic research on alternative host rocks (crystalline, clay, and salt) and repository environments very different from those at Yucca Mountain. In accordance with its mandate, the NWTRB is reviewing the DOE research and development (R and D) activities related to URLs. The NWTRB's review is documented in a report to Congress and the Secretary of Energy that will be released in January 2020, and this paper summarizes the NWTRB review and findings. The NWTRB held a fact-finding meeting with DOE and subsequently held a workshop on international URL collaborations in April of 2019. Based on the presentations and discussions at the workshop and at the fact-finding meeting, as well as information from reports published by DOE and others, there are four principal findings related to DoE's URL-related R and D activities. First, DOE participation in URL-related international research greatly benefits the U.S. geologic disposal R and D program by furthering its understanding of generic and site-specific disposal issues relevant to alternative repository host rocks and environments. DOE-funded R and D activities also are benefiting the URL-related research of other countries, especially in the area of complex analytical and numerical model/software development. Second, the more developed repository programs in other countries have focused on creating and strengthening their safety cases and making them transparent to the public. Repository programs in other countries use URLs to explain the technical bases underlying their safety cases, periodically reassess knowledge gaps and define new activities to strengthen the technical bases, and demonstrate the technology that will allow implementation of the proposed safety concept. Third, countries with more developed geologic disposal programs have found domestic URLs essential to their repository programs. DOE needs domestic URLs to advance geologic disposal efforts over the next decades and further its ability to train the next generation of scientists, engineers, and skilled technical workers. Fourth, DoE's international URL collaborations have advanced its generic disposal R and D program, including development of modeling capabilities recognized internationally as state-of-the-art, but further work on its coupled thermal-hydrological-mechanical-chemical models and URL- and laboratory-based research can strengthen its program. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Borehole Disposal: Update on the Science, Technology, and Potentially Suitable Radioactive Wastes - 20170

A recent Special Issue of the Energies Journal on Deep Borehole Disposal of Nuclear Waste has delivered a timely update on the science and technology of borehole disposal and the types of radioactive wastes it could potentially accommodate. The Special Issue papers discuss (i) circumstances under which a national waste management programme might wish to consider deep borehole disposal [1], (ii) a status report of deep borehole disposal options in Germany [2], (iii) the use of deep horizontal drill-holes in sedimentary, metamorphic or igneous rocks for disposal of spent nuclear fuel and high-level radioactive waste [3], (iv) the analysis of corrosion performance of engineered barrier systems [4], (v) a review of the potential cementing systems suitable for deep borehole disposal [5], (vi) the thermal evolution around heat-generating waste for a wide range of material properties and disposal configurations [6], (vii) a geochemical analysis of deep brines focussed on fluid-rock interactions [7], (viii) post-closure performance assessment calculations for deep borehole disposal of Cs/Sr capsules [8], and (ix) an example safety case for deep borehole disposal of nuclear wastes [9]. This paper provides an overview of the main findings from these publications and highlights some of the technological and scientific challenges that need to be overcome when developing a deep borehole disposal concept. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Thermo-Hydro-Mechanical Modeling of Brine Migration in a Heated Borehole Test in Bedded Salt

Abstract This research paper focuses on the thermo-hydro-mechanical (THM) modeling of brine migration in a heated borehole test conducted as part of the ongoing Brine Availability Test in Salt (BATS) at the Waste Isolation Pilot Plant (WIPP) in New Mexico. It is a component of the international collaboration project DECOVALEX-2023 (DEvelopment of COupled models and their VALidation against EXperiments), which aims to understand the THM processes governing brine flow in heated rock salt repositories through collaborative analysis by multiple research teams. Using the TOUGH–FLAC simulator, THM simulations were performed and compared with data from the BATS phase 1a. This experiment involved two identical horizontal-borehole arrays, one heated and one serving as a control, both equipped with sensor arrays. Analysis of measurements revealed water flow rate surges during heater power transitions, with the highest jump observed during cooling. Acoustic emission activity exhibited distinct patterns in response to heater power changes, suggesting that damage to rock salt is particularly pronounced during the cooling phase. The THM simulations successfully captured these phenomena, highlighting the significance of thermal effects, brine migration, and mechanical behavior in predicting brine availability in heated and damaged rock salt. Our modeling also revealed the critical interplay between heating and cooling-induced damage and its influence on flow properties, particularly affecting brine inflow estimation. Notably, we found that cooling-induced brine inflow spikes result from increased permeability due to tensile dilatancy. These findings have important implications for the development of robust containment strategies and enhance our understanding of the complex processes involved in repository performance.

58 GEOSCIENCES↗

DOE OSTI2021

Photocatalytic Oxidation of Dissolved Mn 2+ by TiO 2 and the Formation of Tunnel Structured Manganese Oxides

The redox reaction of manganese (Mn) is of great environmental, geological, and public health significance, as Mn oxides control the distribution and electron flow of numerous nutrients and contaminants in natural and engineered environments. Current understanding on the oxidation pathways of Mn(II) to Mn(III/IV) mainly focuses on biotic processes due to their much higher oxidation rates than those of abiotic processes. This study demonstrates rapid photocatalytic oxidation of Mn 2+ (aq) under circumneutral conditions catalyzed by naturally abundant semiconducting TiO 2 minerals. Notably, the photocatalytic oxidation rates are comparable to or even higher than those of reported biotic/abiotic processes. In addition, the rapid photocatalytic oxidation leads to the formation of large tunnel structured Mn oxides (todorokite and romanechite) on the surface of TiO 2 . These findings suggest that photocatalytic oxidation of Mn 2+ (aq) by natural semiconducting minerals is likely an important yet previously overlooked pathway for understanding the occurrence of natural Mn oxide coatings on rock surfaces. In addition, considering the increasing input of photoreactive engineered nanoparticles into environmental systems, this work shows the potential impacts of nanoparticles on influencing natural redox cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On an Extensive Late Hydrologic Event in Gale Crater as Indicated by Water‐Rich Fracture Halos

Abstract We analyze spatially pervasive, light‐toned “halos” associated with fractures in a sedimentary unit (Stimson) of Gale crater, Mars, and report a similar network of halos discovered in a separate geologic group (Bradbury). Through a dedicated active neutron measurement campaign, we provide independent confirmation of the water‐rich nature of these features. Together with mineralogical and geochemical data, these features are consistent with abundant hydrated amorphous silica (opal‐A). We suggest that the mineral and amorphous assemblages are indicative of formation under low‐temperature and predominantly low‐pH conditions (passive silica enrichment) with minor contribution of silica (active silica enrichment) from adjacent units. We show that there is significant amorphous silica in the array of sedimentary rocks in Gale crater, allowing them to play a role in an active silica enrichment phase of halo formation. We suggest that the involved alteration event was short lived and our finding of vast halo networks in a distant, older unit implies a more vast network of hydrologic subsurface conduits than previously known. This relatively recent subsurface hydrologic system was present long after the transition from a warm and wet to a cold and dry Martian environment, extending the habitability conditions on Mars to an epoch that is generally considered not favorable for life on the surface. Finally, our bulk H quantification of these features, which ranges from ∼3–6 wt% H 2 O‐equivalent‐H, suggests that the amorphous material in halos hosts ample supplies of readily released water, making them a considerable resource at the otherwise dry Martian equator.

Gabriel, Travis S. J.↗

DOE OSTI2023

Compaction of crushed salt for safe containment – a summary of the KOMPASS projects

Abstract. For the underground disposal of high-level nuclear waste in rock salt formations, the safety concept includes the backfilling of open cavities with crushed salt. For the prognosis of the sealing function of the backfill for the safe containment of the radioactive waste, it is crucial to have a comprehensive process understanding of the crushed-salt compaction behavior. The crushed-salt compaction process is influenced by internal properties (e.g., grain size, mineralogy, and moisture content) and boundary conditions (e.g., temperature, stress state, and compaction rate) and, therefore, involves several coupled thermal–hydro–mechanical (THM) processes (Hansen et al., 2014; Kröhn et al., 2017). With the paradigm shift from the limited release of radionuclides to safe containment due to the German Repository Site Selection Act passed in 2017, the importance of crushed salt as geotechnical barrier has increased, with a focus on the evolution of its hydraulic properties. Based on the knowledge gaps in the current process understanding, the “Compaction of crushed salt for safe containment” (KOMPASS) projects were initiated to improve the scientific basis behind using crushed salt for the long-term isolation of high-level nuclear waste within rock salt repositories. The efforts to improve the prediction of crushed-salt compaction begun during the first phase of the KOMPASS projects (Czaikowski et al., 2020) and were followed up in a second phase ending in June 2023. The primary achievements of the projects are as follows (Czaikowski et al., 2020; Friedenberg et al., 2022): specification of the KOMPASS reference material, an easily available and reproducible synthetic crushed-salt material, for generic investigations; development of pre-compaction methods and successful production of samples in the short term and under in situ loading conditions; formulation of an extended laboratory program addressing the isolated investigation of known relevant factors influencing the compaction behavior of crushed salt (Düsterloh et al., 2022); execution of long-term compaction tests addressing isotropic and deviatoric load changes, temperature, and compaction state; construction of a backfill body using the KOMPASS reference material in the Sondershausen mine through collaboration with the SAVER (Entwicklung eines salzgrusbasierten Versatzkonzepts unter der Option Rückholbarkeit) project (Schaarschmidt and Friedenberg, 2022); advancement of the tools for microstructure investigation methods (Svensson and Laurich, 2022); generation (first stages) of a microphysical process list combining literature research with our own findings; benchmarking of long-term compaction test for model development and optimization of various existing models as well as the development of new models; application of a virtual demonstrator (2D model representing a backfilled drift in rock salt) for the visualization of developments and the quantification of the models (Rabbel, 2022). In summary, the KOMPASS projects contributed to the reduction of uncertainties and the strengthening of the safety case for using crushed salt within rock salt repositories.

Friedenberg, Larissa↗

DOE OSTI2023

A Comparative Study of Deep Learning Models for Fracture and Pore Space Segmentation in Synthetic Fractured Digital Rocks

This study focuses on the comparative study of deep learning (DL) models for pore space and discrete fracture networks (DFNs) segmentation in synthetic fractured digital rocks, specifically targeting low-permeability rock formations, such as shale and tight sandstones. Accurate characterization of pore space and DFNs is critical for subsequent property analysis and fluid flow modeling. Four DL models, SegNet, U-Net, U-Net-wide, and nested U-Net (i.e., U-Net++), were trained, validated, and tested using synthetic datasets, including input and label image pairs with varying properties. The model performance was assessed regarding pixel-wise metrics, including the F1 score and pixel-wise difference maps. In addition, the physics-based metrics were considered for further analysis, including sample porosity and absolute permeability. Particularly, We first simulated the permeability of porous media containing only pore space and then simulated the permeability of porous media with DFNs added. The difference between these two values is used to quantify the connectivity of segmented DFNs, which is an important parameter for low-permeability rocks. The pixel-wise metrics showed that the nested U-Net model outperformed the rest of the DL models in pore space and DFNs segmentation, with the SegNet model exhibiting the second-best performance. Particularly, nested U-Net enhanced segmentation accuracy for challenging boundary pixels affected by partial volume effects. The U-Net-wide model achieved improved accuracy compared to the U-Net model, which indicated the influence of parameter numbers. Similarly, nested U-Net has the closest match to the ground truth of physics-based metrics, including the porosity of pore space and DFNs, and the permeability difference quantifying the connectivity of DFNs. The findings highlight the effectiveness of DL models, especially the U-Net++ model with nested architecture and redesigned skip connections, in accurately segmenting pore spaces and DFNs, which are crucial for pore-scale fluid flow and transport simulation in low-permeability rocks.

Wang, Hongsheng↗

DOE OSTI2024

Acid Etching‐Driven Self‐Assembly of Mn‐Shell Inducing Rock‐Salt Phase for Enhanced Single‐Crystal Ni‐Rich Cathodes

With the wide adoption of Li‐ion batteries, Ni‐rich cathode is considered as one of the most promising candidates of cathodes due to its high energy density and low cost. However, stability decreased with increasing Ni content in the Ni‐rich cathode. To solve this bottleneck, many strategies, such as coating, doping, surface modification, and special morphologies, have been developed. Herein, we introduce a groundbreaking approach for enhancing Ni‐rich cathode through an innovative acid etching process that promotes Mn shell self‐assembly, inducing a rock‐salt phase on the surface. This method not only simplifies the Ni‐rich cathode modification process, but also significantly improves the structural stability and electrochemical performance of Ni‐rich cathode. Our findings demonstrate that developed single‐crystal Ni‐rich cathode shows 3–34 % better stability compared to both commercial modified Ni‐rich cathode and unmodified counterparts. The unique Mn shell effectively mitigates reversible phase shifts during cycling, contributing to a remarkable enhancement in cycling stability. Additionally, this novel fabrication technique paves the way for cost‐effective production of high‐performance cathode materials, offering substantial benefits for lithium‐ion battery technology. And this study proves the potential of this method in advancing the design and development of durable, high‐capacity cathode materials for next‐generation batteries.

Ni-rich cathode↗

DOE OSTI2021

An Integrated Feasibility Study of Reservoir Thermal Energy Storage (RTES) in Portland, OR, USA

In regions with long cold overcast winters and sunny summers, Deep Direct-Use (DDU) can be coupled with Reservoir Thermal Energy Storage (RTES) technology to take advantage of pre-existing subsurface permeability to save summer heat for later use during cold seasons. Many aquifers worldwide are underlain by permeable regions (reservoirs) containing brackish or saline groundwater that has limited beneficial use due to poor water quality. We investigate the utility of these relatively deep, slow flowing reservoirs for RTES by conducting an integrated feasibility study in the Portland Basin, Oregon, USA, developing methods and obtaining results that can be widely applied to RTES systems elsewhere. As a case study, we have conducted an economic and social cost-benefit analysis for the Oregon Health and Science University (OHSU), a teaching hospital that is recognized as critical infrastructure in the Portland Metropolitan Area. Our investigation covers key factors that influence feasibility including 1) the geologic framework, 2) heat and fluid flow modeling, 3) capital and maintenance costs, 4) the regulatory framework, and 5) operational risks. By pairing a model of building seasonal heat demand with an integrated model of RTES resource supply, we determine that the most important factors that influence RTES efficacy in the study area are operational schedule, well spacing, the amount of summer heat stored (in our model, a function of solar array size), and longevity of the system. Generally, heat recovery efficiency increases as the reservoir and surrounding rocks warm, making RTES more economical with time. Selecting a base-case scenario, we estimate a levelized cost of heat (LCOH) to compare with other sources of heating available to OHSU and find that it is comparable to unsubsidized solar and nuclear, but more expensive than natural gas. Additional benefits of RTES include energy resiliency in the event that conventional energy supplies are disrupted (e.g., natural disaster) and a reduction in fossil fuel consumption resulting in a smaller carbon footprint. Key risks include reservoir heterogeneity and a possible reduction in permeability through time due to scaling (mineral precipitation). Lastly, a map of thermal energy storage capacity for the Portland Basin yields a total of 43,400 GWh, suggesting tremendous potential for RTES in the Portland Metropolitan Area.

14 SOLAR ENERGY↗

DOE OSTI2025

Simulation insights into wetting properties of hydrogen-brine-clay for hydrogen geo-storage

Hydrogen geo-storage is attracting substantial interdisciplinary interest as a cost-effective and sustainable option for medium- and long-term storage. Hydrogen can be stored underground in diverse formations, including aquifers, salt caverns, and depleted oil and gas reservoirs. The wetting dynamics of the hydrogen-brine-rock system are critical for assessing both structural and residual storage capacities, and ensuring containment safety. Through molecular dynamics simulations, we explore how varying concentrations of cushion gases (CO 2 or CH 4 ) influence the wetting properties of hydrogen-brine-clay systems under geological conditions (15 MPa and 333 K). We employed models of talc and the hydroxylated basal face of kaolinite (kaoOH) as clay substrates. Our findings reveal that the effect of cushion gases on hydrogen-brine-clay wettability is strongly dependent on the clay-brine interactions. Notably, CO 2 and CH 4 reduce the water wettability of talc in hydrogen-brine-talc systems, while exerting no influence on the wettability of hydrogen-brine-kaoOH systems. Detailed analysis of free energy of cavity formation near clay surfaces, clay-brine interfacial tensions, and the Willard-Chandler surface for gas-brine interfaces elucidate the molecular mechanisms underlying wettability changes. Our simulations identify empirical correlations between wetting properties and the average free energy required to perturb a flat interface when clay-brine interactions are less dominant. Here, our thorough thermodynamic analysis of rock-fluid and fluid-fluid interactions, aligning with key experimental observations, underscores the utility of simulated interfacial properties in refining contact angle measurements and predicting experimentally relevant properties. These insights significantly enhance the assessment of gas geo-storage potential. Prospectively, the approaches and findings obtained from this study could form a basis for more advanced multiscale simulations that consider a range of geological and operational variables, potentially guiding the development and improvement of geo-storage systems in general, with a particular focus on hydrogen storage.

25 ENERGY STORAGE↗

DOE OSTI2024

Subsurface microbial community structure shifts along the geological features of the Central American Volcanic Arc

Subduction of the Cocos and Nazca oceanic plates beneath the Caribbean plate drives the upward movement of deep fluids enriched in carbon, nitrogen, sulfur, and iron along the Central American Volcanic Arc (CAVA). These compounds fuel diverse subsurface microbial communities that in turn alter the distribution, redox state, and isotopic composition of these compounds. Microbial community structure and functions vary according to deep fluid delivery across the arc, but less is known about how microbial communities differ along the axis of a convergent margin as geological features (e.g., extent of volcanism and subduction geometry) shift. Here, we investigate changes in bacterial 16S rRNA gene amplicons and geochemical analysis of deeply-sourced seeps along the southern CAVA, where subduction of the Cocos Ridge alters the geological setting. We find shifts in community composition along the convergent margin, with communities in similar geological settings clustering together independently of the proximity of sample sites. Microbial community composition correlates with geological variables such as host rock type, maturity of hydrothermal fluid and slab depth along different segments of the CAVA. This reveals tight coupling between deep Earth processes and subsurface microbial activity, controlling community distribution, structure and composition along a convergent margin.

Science & Technology - Other Topics↗