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DOE OSTI2024

International Offshore Geologic Carbon Storage Project Inventory and Data Collection

We present an interactive data collection to aggregate, understand, and disseminate the data that are publicly available to support offshore GCS which can be leveraged by stakeholders to understand where GCS may be viable offshore, create GCS project analogs, and address challenges to GCS in offshore environments. The Offshore Geologic Carbon Storage Data Collection is an Experience Builder web application of multiple web mapping applications, aggregated into a single tool for each data type for access, visualization, and exploration. We also present a spatial inventory of global offshore GCS efforts to visualize the scale and locations of actualized and potential offshore GCS. It includes project location, project type and stage, CO2 storage resource potential, injection rate, reservoir and seal geology, and key literature references. Quantitative and qualitative comparisons of the distribution and magnitude of projects by their attributes lends spatial insight into the status of global GCS operations and storage resource potential, thereby enabling comparative assessments and cross-cutting knowledge transfer for projects in development. These datasets illuminate trends in ongoing offshore projects and can be leveraged by stakeholders to estimate storage resources, identify subsurface analogs, review regulations, and address challenges to offshore GCS. Additionally, opportunities for concurrent decarbonization strategies can be identified.

Mulhern, Julia↗

DOE OSTI2024

International Offshore Geologic Carbon Storage Inventory and Data Collection

Mulhern, Julia↗

DOE OSTI2024

FY2024 Mid-Year Report: Verification of Spent Fuel Inside Dry Storage Casks by Cask Top Fast Neutron Mapping

This project is developing a prototype scanner array verification system for detection of missing fuel assemblies in spent-fuel storage casks. The prototype consists of six fast-neutron scintillator detectors mounted to a linear actuator frame that is placed on the top of a spent fuel cask to scan across all fuel assembly positions. The scanner array was assembled and tested at LLNL in prior years. A field test schedule has been requested at the Idaho National Laboratory (INL) Cask Farm site for FY2024. Following the Field Test, we will present results and discuss the technology with the IAEA. The IAEA may have special requirements for portability, shipping, lifting, and installation. We will incorporate additional improvements to the system based on lessons learned from the Field Test and feedback from the IAEA. If successful, the technology can be transferred to the IAEA or other stakeholders for assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗

DOE OSTI2022

Gravothermal evolution of dark matter halos with differential elastic scattering

Here, we study gravothermal evolution of dark matter halos in the presence of differential self-scattering that has strong velocity and angular dependencies. We design controlled N-body simulations to model Rutherford and Møller scatterings in the halo, and follow its evolution in both core-expansion and -collapse phases. The simulations show the commonly-used transfer cross section underestimates the effects of dark matter self-interactions, but the viscosity cross section provides an accurate approximation for modeling angular-dependent dark matter scattering. We investigate thermodynamic properties of the halo, and find that the three moments of the Boltzmann equation under the fluid approximation are satisfied. We further propose a constant effective cross section, which integrates over the halo's characteristic velocity dispersion with weighting kernels motivated by kinetic theory of heat conduction. The effective cross section provides a good approximation to differential self-scattering for most of the halo evolution. It indicates that we can map astrophysical constraints on a constant self-interacting cross section to an SIDM model with velocity- and angular-dependent scatterings.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗

DOE OSTI2020

Early Career Paths at Los Alamos National Laboratory

We represent a selection of early career staff at LANL with backgrounds in mathematics. There are many possible paths to a position at LANL. The lab has very active graduate research and postdoctoral programs, and it is not uncommon for graduate students to become postdocs, who can then be “converted” to staff. Conversion from being a postdoc is not the only route to a position at LANL, nor is it a guarantee, but most of us did postdocs here before becoming staff. Being a postdoc here also gives you an idea of whether you’d like living in northern New Mexico, a rugged, beautiful, and somewhat remote area. It is important to say here that citizenship is not a requirement for many of the positions at the lab. The lab historically and currently welcomes investigators from all over the world. LANL offers a broad spectrum of mathematical challenges that are largely problem driven. Particularly to those who feel that academic mathematics can be stove-piped, with a focus on deep but not necessarily broad expertise, the LANL environment gives the flexibility to move and grow in many different directions. The lab encourages a team-based approach to problems, which not only enhances the breadth of our approach to solving problems, but also gives team members access to new fields. From the outside (academia), however, it can be difficult to see how fields map between academia and the lab. This is one of the reasons that having interaction with the lab as a graduate student or postdoc can be helpful in understanding if the environment would be a good match for you. An important advantage of working at the lab is our high visibility both in academia, as well as in industry and the government. Because of its mission-driven projects, LANL, and more broadly the Department of Energy Laboratories, help set research directions that are picked up by researchers in academia. For this reason, many lab staff have worked at LANL for a number of years, then have transferred into academia after having set the agenda for their field of expertise. Below, we will share some of our experiences, opinions, and reflections in order to give the reader a feel for our own early career experiences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Reducing Uncertainty of Fielded Photovoltaic Performance (Final Technical Report)

Improved analysis and reporting of photovoltaic (PV) field performance increases the certainty of owners and financiers that systems will perform as expected. Advanced module technologies (e.g., PERC, HJT, and bifacial) introduce new degradation mechanisms and performance characteristics. The FY19-21 Reducing Uncertainty project leveraged data from the ever-increasing PV fleet to develop models and understanding of the field performance of existing and new technologies. Specifically, we accomplished: report on field performance and degradation rates for high-efficiency silicon (HJT, PERC, IBC) and more conventional technologies; developed automated analysis techniques to quantify system performance (performance ratio, energy yield) and production shortfalls (soiling, degradation, availability); refined the RdTools software toolkit to bring standard, validated analysis techniques to bear on third-party data; analyzed and reported on large datasets including Treasury data and Lawrence Berkeley National Laboratory's Utility-Scale dataset to expand the high-quality degradation-rate histogram published previously; worked with industry partners and the DuraMAT data hub to enable private parties to share and aggregate PV production data anonymously, leveraging cloud-based data analysis infrastructure and publishing on US fleet-scale performance comprising over 7GW of operating systems. (https://www.nrel.gov/pv/fleet-performance-data-initiative.html). Through our industry collaborations we have engaged in NDA-covered data transfer with twelve PV fleet owners as of January 2022, with more agreements in negotiation. Our scalable cloud-based time series database contains over 30 billion rows (20TB) of PV time series data, representing over 1700 commercial and utility-scale systems, and over 7.2 GW of DC capacity (Fig 1). Initial field performance results have been distributed in several public reports. Because our fleet composition and data quality methods are continually improving, annual updates to these results are published to our PV Fleet webpage [ https://www.nrel.gov/pv/fleet-performance-data-initiative.html ] and DuraMAT data hub [DOI: 10.21948/1842958]. Another existing dissemination channel used for observed soiling losses is a map we maintain for soiling losses. Additional products developed include a report detailing fleet-wide performance index, availability, startup loss and snow loss factors, a detailed report on the 1603 grant dataset comprising over 100,000 PV systems with failure and performance details and a utility-scale report coauthored with LBNL on 31 GW of system performance.

14 SOLAR ENERGY↗

DOE OSTI2023

A quantitative assessment of (bacterio)chlorophyll assignments in the cryo-EM structure of the Chloracidobacterium thermophilum reaction center

Chlorophylls and bacteriochlorophylls are the primary pigments used by photosynthetic organisms for light-harvesting, energy transfer, and electron transfer. Many molecular structures of (bacterio)chlorophyll-containing protein complexes are available, some of which contain mixtures of different (bacterio)chlorophyll types. Differentiating these, which sometimes are structurally similar, is challenging but is required for leveraging structural data to gain functional insight. The reaction center complex from Chloroacidobacterium thermophilum has a hybrid (bacterio)chlorophyll antenna system containing both chlorophyll a and bacteriochlorophyll a molecules. The recent availability of its cryogenic electron microscopy (cryo-EM) structure provides an opportunity for a quantitative analysis of their identities, and chemical environments. Here, we describe a theoretical basis for differentiating chlorophyll a and bacteriochlorophyll a in a cryo-EM map, and apply the approach to the experimental cryo-EM maps of the (bacterio)chlorophyll sites of the chloroacidobacterial reaction center. The comparison reveals that at ~2.2-Å resolution, chlorophyll a and bacteriochlorophyll a are easily distinguishable, but the orientation of the bacteriochlorophyll a acetyl moiety is not; however, the latter can confidently be assigned by identifying a hydrogen bond donor from the protein environment. Furthermore, this study reveals the opportunities and challenges in assigning (bacterio)chlorophyll types in structural biology, the accuracy of which is vital for downstream investigations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Coupled Monte Carlo and thermal-hydraulics modeling of a prismatic gas reactor fuel assembly using Cardinal

Cardinal is a MOOSE application that couples OpenMC Monte Carlo transport and NekRS computational fluid dynamics to the MOOSE framework, closing the neutronics and thermal-fluid gaps in conducting tightly-coupled, high-resolution multiscale and multiphysics analyses. By leveraging MOOSE's interfaces for wrapping external codes, Cardinal overcomes many challenges encountered in earlier multiphysics coupling works, such as file-based I/O or overly-restrictive geometry mapping requirements. In this work, we leverage a subset of the multiphysics interfaces in Cardinal to perform coupling of OpenMC neutron transport, MOOSE heat conduction, and THM thermal-fluids for steady-state modeling of a prismatic gas reactor fuel assembly.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Integrating the Safety Evaluation for a Molten Salt Reactor Operation and Fuel Cycle Facility Application

Molten salt reactor (MSR) sites may include additional elements of the nuclear fuel cycle beyond those of the existing fleet. In the existing fleet, the individual elements of the fuel cycle typically have been located on different sites and licensed separately. Providing robust separation between hazards remains a useful safety practice for MSRs. Although the different elements of the fuel cycle at a nuclear site that includes MSRs may transfer material between processes more frequently than prior practices, providing adequate separation between distinct facilities avoids the potential for adverse interactions. Additionally, some elements of the MSR fuel cycle, such as fuel salt preparation or waste stabilization, may be more efficient to share among multiple nearby reactors, and nuclear sites that include MSRs may also include other reactor classes. Hence, discrete MSR fuel cycle facilities located at a common site could be physically separated with robust barriers—albeit potentially connected by piping—and licensed individually. This report describes the hazards of individual elements of representative MSR fuel cycle facilities, including their relationship to overall site level hazards. The report maps the regulatory compliance aspects of the individual MSR fuel cycle elements (e.g., fuel salt preparation, reactor, waste stabilization) to existing and developing regulations, as well as describes current and developing site-level regulations from an MSR perspective.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Porting the WAVEWATCH III (v6.07) wave action source terms to GPU

Abstract. Surface gravity waves play a critical role in several processes, including mixing, coastal inundation, and surface fluxes. Despite the growing literature on the importance of ocean surface waves, wind–wave processes have traditionally been excluded from Earth system models (ESMs) due to the high computational costs of running spectral wave models. The development of the Next Generation Ocean Model for the DOE’s (Department of Energy) E3SM (Energy Exascale Earth System Model) Project partly focuses on the inclusion of a wave model, WAVEWATCH III (WW3), into E3SM. WW3, which was originally developed for operational wave forecasting, needs to be computationally less expensive before it can be integrated into ESMs. To accomplish this, we take advantage of heterogeneous architectures at DOE leadership computing facilities and the increasing computing power of general-purpose graphics processing units (GPUs). This paper identifies the wave action source terms, W3SRCEMD, as the most computationally intensive module in WW3 and then accelerates them via GPU. Our experiments on two computing platforms, Kodiak (P100 GPU and Intel(R) Xeon(R) central processing unit, CPU, E5-2695 v4) and Summit (V100 GPU and IBM POWER9 CPU) show respective average speedups of 2× and 4× when mapping one Message Passing Interface (MPI) per GPU. An average speedup of 1.4× was achieved using all 42 CPU cores and 6 GPUs on a Summit node (with 7 MPI ranks per GPU). However, the GPU speedup over the 42 CPU cores remains relatively unchanged (∼ 1.3×) even when using 4 MPI ranks per GPU (24 ranks in total) and 3 MPI ranks per GPU (18 ranks in total). This corresponds to a 35 %–40 % decrease in both simulation time and usage of resources. Due to too many local scalars and arrays in the W3SRCEMD subroutine and the huge WW3 memory requirement, GPU performance is currently limited by the data transfer bandwidth between the CPU and the GPU. Ideally, OpenACC routine directives could be used to further improve performance. However, W3SRCEMD would require significant code refactoring to make this possible. We also discuss how the trade-off between the occupancy, register, and latency affects the GPU performance of WW3.

58 GEOSCIENCES↗

DOE OSTI2020

Correlation of SWIR imaging with LPBF 304L stainless steel part properties

In the Laser Powder Bed Fusion (LPBF) process, the local thermal history can vary significantly over a part as the heat transfer characteristics and the laser scan path are geometry dependent. The variations introduce the potential for defects that lead to part failure, some of which are difficult to identify non-destructively with common ex-situ evaluation techniques. These defects include significant microstructural and mechanical property differences in the part interiors. In this paper, thermal features are extracted from in-situ Short-Wave Infrared (SWIR) imaging measurements to compile voxel based part representations and understand how the complexities in the thermal history affect part performance. The deviations in thermal features due to different laser processing parameters and complex scan pathing are explored. Empirical correlations are developed to map thermal features with the engineering properties (bulk yield strength, area percentage porosity, and local state) of 304L stainless steel parts manufactured by LPBF. Processing modes (insufficient melting and keyholing) are determined by mapping part property measurements with multiple thermal features. Generating the relationships between thermographic measurements and resulting SLM part properties lays the foundation for in-situ part qualification.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

3D Printing of Inconel 718 with Enhanced Boron Composition as a Novel Solar Absorber Tube Material in the Concentrated Solar Power (CSP) System

The growing demands for elevated efficiency in the solar energy industry led researchers to focus on the development of functional solar absorber tube material in concentrated solar power (CSP) systems, when molten salts are adopted as the heat transfer fluid. In this study, the typical solar absorber tube material, Inconel 718, was enhanced with boron to achieve a higher solar absorptivity in the visible light spectrum. Combined with an additive manufacturing (AM) method, the boron composition exceeded the traditional manufacturing limit of 60 ppm without microstructural defects. The boron-enhanced Inconel 718 exhibited a high solar absorptivity of nearly 90 % while maintaining a high thermal cycle fatigue resistance after thermal cycling treatment between 550°C and 720°C. The boron composition was increased to the manufacturing failure point, and the effects of different boron compositions on mechanical properties, microstructure, and optical properties were studied. The provided microstructure-property map in this study delivers high potentials of functional AM-printed alloy material in CSP applications.

13 HYDRO ENERGY↗

DOE OSTI2023

High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy

Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.

25 ENERGY STORAGE↗

DOE OSTI2024

Advanced Coating Compositions and Microstructures to Improve Uptime and Operational Flexibility in Cyclic, Low-Load Thermal Utility Plants

GE, the University of Tennessee, and Oak Ridge National Laboratory collaborated from 2020 to 2023 developing two key technologies for improving the viability of fuel switching and load following in thermal utility plants: a) cost-effective weld overlay compositions for boiler tubing b) cathodic arc coatings that deliver improvements in both erosion resistance and oxidation resistance in high temperature steam for HP turbine blades The team worked through a robust, logical project map to de-risk these two technologies and advance them from TRL 3 to TRL 6. For the cost-effective weld overlay, the team developed a ferritic filler material which was fabricated at a vendor for 18% the average market cost of Inconel 625 wire, had a corrosion rate 3x lower in conditions simulating a biomass-fired superheater and 10x lower in conditions simulating a coal-fired superheater, and was fabricated into prototype overlaid tubing that passed ASME requirements including transverse bending, dye penetrant inspection, and ASTM G-76 evaluation. For the cathodic arc coatings applied to steam turbine blades, the team developed a novel composition that was successfully transferred to a qualified vendor. The vendor was able to produce coated prototypes with 4x the as-deposited erosion resistance and 10.4x the post-steam-exposure erosion resistance of the TiN coating the vendor currently applies on GE steam turbine components, without significantly increasing process cost. These coated prototypes also passed a GE inspection and showed favorable performance in high temperature erosion, nanoindentation, sliding wear, scratch adhesion, and high cycle fatigue testing. If successfully deployed by GE, it is anticipated that the technologies will enable the following: • 25%-50% increase in time between outages for both boilers and HP turbines. • 50% decrease in cost for weld overlay on a per foot basis relative to todays NiCr alloys. • Adequate oxidation resistance and erosion for HP turbine inlet steam at >620°C and >220 bar. • No need for changes in component supply chain or any notable Capital Expenditures. 5 Decreasing component cost, increasing performance, and extending time between outages represent direct value propositions to GE and their customers. For the American consumer, these objectives translate into increased grid reliability (fewer unexpected outages), decreased Levelized Cost of Electricity, and improved environmental health (low-loading/load following to accelerate penetration of renewables). The results also have implications for wear resistant tooling, wire arc additive manufacturing, more durable components for syngas cleanup, and deployment of more efficient thermochemical pathways for carbon negative fuel production

09 BIOMASS FUELS↗

DOE OSTI2026

CAHS: Context-Aware Homology Search

Protein homology search is foundational to bioinformatics: it supports annotation transfer, structure/function inference, and evolutionary analysis over rapidly expanding sequence repositories (e.g., UniProtKB). Profile hidden Markov models (pHMMs), as implemented in HMMER, remain the most widely trusted approach because they provide statistically calibrated E-values; however, their gap behavior is fixed once a profile is trained, despite biological evidence that insertion/deletion tolerance varies across flexible loops and intrinsically disordered regions. We present CAHS (Context-Aware Homology Search), a lightweight query-time adapter for pHMM search that incorporates learned and biologically motivated signals without changing HMMER's downstream search pipeline or its calibrated E-value reporting. Given a query sequence, CAHS computes per-residue representations from a protein language model and a disorder predictor, maps these to profile coordinates, and modulates only match-state transition rows (gap-open and gap-extension probabilities) while preserving Plan7 constraints. We comprehensively evaluate CAHS across six structurally diverse protein families and multi-domain architectures against a 570k-sequence target corpus. CAHS expands detection capability, retrieving thousands of additional remote homologs at relaxed thresholds by maintaining alignment quality through flexible regions. For multi-domain proteins, context-aware modulation resolves 94% of fragmented alignments. Crucially, CAHS preserves hit-set invariance at stringent operating points (E<10-10), demonstrating increased statistical confidence without inflating false positives. Furthermore, sharper statistical distinction between homologs and background noise during early filter stages yields up to a 3.87× acceleration in end-to-end wall-clock time on high-performance computing clusters. Overall, CAHS illustrates a practical AI-for-science design pattern: augmenting a trusted probabilistic model with query-specific learned signals to improve interpretable, reproducible inference in data-rich biology.

Bhattaram, Swethasree [Georgia Institute of Techno↗