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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays

Molecular initiating events (MIEs) are key events in adverse outcome pathways (AOPs) that link molecular chemistry to target biology. As they are based in chemistry, these interactions are excellent targets for computational chemistry approaches to in silico modelling. In this work, we aim to link ligand chemical structure to MIEs for androgen receptor (AR) and glucocorticoid receptor (GR) binding using ToxCast data. This has been done using an automated computational algorithm to perform maximal common substructure searches on chemical binders for each target from the ToxCast dataset. The models developed show a high level of accuracy, correctly assigning 87.20% of AR binders and 96.81% of GR binders in a 25% test set using holdout cross-validation. The 2D structural alerts developed can be used as in silico models to predict these MIEs, and as guidance for in vitro ToxCast assays to confirm hits. These models can target such experimental work, reducing the number of assays to be performed to gain required toxicological insight. Development of these models has also allowed some structural alerts to be identified as predictors for agonist or antagonist behavior at the receptor target. This work represents a first step in using computational methods to guide and target experimental approaches.

Allen, Timothy H.↗
DOE OSTI2022

Corrosion evaluation of metal foams in eutectic molten salts for high temperature latent heat energy storage application

High-temperature Thermal Energy Storage (TES) has drawn great attention as a technology that can increase the role and profitability of micro nuclear reactors in the decentralized clean energy market. Various research needs have been proposed by Idaho National Laboratory (INL) in "the Integrated Energy Systems: 2020 Roadmap" with the goal of utilizing the high temperature of 550 degrees or more generated in the 4th generation reactor to industrial purposes from the standpoint of integrated energy systems [1]. With the recent development of the 4th generation nuclear power plant, including micro nuclear reactor, there is a great deal of interest in researching how to efficiently couple a heat source to an industrial process through thermal processing. Texas A&M University (TAMU) and INL are currently collaborating to develop a novel latent heat storage design called HITB (Heat pipe-Integrated Thermal Battery). As part of the small-scale experimental demonstration research for HITB, a study for storage medium selection was conducted at TAMU. Eutectic salts have attracted interest as high-temperature heat storage medium for HITB. Especially, chloride molten salts and fluoride molten salts are considered promising candidates due to their high melting temperature, thermal stability, and high latent heat of fusion. Since eutectic salts have poor thermal conductivity in general, it is critical to distribute materials with high thermal conductivity evenly to facilitate the charging and discharging of heat. In this study, metal foam was considered in the HITB system to overcome the poor heat transfer characteristics of eutectic salts. In order to improve heat transfer, it is necessary to study materials with high thermal conductivity, corrosion resistant to molten salts, such as fins, extended surfaces, particles, microcapsulation, or foam structure. Porous structure of copper or aluminum can increase heat transfer area, form a thermal transfer network, and increase the effective thermal conductivity of thermal storage medium [2]. Since the melting temperature is required to be at least 450? in the current HITB design, various eutectic salts are being considered. FLiNaK and FLiBe, which are famous for fluoride salts, are good candidates, but due to the sharp rise in the price of LiF recently, they are excluded for economic reasons to be applied to large-capacity thermal energy storage. On the other hand, chloride salts are very cheap and easy to obtain, have a high melting temperature, and have a high latent heat of fusion, so they are recently in the spotlight as a phase change material. However, because of the hygroscopic nature of chloride salts, HCl gas due to impurity is easy to be released and is particularly vulnerable to corrosion. Chloride eutectic salts have been tested and suggested for metal alloys that are particularly resistant to corrosion, such as SS304, SS316, Hastelloy, Inconel 625, Incoloy 800H, which has low thermal conductivity, and is very expensive [3-6]. Porous materials with high thermal conductivity such as copper and aluminum have been tested for stability in fluids such as paraffin or water as metal foam or metal fin structures, but high temperature corrosion tests were not performed on various eutectic salts yet. Therefore, this study investigated the high temperature corrosion characteristics of metal alloys, such as C10100 foam, C10100 plate, 6101 alloy foam, and SS316 plate, while immersed in the candidate eutectic salts. A total of 20 tests for SS316 coupons and 10 tests for C10100 coupons were performed to ensure the repeatability of the present measurements. Since it is difficult to completely remove the salt inside metal foam due to the complex inner structure of the metal foam, only the surface condition was observed with a microscopy and scanning electron microscopy (SEM) image, except for measuring the corrosion rate and average mass loss.

25 ENERGY STORAGE↗
DOE OSTI2020

Population genomics and history of speciation reveal fishery management gaps in two related redfish species ( Sebastes mentella and Sebastes fasciatus )

Abstract Understanding the processes shaping population structure and reproductive isolation of marine organisms can improve their management and conservation. Using genomic markers combined with estimation of individual ancestries, assignment tests, spatial ecology, and demographic modeling, we (i) characterized the contemporary population structure, (ii) assessed the influence of space, fishing depth, and sampling years on contemporary distribution, and (iii) reconstructed the speciation history of two cryptic redfish species, Sebastes mentella and S. fasciatus . We genotyped 860 individuals in the Northwest Atlantic Ocean using 24,603 filtered single nucleotide polymorphisms (SNPs). Our results confirmed the clear genetic distinctiveness of the two species and identified three ecotypes within S. mentella and five populations in S. fasciatus . Multivariate analyses highlighted the influence of spatial distribution and depth on the overall genomic variation, while demographic modeling revealed that secondary contact models best explained inter‐ and intragenomic divergence. These species, ecotypes, and populations can be considered as a rare and wide continuum of genomic divergence in the marine environment. This acquired knowledge pertaining to the evolutionary processes driving population divergence and reproductive isolation will help optimizing the assessment of demographic units and possibly to refine fishery management units.

Benestan, Laura M.↗
DOE OSTI2021

A Comparison of Emerging Nonfluoropolymer-Based Coextruded PV Backsheets to Industry-Benchmark Technologies

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, coextruded polyolefin (PO) backsheets show promise as an improved alternative. In this work, minimodule and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material's degradation modes and the backsheets' field reliability. In addition to the artificial aging, the natural weathering methods used in this article are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this article is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; Fourier-transform infrared-chemical structure; X-ray-polymer structure; and differential scanning calorimetry-crystalline content. After 4000 h of aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics).

14 SOLAR ENERGY↗
DOE OSTI2021

Preliminary Procedures and Acceptance Criteria for in-situ Structural Materials Surveillance for MSR

This report describes the initial development of the technical basis for a materials surveillance technology that, when fully developed and validated, can be used by stakeholders to develop and implement a materials surveillance program to manage materials degradation during reactor operations. The procedures described in this report aim to bound the detrimental effects of the reactor environment on the creep-fatigue life of the reactor components through materials surveillance. Specifically, the report describes procedures for selecting critical locations within the reactor components for surrogate materials surveillance and the sizing and placements of passively-actuated materials surveillance test articles under development by the US Department of Energy, Advanced Reactor Technologies Program. These test articles apply cyclic thermomechanical load to a surrogate sample of the component structural material passively through thermal expansion mismatch within the articles, without requiring any penetrations in the reactor coolant boundary. The procedures can be used to size materials surveillance test articles so that they will fail before the corresponding structural component. These articles would be exposed to the component operating environment, located to experience a bounding radiation fluence and representative coolant exposure. They can be monitored during reactor operations to ensure that they have not failed under the combination of creep-fatigue damage and environmental degradation. The report describes the key technical decisions and the corresponding rational for using these procedures to provide advanced warning of any impending material failure. An appendix describes the technical basis and the procedure for sizing a family of passively-actuated test articles. Finally, the report describes future work needed to complete the technical basis underlying this materials surveillance technology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Reflected shock-initiated ignition probed via simultaneous lateral and endwall high-speed imaging with a transparent, cylindrical test-section

A TRAnsparent cylindrical (TRAC) shock tube test section has been developed to explore the ignition structure behind reflected shockwaves via simultaneous lateral and endwall high-speed imaging using three fuel/oxidizer mixtures: 0.1% n-C 7 H 16 /1.10% O 2 /4.14% N 2 /94.66% Ar, 0.1% iC 8 H 18 /1.25% O 2 /4.69% N 2 /93.96% Ar, and 5% CH 4 /10% O 2 /85% CO 2 . During mild ignition, the first exothermic centers were located outside of the observable test section. It is shown that with increasing temperature the far-wall ignition events move closer to the endwall, until a strong ignition is achieved. The temperature gradients that promote mild ignition were quantified and were found to have a slight dependence on fuel with the RMS temperature gradients being 0.80% for n-heptane and 1.07% for isooctane. The impact of temperature gradients on metrics used to improve kinetic models, such as species time histories, is noteworthy. From this temperature gradient, an experimental correlation is provided to estimate the transition temperature from mild to strong ignition for a mixture. The effect of diagnostic location in non-homogeneous reactions is quantified in reference to ignition delay. In conclusion, the unique and insightful perspective on the ignition process under heavy shock bifurcation is also discussed.

02 PETROLEUM↗
DOE OSTI2022

Characterizing Flow Instabilities During Transient Events in the Turbine Rim Seal Cavity

Abstract Gas turbine engine design requires considerations not only for long-term steady operation but also for critical transient events. Aircraft engines undergo significant stress during takeoff and landing, while power generation turbines must be flexible for hot restarts as renewable energy sources come online and offline. During these transient cycles, engines sustain wear and degradation that can lead to a reduction in the lifespan of their components and more frequent, costly maintenance. Cooling flows are often used to mitigate these effects, but can lead to complex and problematic flow interactions. This study uses high-frequency response pressure probes and heat flux gauges in the rim seal cavity of a one-stage research turbine to characterize the properties of large-scale flow structures during transient operation. A continuous-duration turbine testing facility provides the ability to assess the importance of these transients by first reaching steady-state operation before imposing transient behaviors. Although previous studies have conducted similar measurements for steady purge flows and wheel speeds, varying these parameters to simulate transient effects revealed several unique phenomena not identifiable with discrete steady measurements. The measurement approach connects the varied transient parameter to the behavior of the flow structures to enable a better understanding of the type of instability observed and the root cause of its formation. In particular, a relationship between instability cell formation and rim sealing effectiveness was identified using experimental data and was supported through computational simulations.

Engineering↗
DOE OSTI2019

Exploring novel deformation mechanisms in aluminum–copper alloys using in situ 4D nanomechanical testing

Even after nearly a century of extensive use of aluminum alloys in structural applications, our understanding of such precipitation-strengthened materials is far from complete. With the advent of next generation advanced characterization techniques, our ability to probe materials in unique ways and at different length scales has established a new paradigm for devising new pathways to alloy design by engineering materials and tailoring specific properties at the nanoscale. Here, we perform in situ nanomechanical testing in conjunction with synchrotron -based hard X-ray nanotomography to capture initiation and evolution of damage in 3D in Al-Cu alloys. Precipitates in these alloys are seen to exhibit unprecedented localized deformation in compression, which is attributed to novel observations of kinking in these brittle second-phase particles, accompanied with the generation of a fine polycrystalline texture in the adjacent matrix. We observe a size-dependent transition in precipitate deformation behavior that has been thoroughly investigated using a comprehensive correlative approach.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗
DOE OSTI2020

Conditional Generative Adversarial Networks for Solving Heat Transfer Problems

Generative Adversarial Networks (GANs) have been used as a deep learning approach to solving physics and engineering problems. Using deep learning for these problems is attractive in that reasonably accurate models can be inferred from only raw data, eliminating the need to define the exact physical equations governing a problem. We expand on previous work using GANs to generate steady-state solutions to the two-dimensional heat equation. Using a basic conditional GAN (cGAN), we generate accurate solutions for rectangular domains conditioned on four edge boundary conditions (MAE < 0.5%). For finding steady-state solutions over arbitrary two-dimensional domains (not constrained to rectangles), we use a cGAN designed for image-to-image translation. We train this GAN on various types of geometric domains (circles, squares, triangles, shapes with one circular or rectangular hole), achieving accurate results on test data made up of geometries similar to those in training (MAE < 1%). For both of these GANs, we experiment with different loss function terms, showing that a term using the gradients of solution images significantly improves the basic cGAN but not the image-to-image GAN. Lastly, we show that the image-to-image GAN performs poorly when applied to two-dimensional geometries that vary in structure from training data (MAE < 8% for shapes with multiple holes or different shaped holes). This demonstrates the cGAN's lack of generalizability. While the cGAN is an accurate and computationally efficient method when trained and tested on similarly structured data, it is a much less reliable method when applied to data that is slightly different in structure from the training data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Prediction of chlorine and fluorine crystal structures at high pressure using symmetry driven structure search with geometric constraints

The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which have made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here, we use ab initio methods to search for stable crystal structures of both elements at megabar pressures. We demonstrate how symmetry and geometric constraints can be combined to efficiently generate crystal structures that are composed of diatomic molecules. Furthermore, our algorithm extends the symmetry driven structure search method by adding constraints for the bond length and the number of atoms in a molecule while still maintaining generality. As a method of validation, we have tested our approach for dense hydrogen and reproduced the known molecular structures of Cmca-12 and Cmca-4. We apply our algorithm to study chlorine and fluorine in the pressure range of 10 GPa–4000 GPa while considering crystal structures with up to 40 atoms per unit cell. We predict chlorine to follow the same series of phase transformations as elemental iodine from Cmca to Immm to Fm3¯m, but at substantially higher pressures. We predict fluorine to transition from a C2/c to Cmca structure at 70 GPa, to a novel orthorhombic and metallic structure with P42/mmc symmetry at 2500 GPa, and finally to its cubic analog form with Pm3¯n symmetry at 3000 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Heterogeneous Machine Learning on High Performance Computing for End to End Driving of Autonomous Vehicles

Current artificial intelligence techniques for end to end driving of autonomous vehicles typically rely on a single form of learning or training processes along with a corresponding dataset or simulation environment. Relatively speaking, success has been shown for a variety of learning modalities in which it can be shown that the machine can successfully “drive” a vehicle. However, the realm of real-world driving extends significantly beyond the realm of limited test environments for machine training. This creates an enormous gap in capability between these two realms. With their superior neural network structures and learning capabilities, humans can be easily trained within a short period of time to proceed from limited test environments to real world driving. For machines though, this gap is guarded by at least two challenges: 1) machine learning techniques remain brittle and unable to generalize to a wide range of scenarios, and 2) effective training data that enhances generalization and generates the desired driving behavior. Further, each challenge can be computationally intensive on its own thereby exasperating the gap. Moreover, is has not yet been shown that a single form of learning or training is capable of addressing a large range of scenarios. As a result, solving the first challenge does not inherently solve the second and vice versa. The work described here discusses an approach to address the first challenge that would also provide a foundation for solving the second. Our approach utilizes a combination of conditional imitation learning with a static dataset, reinforcement learning with a simulation environment, and high-performance computing to train a neural network. As a result, this reduces the “time to solution” from to the existing techniques for autonomous driving and provides an extensible framework to address the second key challenge.

autonomous vehicles↗
DOE OSTI2019

Crush Strengths of Stainless Steel Honeycomb for Packaging

Honeycomb structures are used as energy absorbers to dissipate kinetic energy. Their low density to high axial strength and inexpensive cost make them ideal for the energy absorption application. Mechanical properties of lightweight materials are well known compared to more dense materials like stainless steel. Determines the viability of using 304 Stainless Steel honeycomb in future SRNL radioactive material packages. Using a combination of the material properties and testing procedures both static and dynamic crush strength of stainless steel honeycomb will be determined. Both static and dynamic crush strengths of stainless steel honeycomb need to be quantified because strain rate plays a role in the material strength. The stainless steel honeycomb being tested will be cut into sections of about 2.0 inches in width, 2.3 inches in length and 2.5 inches in height. The cell size of the material is 0.25 in and the ribbon thickness 0.003 in. The material has a yield strength of 48 ksi and an ultimate strength of 103.2 ksi, with an elastic modulus of 29,300 ksi. Compression testing to determine the static crush strength will use an Instron compression test machine. This Instron machine uses a 20 ksi capacity load cell, while recording data at varying low strain rates. Dynamic impact testing will involve dropping a 43.8 lb impactor from a height around 5 feet onto the stainless steel honeycomb. The honeycomb structure will be on a rigid surface and the impactor will be dropped via a quick release hook. Dynamic crush strength is determined from the weight of the impactor, height of the drop and difference in height of the honeycomb after the drop.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Scaling-Up of Nano-Architected Microstructures: A Mechanical Assessment

Nano– and micro–architected materials generated by ultra–high–resolution 3D printing techniques, such as two–photon polymerization direct laser writing (TPP–DLW) or projection micro–stereolithography (PμSL), have garnered great interest due to their ability to achieve exceptional combinations of material properties. The scalability of these materials, however, remains a crucial challenge as larger high–resolution samples require stitching smaller blocks of the structure of interest together. Herein, scaling techniques and testing methodologies to investigate the effect of stitching on the integrity and mechanical behavior of TPP–DLW parts under tensile load are explored. Specifically, stitched log–pile I–beam specimens with relative densities of 21.5% and 54.7% are tested herein. The micro–tensile tests reveal that the higher–density log–pile samples exhibit brittle behavior with fracture loads at least four times higher than those of lower–density samples. The location of sample failure depends on the type of stitch introduced in the sample, as well as on the relative sample density. Altogether, this study highlights the importance of stitching techniques and relative density for the design of nano– and micro–architected materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An Interconnected Channel-Like Framework as Host for Lithium Metal Composite Anodes

Lithium (Li) metal anodes have long been counted on to meet the increasing demand for high energy, high–power rechargeable battery systems but they have been plagued by uncontrollable plating, unstable solid electrolyte interphase (SEI) formation, and the resulting low Coulombic efficiency. These problems are even aggravated under commercial levels of current density and areal capacity testing conditions. In this work, the channel–like structure of a carbonized eggplant (EP) as a stable “host” for Li metal melt infusion, is utilized. With further interphase modification of lithium fluoride (LiF), the as–formed EP–LiF composite anode maintains ≈90% Li metal theoretical capacity and can successfully suppress dendrite growth and volume fluctuation during cycling. EP–LiF offers much improved symmetric cell and full–cell cycling performance with lower and more stable overpotential under various areal capacity and elevated rate capability. Furthermore, carbonized EP serves as a light–weight high–performance current collector, achieving an average Coulombic efficiency ≈99.1% in ether–based electrolytes with 2.2 mAh cm –2 cycling areal capacity. Furthermore, the natural structure of carbonized EP will inspire further artificial designs of electrode frameworks for both Li anode and sulfur cathodes, enabling promising candidates for next–generation high–energy density batteries.

25 ENERGY STORAGE↗
DOE OSTI2019

Singleton portals to the twin sector

The mirror twin Higgs framework allows for a natural Higgs mass while being consistent with collider bounds on colored symmetry partners to standard model quarks. This mechanism relies crucially on a discrete symmetry which relates each standard model field to a mirror partner. These partners are charged under gauge groups identical to, but distinct from, those in the standard model. The minimal twin Higgs scenario provides only one low-energy connection between the visible and twin sectors, the light Higgs boson. We present a new class of portals connecting the two sectors, using fields that have no twin partner under the discrete symmetry. Scalar, fermion, and vector states may provide such singleton portals, each with unique features and experimental signatures. The vector portal, in particular, provides a variety of renormalizable interactions relevant for the LHC. We provide concrete constructions of these portals and determine their phenomenology and opportunities to probe the twin sector at the LHC. We also sketch a scenario in which the structure of the twin sector itself can be tested.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Wavelet-based algorithm for correction of beam-steering artefacts in turbulent flow imaging at elevated pressures

Beam steering by index-of-refraction gradients poses a significant challenge for laser-based imaging measurements in turbulent reacting and non-reacting flows, particularly at elevated pressures. High fidelity imaging and quantitative data interpretation in turbulent flows can be considerably impeded by artefacts generated from beam steering. A wavelet-based filtering scheme has been developed to recover the underlying turbulent flow structures from imaging measurements containing severe beam-steering artefacts. This analysis technique is equally applicable to imaging measurements in reacting and non-reacting flows. It is demonstrated using mixture fraction measurements in a transient turbulent jet flow at 8 bar using Rayleigh scattering imaging at a repetition rate of 100 kHz. In this paper, the corrected images reveal the temporal evolution of flow structures with negligible residual beam-steering artefacts. Tests of the sensitivity of the wavelet-based filtering scheme to noise and spatial resolution indicate that it is a robust analytic tool for correcting severe beam-steering artefacts commonly encountered in laser-based imaging measurements at elevated pressures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Remanent Magnetic Flux Distribution in Superconducting-Ferromagnetic Layered Heterostructures

Stacks of superconducting tape, made of second-generation coated conductors, present an interesting alternative to bulk superconductors. The layered geometry allows incorporation of other functional, namely ferromagnetic, materials. The ferromagnetic material changes the field configuration within the superconductor and can be used to shape or divert the flux density from its interior. This can be used to optimise the remanent flux density after magnetisation. FEM simulations are employed to test the performance of a variety of superconductor/ferromagnet structures and explain the role of the ferromagnetic material in the composite structure. Cases where trapped field is much higher and lower than remanent magnetisation of the ferromagnetic material are considered, showing that performance can be enhanced or maintained by using ferromagnetic material while reducing the usage of costly superconducting tape.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗