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DOE OSTI2025

Relationship between clay minerals and microorganisms in underground hydrogen storage reservoirs: a mini review

Hydrogen (H 2 ) will play a vital role in the global shift towards sustainable energy systems. Due to the high cost and challenges associated with storing hydrogen in large quantities for industrial applications, Underground Hydrogen Storage (UHS) in geological formations has emerged as a promising solution. Clay minerals, abundant in subsurface environments, play a critical role in UHS by providing low permeability, cation exchange capacity, and stability, essential for preventing hydrogen leakage. However, microorganisms in the subsurface, particularly hydrogenotrophic species, interact with clay minerals in ways that can affect the integrity of these storage systems. Microbes form biofilms on clay surfaces, which can cause pore clogging and reduce the permeability of the reservoir, potentially stabilizing H 2 storage and limiting injectivity. Microbial-induced chemical weathering, through the production of organic acids and redox reactions, can degrade clay minerals, releasing metal ions and destabilizing the storage site. These interactions raise concerns about the long-term storage capacity of UHS, as microbial processes could lead to H 2 loss and caprock degradation, compromising the storage system’s effectiveness. This mini review aims to cover the current understanding of the interactions between clay minerals and microorganisms and how these dynamics can affect the safe and sustainable deployment of UHS .

Clark, Allison↗

DOE OSTI2020

Inverse Compton Cooling in the Coronae of Simulated Black Hole Accretion Flows

Here we present a formulation for a local cooling function to be employed in the diffuse, hot corona region of 3D GRMHD simulations of accreting black holes. This new cooling function calculates the cooling rate due to inverse Compton scattering by considering the relevant microphysics in each cell in the corona and approximating the radiation energy density and Compton temperature thereby integrating over the thermal seed photon flux from the disk surface. The method either assumes the ion and electron temperatures are equal (1T) or calculates them separately (2T) using an instantaneous equilibrium approach predicated on the actual relevant rate equations (Coulomb and Compton). The method is shown to be consistent with a more detailed ray-tracing calculation where the bulk of the cooling occurs, but is substantially less costly to perform. As an example, we apply these methods to a harm3d simulation of a 10M⊙, non-spinning black hole, accreting at nominally 1% the Eddington value. This new approach leads to radiative efficiency values sime65% above Novikov–Thorne, with a larger fraction of total cooling in the corona as compared to simulations performed using the original target-temperature cooling function. Time-averaged post-processing reveals that the continuum spectral observations predicted from these simulations are qualitatively similar to actual X-ray binary data, especially so for the 1T approach, which yields a harder power-law component (Γ = 2.25) compared to the 2T version (Γ = 2.53).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Stability of Cool Cores during Galaxy Cluster Growth: A Joint Chandra/SPT Analysis of 67 Galaxy Clusters along a Common Evolutionary Track Spanning 9 Gyr

We present the results of a joint analysis of Chandra X-ray and South Pole Telescope (SPT) Sunyaev–Zel’dovich (SZ) observations targeting the first sample of galaxy clusters at 0.3 < z < 1.3, selected to be the progenitors of well-studied nearby clusters based on their expected accretion rate. We develop a new procedure in order to tackle the analysis challenge that is estimating the intracluster medium (ICM) properties of low-mass and high-redshift clusters with ~150 X-ray counts. One of the dominant sources of uncertainty on the ICM density profile estimated with a standard X-ray analysis with such shallow X-ray data is due to the systematic uncertainty associated with the ICM temperature obtained through the analysis of the background-dominated X-ray spectrum. We show that we can decrease the uncertainty on the density profile by a factor varying between 2 and 8 with a joint deprojection of the X-ray surface brightness profile measured by Chandra and the SZ-integrated Compton parameter available in the SPT cluster catalog. We apply this technique to the whole sample of 67 clusters in order to track the evolution of the ICM core density during cluster growth. We confirm that the evolution of the gas density profile is well modeled by the combination of a fixed core and a self-similarly evolving non-cool-core profile. We show that the fraction of cool cores in this sample is remarkably stable with redshift although clusters have gained a factor of ~4 in total mass over the past ~9 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Microfabricated ion trap chip with in situ radio-frequency sensing

A radio-frequency (RF) surface ion trap chip includes an RF electrode and an integrated capacitive voltage divider in which an intermediate voltage node is capacitively connected between the RF electrode and a ground. A sensor output trace is connected to the intermediate voltage node.

Maunz, Peter Lukas Wilhelm↗

DOE OSTI2021

Preventing stent failure using adaptive shear responsive endovascular implant

A stent apparatus, system, and method that senses wall shear stress by measuring fluid flow at localized areas within the stent, that processes measured information through an integrated circuit, and selectively sends power to mechanically controllable stent surfaces which results in localized geometric changes. In various embodiments the stent apparatus, system, and method sends data to outside the body in real time.

Mukerjee, Erik V.↗

DOE OSTI2021

Wafer-level handle replacement

A wafer includes a number of die, with each die including electronic integrated circuits and optical devices. The wafer has a top surface and a bottom surface and a base layer. The bottom surface of the wafer corresponds to a bottom surface of the base layer. A wafer support system is attached to the top surface of the wafer. A thickness of the base layer is removed to expose a target layer within the wafer and to give the wafer a new bottom surface. A replacement handle structure is attached to the new bottom surface of the wafer. The replacement handle structure includes a first thickness region and a second thickness region. The first thickness region is positioned closest to the new bottom surface. The first thickness region is formed of an optical cladding material that mitigates optical coupling between optical devices within the die and the replacement handle structure.

Meade, Roy Edward↗

DOE OSTI2024

Preventing stent failure using adaptive shear responsive endovascular implant

Mukerjee, Erik V.↗

DOE OSTI2020

Evaluation of Techniques for Vegetation Removal from UAV-Based Photogrammetric DSM near WIPP Land Withdrawal Act Boundary, NM

The Waste Isolation Pilot Plant is located within New Mexico's karst landscape and is the United States' only deep geologic radioactive waste repository which isolates transuranic waste from defense activities underground in a bedded salt formation. Characteristic karst topography in this region is made up of material (such as limestone) that can be dissolved by water over a long period of time, and includes features such as springs, surface streams, sinking streams, caves, and sinkholes. Karst features can potentially impact the integrity of the waste repository in the future and compromise WIPP's performance, particularly when coupled with incompatible land-use activities within the Land Withdrawal Act (LWA) boundary as well as increased water withdrawals outside the LWA. In order to better capture the ground surface topography to support hydrology modeling efforts, the U.S. DOE has enlisted FIU to develop a high-resolution digital elevation model (DEM). In a previous field study, a high-resolution digital surface model (DSM) of an adjacent representative site, Basin 6, was developed by photogrammetry using aerial images captured with unmanned aerial vehicles. The DSM generated was based on point clouds representing the entire landscapes, including points of terrain, vegetation and infrastructure. These above-ground features need to be removed to create a DSM/DEM with good representation of the bare ground. In recent years, many techniques including both pre- and post-processing of DSMs, were developed for vegetation removal with varied success. This research focuses on applying and comparing various vegetation removal methods using point clouds generated of the Basin 6 pilot study area. The 3D RGB-based point cloud classification using Python scripts was a modification of the procedure by Themistocleous (2019). The method using Liblas classifies the point cloud three-dimensionally, whereas the method by Themistocleous (2019) is two-dimensional. The preliminary result of the method using Liblas, however, still had a large amount of vegetation remaining compared to the Pix4D Machine Learning method. The vegetation layer remains highly visible in the DEMs processed using the vegetation indices as opposed to the Pix4D Machine Learning method, which produces a DEM where mostly bare ground is seen. Further modifications to the input parameters are required to improve the vegetation vs. bare ground classification using this approach. The next step will be to improve the method using Liblas and to also test other vegetation removal methods found in the literature review to compare them against the two described here.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

The haloes and environments of nearby galaxies ( HERON ) – III. A 45-kpc spiral structure in the GLSB galaxy UGC 4599

ABSTRACT We use a 0.7-m telescope in the framework of the Halos and Environments of Nearby Galaxies (HERON) survey to probe low surface brightness (LSB) structures in nearby galaxies. One of our targets, UGC 4599, is usually classified as an early-type galaxy surrounded by a blue ring making it a potential Hoag’s Object analogue. Prior photometric studies of UGC 4599 were focused on its bright core and the blue ring. However, the HERON survey allows us to study its faint extended regions. With an 8-h integration, we detect an extremely faint outer disc with an extrapolated central surface brightness of μ0, d(r) = 25.5 mag arcsec−2 down to 31 mag arcsec−2 and a scale length of 15 kpc. We identify two distinct spiral arms of pitch angle ∼6○ surrounding the ring. The spiral arms are detected out to ∼45 kpc in radius and the faint disc continues to ∼70 kpc. These features are also seen in the GALEX far- and near-ultraviolet bands, in a deep u-band image from the 4.3-m Lowell Discovery Telescope (which reveals inner spiral structure emerging from the core), and in H i. We compare this galaxy to ordinary spiral and elliptical galaxies, giant low surface brightness (GLSB) galaxies, and Hoag’s Object itself using several standard galaxy scaling relations. We conclude that the pseudo-bulge and disc properties of UGC 4599 significantly differ from those of Hoag’s Object and of normal galaxies, pointing toward a GLSB galaxy nature and filamentary accretion of gas to generate its outer disc.

Astronomy & Astrophysics↗

DOE OSTI2026

Modeling Marangoni Convection using a Velocity-Time Relationship

The Waste Treatment and Immobilization Plant (WTP) at the U.S. Department of Energy’s (DOE’s) Handford site is designed to treat 56 million gallons of radioactive waste through vitrification. The melting vessels physical and chemical integrity is essential to maintain, as failure has a high safety and financial penalty. Monofrax® K-3 refractory, the material widely used for the melting vessel, undergoes significant corrosion over time, concentrated at the triple-point junction between the gaseous atmosphere, refractory, and glass melt, producing a characteristic neck-like profile that significantly limits refractory service life. Accurate prediction of the corrosion within the melter can be used to prevent this and extend the lifetime of the melters. A computational fluid dynamics (CFD) model was previously developed, and predicted subsurface refractory corrosion, but failed to predict the neck-line profile observed experimentally. To address this limitation, the glass-melt meniscus geometry at the glass-refractory interface was estimated from experimentally measured neck profiles and wettability experiments. A curve was fitted to the neck profile to identify the triple point location, and the meniscus shape was characterized by a contact angle of 1°. A velocity profile accounting for Marangoni convection-driven corrosion was derived from the estimated meniscus geometry. Surface tension measurements from LORPM14R1 glasses of varying composition were coupled with K-3 coupon dissolution rates to establish a surface tension–time relationship. This analytical velocity-time model was integrated into the existing CFD framework to improve prediction of the neck corrosion profile. Work was done in a computational setting with national collaboration, resulting in professional development through presentational and technical writing growth.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Measurements of radial neutral density profiles from Balmer- α emission in Wendelstein 7-X

Radial neutral density profiles are estimated from measurements of passive H α emission in the Wendelstein 7-X stellarator. To parametrize the generally three-dimensional distribution with a low number of degrees of freedom, the neutral density is reduced to a flux surface quantity. Accounting for emission from excitation and recombination processes, neutral density profiles are derived independently for each of the available lines of sight. Density profiles obtained from the different viewing geometries are found to vary within one order of magnitude. Toroidally oriented lines of sight predict systematically lower neutral densities when compared to poloidally oriented ones. This discrepancy is attributed to the simplifications inherent in the imposed model and significant differences in integration volumes across the viewing geometries. In line with expectations, obtained neutral densities are found to decrease with increasing plasma density. Key restrictions of the model include the reduction of the neutral density to a flux surface quantity, uncertainties in the plasma profiles and instrument function, and line integration effects outside the last closed flux surface.

Wendelstein 7-X↗

DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

xLi2MnO3 (1-x)LiMeO2 and Li4Ti5O12 Cell Chemistry for Behind-the-Meter Storage Applications

Li- and Mn-rich layered oxide material (xLi2MnO3 (1-x)LiMeO2, Me = Ni, Mn, and etc., LMR-NM) is paired with Li4Ti5O12 (LTO) in a full cell and evaluated for the Behind-the-Meter Storage (BTMS) applications. The LMR-NM/LTO full cell shows very high capacities and excellent long-term cycle life. It delivers 192 mAh g-1 after 500 cycles at C/2 and 45 degrees C with a capacity retention of 75% and coulombic efficiency higher than 99.95%. It also has impressive rate capabilities. A capacity of 220 mAh g-1 is achieved at 2C which is 88 % of the initial capacity at C/10. The high cycling temperature clearly enhances electrochemical kinetics and activates more Li2MnO3 component, which gives high capacities, low cell impedance, and better rate capabilities. Moreover, it helps to form a relatively thick cathode-electrolyte interphase (CEI) film to suppress transition metal dissolution from the cathode surface. The upper cut-off voltage (UCV) of 3.0 V keeps the structural integrity of the cathode during cycling. A higher UCV of 3.2 V accelerates structural instabilities of the cathode as well as growth of the solid-electrolyte interphase (SEI) via transition metal dissolution and deposition on the anode surface. It results in higher cell impedance, worse capacity retention and faster capacity fade.

behind-the-meter storage↗

DOE OSTI2023

Ultrathin electron and proton-conducting membranes for nanoscale integrated artificial photosystems

Reducing the thickness of separation membranes without compromising their selectivity and robustness is the most effective way of maximizing the areal conductivity. This is especially important for the integration of visible light-driven water oxidation and carbon dioxide (or proton) reduction into a complete artificial photosystem on the shortest possible length scale – the nanoscale – because of the efficiency advantages over macroscale photosystems. In addition to their excellent separation property, ultrathin membranes of 10 nm thickness or less need to exhibit sufficient electrical and proton conductivity in order for the photocatalytic rates to keep up with the photon flux at maximum solar intensity. Furher, two materials, graphene and amorphous silica with embedded molecular wires, have emerged as promising ultrathin membranes for the development of nanoscale integrated solar-fuel systems. Moreover, electrically conducting metal–organic or covalent–organic frameworks can be used to fabricate high surface area-supports that enable the use of molecular catalysts and/or light absorbers at an adequate areal density for nanoscale integration with graphene membranes. Following an overview of the electron and proton conductivity of these ultrathin materials and recent examples of photoelectrocatalytic applications that take advantage of some but not all the properties that constitute a complete functional membrane, the status and future opportunities for complete nanoscale integrated photosystems featuring an ultrathin membrane are discussed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Quantifying the impacts of atmospheric rivers on the surface energy budget of the Arctic based on reanalysis

We present a comprehensive analysis of Arctic surface energy budget (SEB) components during atmospheric river (AR) events identified by integrated water vapor transport exceeding the monthly 85th-percentile climatological threshold in 3-hourly ERA5 reanalysis data from January 1980 to December 2019. Analysis of average anomalies in SEB components, net SEB, and the overall AR contribution to both the seasonal SEB components and net SEB climatology reveals clear seasonality and distinct land–sea–sea ice contrast patterns. Over the sea-ice-covered central Arctic Ocean, ARs significantly impact net SEB, inducing substantial surface warming in fall, winter, and spring. This warming is primarily driven by large anomalies in surface downward longwave radiation (LWD), which average 29–45 W m −2 during the cold seasons. In contrast, AR-related LWD anomalies are smaller in summer, averaging around 15 W m −2 , indicating a reduced impact during this season. Over sub-polar oceans, ARs have the most substantial positive impact on net SEB in cold seasons, mainly attributed to significant positive turbulent heat flux anomalies. AR-related turbulent heat anomalies reduce the upward turbulent flux, contributing up to −11 % relative to its seasonal climatology. In summer, ARs induce negative impacts on net SEB, primarily due to reduced shortwave radiation from increased cloud cover during AR events. Over continents, ARs generate smaller absolute impacts on net SEB because the large LWD anomalies are largely offset by corresponding increases in upward longwave radiation, particularly during cold seasons. Additionally, the seemingly large relative contributions of ARs to the net SEB over land primarily reflects the small magnitude of the climatological net SEB over continents. Greenland, especially western Greenland, exhibits significant downward longwave radiation anomalies associated with ARs, which drive large net SEB anomalies and contribute >54 % to mean SEB and induce amplified surface warming year-round. This holds significance for melt events, particularly during summer. Additionally, results of AR-related SEB impacts strongly depend on detection methods, as restrictive AR detection algorithms that emphasize extreme AR events, with large AR-related anomalies, do not necessarily indicate a large overall contribution to the SEB climatology due to the low occurrence frequency of these events. This study quantifies the role of ARs in the surface energy budget, contributing to our understanding of the Arctic warming and sea ice decline in ongoing Arctic amplification.

Arctic Sea ice change↗

DOE OSTI2022

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra is described. The fluorescent intensity If is linearly proportional to the absorption coefficient μ. For studies of surface structures around an element (κ) the fluorescence detection is often the mode of choice. However, the measurement may suffer from a self-absorption (SA) effect which nonlinearly distorts the spectra. The effect is severe when κ is concentrated or the measurements are carried out in certain geometries. Here, the correlations among emission events in compounds are examined following resonance X-ray core-electron excitation within κ. Under conditions leading to SA, If emitted from κ apparently has a conjugated relationship with the fluorescent intensities simultaneously emitted from other elements (ξ). Normalizing the former (κ) by the latter (ξ) will largely remove SA effects and reduce this nonlinear problem to a tractable linear problem. This does result in a moderate reduction of the spectral amplitude due to the so-called secondary emission from ξ excited by the emission from κ. Nonetheless, the resulting spectra will allow one to accurately determine bond distances and disorder and, in some respects, can be superior to spectra obtained via the absorption channel. For μξ < μκ and grazing incidence geometry, the amplitude reduction can be small and simple normalization is sufficient to restore the spectral integrity with remarkable accuracy. This has been instrumental in unravelling the surface and subsurface structures around cations in amorphous Ga–In–O and Zn–Sn–O films which are otherwise inaccessible due to severe SA effects. This method has also been applied to several samples with μξ ≃ μκ to examine its applicability. For these samples, the amplitude reduction is 12 ± 4% versus their standards for the data measured with the classical 45°/45° geometry. This experimental method is easy to implement. Since If from κ and ξ are measured by the same detector system, it is also superior to other methods in removing systematic errors such as detector system nonlinearity, electronic noise, and some beam instabilities, and in removing spectral imperfections due to, for example, SA effects, diffraction effects and sample inhomogeneity. The distortions resulting from the latter can be severe in the spectra measured in transmission mode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

DOE OSTI2025

Additive Manufacturing of Thermal Energy Storage Composites with Microencapsulated Phase Change Materials Supported in a Multipolymer Matrix

Additive manufacturing (AM) techniques to directly integrate phase change materials (PCMs) are of interest for efficient thermal energy storage (TES) architectures. Complex, high surface-to-volume ratio composites embedded with PCM can improve thermal management with reduced material waste for customizable device fabrication. Reducing feature sizes of TES-integrated heat exchangers using AM can increase heat transfer without thermal conductivity enhancement. Here, composite AM materials containing 60 wt% microencapsulated phase change materials (MEPCM) are fabricated using off-the-shelf printers at common speeds and resolutions. High MEPCM loading in filaments is achieved with powder extrusion using two polymers, thermoplastic-polyurethane (TPU) and polycaprolactone (PCL), that mediate flexibility and rigidity for effective extrusion and printing without filament fracture or buckling. Furthermore, with PCL and TPU at 20 wt% each and 60 wt% MEPCM (P 20 T 20 M 60 ), smooth, form-stable filaments are consistently printed. Powder-based extrusion displays negligible damaging effects on the MEPCM. Printed P 20 T 20 M 60 demonstrates 105 J/g of energy storage with no degradation through 250 thermal cycles, within 5% of the theoretical storage enthalpy. Combining PCL/TPU shows good interfacial adhesion between print layers and produces high surface area objects, like 15% gyroids, and dense, 100% infilled pucks. Prints are also scalable to a 900 cm 3 honeycomb heat exchanger with an estimated 9 Wh energy storage.

25 ENERGY STORAGE↗