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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10

The effects of neutron and ionizing irradiation on the aqueous corrosion of SiC

Chemical vapor deposited (CVD) SiC and nuclear-grade SiC/SiC composite materials were exposed to light water reactor (LWR) conditions at the MIT Nuclear Reactor (MITR) here. Three sets of samples were exposed within flowing PWR-chemistry-coolant under either 1) neutron and ionizing irradiation with resulting radiolysis products, 2) radiolysis products without neutron flux, 3) loop coolant. Post-irradiation examination (PIE) exhibited an increase in corrosion from radiolysis products (particularly H 2 O 2 ), and potentially a further increase from radiation damage. For CVD SiC, regardless of exposure location, the in-situ observed corrosion rate was less than 1 µm per year, potentially within acceptable limits for LWR application.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Extending PETSc's Composable Hierarchical Solvers (Final Technical Report)

This report documents research activities conducted at CU Boulder as part of Extending PETSc’s Composable Hierarchical Solvers, which has been part of a collaboration with Argonne National Laboratory (separate award). Our work has focused on performance-portable end-to-end GPU solvers demonstrated via exemplary applications in nonlinear fluid and structural mechanics. We describe advances in algorithmic composition and analysis in the context of these applications, but the implementations are fully documented and decoupled, and in use by other projects. We believe the vertical integration achieved through collaboration with ECP’s CEED and the PSAAP center at CU was necessary to take risks with data structures and algorithms.

42 ENGINEERING↗

Development of Additive Manufacturing for Ceramic Matrix Composite Vanes

This report discusses the development of additive manufacturing for polymer-derived ceramic materials to create novel cooled gas turbine airfoils made from ceramics. Gas turbine engines have extremely high temperatures in the hot section of the engine that exceed the melting point of nickel superalloy materials that the engine is made from. Advanced cooling technologies have been developed over decades for metallic parts. Ceramic materials have higher temperature capabilities than superalloys, but are difficult to shape in the complex designs used in modern turbines. Several thrusts were investigated during the project, including development of higher material strength resins, improvement of ultraviolet (UV) photopolymerization and post-processing techniques to increase survivability of ceramic parts, thermomechanical modeling of novel ceramic airfoil designs for higher cooling effectiveness, and experimental validation of the modeling and manufacturing in a turbine vane test facility at nondimensional conditions that are relevant to modern gas turbines. Some major findings of the work include a significant increase in ceramic survivability during pyrolysis (a high temperature process that converts the organic material to a ceramic) by adjusting the composition ratios of the resins, as well as a tolulene soak after printing to remove unreacted polymer material. Thermomechanical optimization of the internal cooling structure indicated that a high density pin fin array would enable an 80% increase in overall cooling effectiveness relative to a baseline geometry, which was later verified during experimental testing in a high speed linear cascade. Ceramic vanes were tested at Mach numbers of up to 0.9 which is relevant to modern gas turbines. High temperature capability of the ceramic vanes was not tested in this work.

36 MATERIALS SCIENCE↗

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗

Progress in demonstrating the performance of Engineered Barriers for the disposal of HLW and SNF: lab studies and demonstration experiments - 20293

Disposal of high-level radioactive waste (HLW) and spent nuclear fuels (SNF) in a geological disposal facility requires a fundamental understanding of the degradation processes of materials used in its engineered barrier system (EBS) over very long timescales. Beyond the wasteform itself (i.e. the borosilicate glass for HLW or the fuel matrix and cladding for SNF), materials often employed in a disposal concept include metallic containers (typically copper and/or carbon steel) and clay-based buffer materials (typically bentonite). In this paper we explore key developments on the long-term evolution of materials employed for the immobilisation, isolation and containment of HLW and SNF in a geological disposal facility, including nuclear glasses, candidate container materials and clay buffers. Our discussion is based on the latest findings from both experimental studies and in-situ demonstration experiments. We present relevant findings from the long-term evolution of HLW glasses (UK composition), metallic materials for the containment system (envisaged in Switzerland, Sweden, Canada and other countries), and bentonite clays (envisaged in many national disposal programmes). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

ROM-Based Surrogate Systems Modeling of EBR-II

We report the System Analysis Module (SAM), developed and maintained by Argonne National Laboratory, is designed to provide whole-plant transient safety analysis capabilities for a number of advanced non-light water reactors, including sodium-cooled fast reactor (SFR), lead-cooled fast reactor (LFR), and molten salt reactor (MSR)/fluoride-salt-cooled high-temperature reactor (FHR) designs. SAM is primarily constructed as a systems-level analysis tool, with the potential to incorporate reduced order models from three-dimensional computational fluid dynamics (CFD) simulations to improve characterization of complex, multidimensional physics. It is recognized that the computational expense associated with CFD can be intractable for various engineering analyses, such as uncertainty quantification, inference, and design optimization. This paper explores the reducibility of a SAM model using recent advances in randomized linear algebra techniques, which attempt to find recurring patterns in the various realizations generated by a model after randomly perturbing all its input parameters. The reduction is described in terms of fewer degrees of freedom (DOFs), referred to as the active DOFs, for the model variables such as input model parameters and model responses. The results indicate that there is significant room for additional reduction that may be leveraged for additional computational gains when employing SAM for engineering-intensive analyses that require repeated model executions. Different from physics-based reduction approaches, the proposed approach allows one to estimate upper bounds on the reduction errors, which are rigorously developed in this work. Finally, different methods for surrogate model construction, such as regression and neural network-based training, are employed to correlate the input and output active DOFs, which are related back to the original variables using matrix-based linear transformations.

42 ENGINEERING↗

Two–Photon Printing of Shape–Memory Microstructures and Metasurfaces via Radical–Mediated Thiol–Vinyl Hydrothiolation

Shape-memory resists capable of high-resolution curing into arbitrarily designed structures are increasingly demanded for soft robotics, optical sensors, microscale manufacturing, and biomedicine. Amorphous, shape-memory thiol-vinyl networks were printed using two-photon polymerization (2PP) curing of a simple resin formulated with commercially available reagents. The ability to print high-resolution feature sizes down to 200 nm is attributed to the use of radicalmediated, thiol-vinyl step-growth polymerization that quickly crosslinks the resin, limiting diffusive transport. The thermomechanical behavior of the 2PP-cured material analyzed in compression, tension and three-point bending is similar to the behavior of the UV-polymerized samples. To demonstrate the ability to design, field, and test 4D responsive microstructures, an array of nine springs with coil diameters of 330 μm was printed. Following compressive shapefixing, printed arrays can release 11 μJ of stored elastic strain energy when reheated. Further, a new concept of dichroic-memory of a metamaterial device is demonstrated by printing a twisted woodpile structure with circular dichroism as characterized by Mueller Matrix ellipsometry. Furthermore, our results demonstrate how combining high-resolution 2PP curing with stimuli-responsive molecular architectures can further the engineering of responsive microstructures and metamaterials.

36 MATERIALS SCIENCE↗

Isolating the Electrocatalytic Activity of a Confined NiFe Motif within Zirconium Phosphate

Unique classes of active-site motifs are needed for improved electrocatalysis. Herein, the activity of a new catalyst motif is engineered and isolated for the oxygen evolution reaction (OER) created by nickel–iron transition metal electrocatalysts confined within a layered zirconium phosphate matrix. It is found that with optimal intercalation, confined NiFe catalysts have an order of magnitude improved mass activity compared to more conventional surface-adsorbed systems in 0.1 m KOH. Interestingly, the confined environments within the layered structure also stabilize Fe-rich compositions (90%) with exceptional mass activity compared to known Fe-rich OER catalysts. Through controls and by grafting inert molecules to the outer surface, it is evidenced that the intercalated Ni/Fe species stay within the interlayer during catalysis and serve as the active site. After determining a possible structure (wycherproofite), density functional theory is shown to correlate with the observed experimental compositional trends. It is further demonstrated that the improved activity of this motif is correlated to the Fe and water content/composition within the confined space. This work highlights the catalytic enhancement possibilities available through zirconium phosphate and isolates the activity from the intercalated species versus surface/edge ones, thus opening new avenues to develop and understand catalysts within unique nanoscale chemical environments.

36 MATERIALS SCIENCE↗

High-performance strategies for the recent MRSF-TDDFT in GAMESS

Multiple ERI (Electron Repulsion Integral) tensor contractions (METC) with several matrices are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather than ERI computations, can be the major bottleneck, as its computational demands are proportional to the multiplicatively combined contributions of the number of excited states and the kernel pre-factors. Here, this paper presents several high-performance strategies for METC. Optimal approaches involve either the data layout reformations of interim density and Fock matrices, the introduction of intermediate ERI quartet buffer, and loop-reordering optimization for a higher cache hit rate. The combined strategies remarkably improve the performance of the MRSF (mixed reference spin flip)-TDDFT (time-dependent density functional theory) by nearly 300%. The results of this study are not limited to the MRSF-TDDFT method and can be applied to other METC scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GPU Accelerated Sparse Cholesky Factorization

The solution of sparse symmetric positive definite linear systems is an important computational kernel in large-scale scientific and engineering modeling and simulation. We will solve the linear systems using a direct method, in which a Cholesky factorization of the coefficient matrix is performed using a right-looking approach and the resulting triangular factors are used to compute the solution. Sparse Cholesky factorization is compute intensive. In this work we investigate techniques for reducing the factorization time in sparse Cholesky factorization by offloading some of the dense matrix operations on a GPU. We will describe the techniques we have considered. We achieved up to 4x speedup compared to the CPU-only version.

Karsavuran, M Ozan↗

Distributed strain sensing using Bi-metallic coated fiber optic sensors embedded in stainless steel

Silica fiber optic sensors are resistant to corrosive environments and high temperatures, making them attractive candidates for harsh conditions found in nuclear and aerospace industries. Moreover, fibers can be deployed remotely for continuous measuring of spatially distributed temperatures and strains. Here, this study investigated embedding a Ni/Cu bi-metallic coated fiber in a stainless-steel 316 (SS316) matrix using laser powder bed fusion towards functionalizing metal components for site-specific health monitoring. The embedded fiber was continuously interrogated during controlled heating to 1000°C. The measured fiber strains were similar to the expected differential thermal strains between the fiber and the SS316 matrix, until divergent behavior was observed at temperatures >500°C. No debonding at the matrix–coating–fiber interfaces was observed during microscopy, but significant interactions between the coatings and matrix resulted in diffusion-driven chemistry variations and Kirkendall void formation. Applying the strain-lag theory revealed plastic behavior in the Ni coating at temperatures >500°C, limiting the strain transfer to the fiber at higher temperatures. It was estimated that the elastic modulus in the Ni coating had decreased from ~200 GPa at room temperature to below 40 GPa, starting at 600°C. The low elastic modulus above 600°C is within the margin of what the tangent modulus would be in the case of bilinear isotropic hardening. Regardless of the divergent strain transfer at higher temperatures, the fiber was exposed to the equivalent of 1.9 % engineering strain at 1000°C, but measured only a 0.7 % engineering strain due to the poor strain transfer. Although compensating for the plastic behavior of Ni proved challenging, the bonding of a brittle silica fiber to a metal matrix surviving to 1000°C invites potential iterations on coating material for future application. For example, the embedded fiber is sufficient for acoustic energy transfer, realizing high temperature distributed acoustic sensing.

36 MATERIALS SCIENCE↗

Nanoparticle-Surfactant Stabilized Strong Foam for Enhanced Oil Recovery in High-Salinity Fractured Carbonate Reservoirs

Summary Foam flooding can minimize bypassing in gasfloods in fractured reservoirs. Finding a foam formulation effective in high-salinity brine is challenging, especially with divalent cations, e.g., American Petroleum Institute (API) brine (8% NaCl with 2% CaCl2). When formulating with nanoparticles, the colloidal dispersion stability is difficult due to the dramatic reduction in zeta potential and the Debye length at high salinity. The aim of this work was to develop a strong foam in API brine at the ambient temperature, using a nonionic surfactant and ethyl cellulose nanoparticles (ECNP), for gasflooding in fractured carbonate reservoirs. ECNPs was synthesized and dispersed in API brine using a nonionic surfactant (also denoted as SF). SF and SF/ECNP foams were generated, and their stability was studied at atmospheric pressure and 950 psi. Foam mobility was measured in a sandpack at high pressure. Foam flood experiments were conducted in oil-saturated fractured carbonate cores. The nonionic surfactant proved to be a good dispersion agent for ECNP in API brine. The SF/ECNP mixture stabilized foam in API brine, even in the presence of oil. Injecting a partially miscible gas (below its minimum miscibility pressure) as an SF foam into a fractured core more than doubles the oil recovery over injection of the gas alone. The injection of the strong foam (SF/ECNP) further improves the oil recovery over that of the SF foam, indicating the synergy between ECNP and surfactant. ECNP accumulates in the foam lamella and induces larger pressure gradients in the fracture to divert more gas into the matrix for oil displacement.

Engineering↗

Designing a Zn–Ag Catalyst Matrix and Electrolyzer System for CO 2 Conversion to CO and Beyond

CO 2 emissions can be transformed into high-added-value commodities through CO 2 electrocatalysis; however, efficient low-cost electrocatalysts are needed for global scale-up. Inspired by other emerging technologies, the authors report the development of a gas diffusion electrode containing highly dispersed Ag sites in a low-cost Zn matrix. Here, this catalyst shows unprecedented Ag mass activity for CO production: –614 mA cm –2 at 0.17 mg of Ag. Subsequent electrolyte engineering demonstrates that halide anions can further improve stability and activity of the Zn–Ag catalyst, outperforming pure Ag and Au. Membrane electrode assemblies are constructed and coupled to a microbial process that converts the CO to acetate and ethanol. Combined, these concepts present pathways to design catalysts and systems for CO 2 conversion toward sought-after products.

36 MATERIALS SCIENCE↗

Generalized symmetries of nonsupersymmetric orbifolds

We determine generalized symmetries for 4D theories engineered via type II strings on nonsupersymmetric orbifold backgrounds ℝ 3,1 × ℝ 6 /Γ. Probe branes detect generalized symmetries via the adjacency matrix for fermionic degrees of freedom in an associated quiver gauge theory. In situations where the tachyons are sequestered away from the boundary 𝑆 5 /Γ, this exactly matches the result extracted from singular homology. In situations with an unsequestered tachyon which stretches out to the boundary, the presence of tachyonic pulses partitions up the space into several distinct sectors, and the net contribution again matches with the answer expected via quiver methods. For IIA backgrounds, the presence of a localized closed string tachyon leads to transitions in the spectrum of states, generalized symmetries, higher-group symmetries, as well as the level matrix of the associated symmetry topological field theory (SymTFT). For IIB backgrounds with a stack of spacetime filling probe D3-branes, the onset of a radiatively generated potential leads to similar considerations involving scale dependent transitions in the symmetries of the theory, including structures such as duality defects/interfaces.

compactification↗

Parallel Implicit Hydrodynamics for High Explosive Burn Calculations

High explosives in hostile environments will require calculational capabilities that model processes, which evolve on timescales from minutes to nanoseconds. Eventually the HE will begin to move metal. To handle this temporal evolution an implicit hydrodynamics coupled to the chemical release of the HE energy is required. In addition, the use of chemical kinetics to model the transition from, the initially, slow heating of a confined high explosive through to deflagration and on to detonation requires many computational zones to model high explosive engineering systems. This requirement means that a fully parallel implicit hydrodynamics is essential. In this paper we present the calculation of a nonlinear matrix equation for the advanced particle pressure that has been made parallel and implemented in our AMR code, BABBO. This new parallel implicit hydrodynamics has been applied to a cookoff problem, as well as, one and two dimensional shock problems. Results are presented and discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Carbon nanotube (CNT) reinforced 316L stainless steel composites made by laser powder bed fusion: Microstructure and wear response

Carbon nanotube (CNT) reinforced 316L stainless steel (SS) composites were fabricated by laser powder bed fusion (LPBF) additive manufacturing (AM). This study focuses on microstructure evolution, hardness, and wear behavior. The wear behavior for AM 316L SS and 1 wt% CNT/316L SS was studied by a dry sliding test under normal loads of 10, 15, and 25 N. The addition of CNT to 316L SS led to the change of solidification mode from cellular/columnar to dendritic growth, producing grain refinement. Nanoscale dendrites were observed. Although TEM characterization confirmed the existence of CNT in cell interior, most CNT were damaged, resulting in carbon material segregation along cellular/dendritic boundaries. The wear rate was found dramatically decreased due to the improved hardness. Compared to the adhesive and abrasive wear in AM 316L SS, the wear mechanism of CNT/316L composite was adhesion and oxidative wear. Furthermore, enhanced cellular/dendritic boundary strengthening by carbon segregation was the main strengthening mechanism of CNT/316L composite.

36 MATERIALS SCIENCE↗