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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Harnessing autocatalytic reactions in polymerization and depolymerization

Abstract Autocatalysis and its relevance to various polymeric systems are discussed by taking inspiration from biology. A number of research directions related to synthesis, characterization, and multi-scale modeling are discussed in order to harness autocatalytic reactions in a useful manner for different applications ranging from chemical upcycling of polymers (depolymerization and reconstruction after depolymerization), self-generating micelles and vesicles, and polymer membranes. Overall, a concerted effort involving in situ experiments, multi-scale modeling, and machine learning algorithms is proposed to understand the mechanisms of physical and chemical autocatalysis. It is argued that a control of the autocatalytic behavior in polymeric systems can revolutionize areas such as kinetic control of the self-assembly of polymeric materials, synthesis of self-healing and self-immolative polymers, as next generation of materials for a sustainable circular economy. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2020

Biofidelic Digital Head Model Software

Researchers at Los Alamos have extensive capabilities in biofidelic modeling, simulation and software development for predicting traumatic brain injury (TBI). Since injury-causing experiments cannot be performed on live humans, and head dummies are incapable of predicting brain deformations/strain, our approach uses magnetic resonance imaging (MRI) data for the brain combined with advanced computational methods and substructure constitutive properties to identify harmful accelerations that may develop diffused axonal injury in the brain. The goal is to develop this capability to analyze the effectiveness of personal protective equipment (PPE) such as, helmets and the advanced energy-absorbing materials used in PPE to mitigate brain injury. Los Alamos is seeking a collaborative partner (through a cooperative research and development agreement) to develop this capability toward a potential technology that will have commercial viability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Multi-physics Preconditioning for Thermally Activated Batteries

Thermal batteries, also known as molten-salt batteries, are single-use reserve power systems activated by pyrotechnic heat generation, which transitions the solid electrolyte into a molten state. The simulation of these batteries relies on multiphysics modeling to evaluate performance and behavior under various conditions. This paper presents advancements in scalable preconditioning strategies for the Thermally Activated Battery Simulator (TABS) tool, enabling efficient solutions to the coupled electrochemical systems that dominate computational costs in thermal battery simulations. We propose a hierarchical block Gauss-Seidel preconditioner implemented through the Teko package in Trilinos, which effectively addresses the challenges posed by tightly coupled physics, including charge transport, porous flow, and species diffusion. The preconditioner leverages scalable subblock solvers, including smoothed aggregation algebraic multigrid (SA-AMG) methods and domain-decomposition techniques, to achieve robust convergence and parallel scalability. Strong and weak scaling studies demonstrate the solver’s ability to handle problem sizes up to 51.3 million degrees of freedom on 2048 processors, achieving near sub-second setup and solve times for the end-to-end electrochemical solve. These advancements significantly improve the computational efficiency and turnaround time of thermal battery simulations, paving the way for higher-resolution models and enabling the transition from 2D axisymmetric to full 3D simulations.

25 ENERGY STORAGE↗
DOE OSTI2026

Cluster Dynamics Simulations of Intra-Granular Fission Gas Bubble Size and Pressure Evolution in UO 2

Fission gases such as xenon (Xe) play a critical role in determining the behavior and response of nuclear fuel. Given that Xe has little solubility in UO 2 , it accumulates and forms bubbles, which significantly impact fuel performance. Intra- and inter-granular bubble nucleation and growth can lead to fuel swelling, and once bubbles interconnect at grain boundaries, fission gas can be released into the plenum. At low temperatures, limited uranium vacancy mobility can restrict swelling, therefore causing the bubbles to become highly pressurized. Consequently, this can induce micro-cracking, promote fission gas release (increasing the likelihood of cladding failure), and even lead to fuel pulverization under accident conditions such as a loss of coolant accident. As bubble evolution is strongly influenced by local temperature and fission rate, markedly different behavior occurs across the radial profile of the fuel pellet. Capturing the mechanisms that underpin bubble evolution is therefore important to predict these behaviors in the fuel. Previous models describing important mechanisms informed by lower length scale simulations have been developed under the NEAMS program. These can describe the evolution of a single bubble type (i.e., single value for radius and pressure) at each position in the pellet, for instance using the Centipede cluster dynamic code. However, in reality, a full distribution in bubble sizes and pressures exists within the microstructure at a given position in the pellet. To address this the cluster dynamics code Xolotl, which can predict Xe and vacancy phase space (i.e., bubble distributions) for intra-granular bubbles, has been used before. Prior work benchmarked the Xolotl code against the Centipede cluster dynamics code to ensure compatibility and to verify that mobile defect properties are adequately transferred between the two codes, along with some physics improvements. In this work, we go further by introducing a physics-based set of improvements that will allow us to accurately predict bubble size distributions and internal bubble pressures under representative UO 2 irradiation conditions. The improvements include (i) coupling bubble-defect reaction energies to a virial equation of state (EOS), (ii) including a bubble surface tension contribution, (iii) incorporating radiation-induced re-solution of Xe and vacancies, (iv) enabling pressure-driven dislocation loop punching through an effective emission of interstitial clusters informed by interstitial loop energetics, (v) accounting for radiation induced athermal diffusion of Xe, and (vi) implementing a Booth-type grain boundary sink representation for all mobile defects and defect clusters. After these modifications, we observe good agreement of Xolotl fission gas bubble size and concentration predictions with legacy experimental measurements. Additionally, it allows the distribution of Xe bubble pressures and radius to also be predicted and compared to data produced through the Advanced Fuels Campaign (AFC) program. Here, we have done this by running simulations under conditions similar to the AFC post-irradiation examination (PIE) samples irradiated at North Anna 2 light water reactor (LWR). Our results shows excellent agreement with these experimental measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Design and Characterization of Highly Diffusive Turbine Vanes Suitable for Transonic Rotating Detonation Combustors

In rotating detonation engines the turbine inlet conditions may be transonic with unprecedented unsteady fluctuations. To ensure an acceptable engine performance, the turbine passages must be suited to these conditions. This article focuses on designing and characterizing highly diffusive turbine vanes to operate at any inlet Mach number up to Mach 1. First, the effect of pressure loss on the starting limit is presented. Afterward, a multi-objective optimization with steady RANS simulations, including the endwall and 3D vane design is performed. Compared to previous research, significant reductions in pressure loss and stator-induced rotor forcing are obtained, with an extended operating range and preserving high flow turning. Finally, the influence of the inlet boundary layer thickness on the vane performance is evaluated, inducing remarkable increases in pressure loss and downstream pressure distortion. Employing an optimization with a thicker inlet boundary layer, specific endwall design recommendations are found, providing a notable improvement in both objective functions.

Grasa, Sergio↗
DOE OSTI2025

Full event particle-level unfolding with variable-length latent variational diffusion

The measurements performed by particle physics experiments must account for the imperfect response of the detectors used to observe the interactions. One approach, unfolding, statistically adjusts the experimental data for detector effects. Recently, generative machine learning models have shown promise for performing unbinned unfolding in a high number of dimensions. However, all current generative approaches are limited to unfolding a fixed set of observables, making them unable to perform full-event unfolding in the variable dimensional environment of collider data. A novel modification to the variational latent diffusion model (VLD) approach to generative unfolding is presented, which allows for unfolding of high- and variable-dimensional feature spaces. The performance of this method is evaluated in the context of semi-leptonic t\bar{t} t t ‾ production at the Large Hadron Collider.

Shmakov, Alexander↗
DOE OSTI2025

Atwood effects on nonlocality of the scalar transport closure in Rayleigh-Taylor mixing

The importance of nonlocality is assessed in modeling mean scalar transport for turbulent Rayleigh-Taylor (RT) mixing at different Atwood numbers. Building on the two-dimensional incompressible work of Lavacot et al. [J. Fluid Mech. 985, A47 (2024)], the present work extends the macroscopic forcing method to variable density problems in three-dimensional space to measure moments of the generalized eddy diffusivity kernel in RT mixing for increasing Atwood numbers (𝐴 = 0.05, 0.3, 0.5, 0.8). It is found that as 𝐴 increases, (1) the eddy diffusivity moments become asymmetric and (2) the higher-order eddy diffusivity moments become larger relative to the leading-order diffusivity, indicating that nonlocality becomes more important at higher 𝐴. There is a particularly strong temporal nonlocality at higher 𝐴, suggesting stronger history effects. In conclusion, the implications of these findings for closure modeling for finite-Atwood RT are discussed.

general physics↗
DOE OSTI2025

Factors Controlling Electrochemistry-Induced Deposition of a Zeolitic Imidazolate Framework-8 Film on Underlying Substrates

This paper discusses factors controlling electrochemistry-induced deposition of a zeolitic imidazolate framework-8 (ZIF-8) film on a planar substrate that is placed under an electrode. This method, which was recently demonstrated by us [T. Ito, et al. Cryst. Growth Des., 23, 6369 (2023)], provides a simple means to form a ZIF-8 film having lateral dimensions replicating those of a working electrode on an underlying substrate. We reported the effects of applied cathodic potential, electrode–substrate distance, and deposition time on the film formation, and proposed a mechanism involving cathodic base generation at a working electrode that promoted ligand deprotonation to form intermediate species, followed by their diffusion toward an underlying substrate. Here, we discuss details on the deposition mechanism by investigating the influences of other factors on the film deposition. We have investigated the effects of precursor concentration on film formation, and clarified that O 2 is a probase, rather than H 2 O. We have also shown the influences of substrate surface properties controlled by self-assembled monolayers on film thickness and morphology. Most notably, we successfully demonstrated the formation of microscale ZIF-8 films using an ultramicroelectrode, revealing the applicability of the electrochemistry-induced method for micropatterned film deposition on an underlying substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study

Fuel-cladding chemical interaction poses significant challenges in nuclear reactors, where fission products generated from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of lanthanide fission products, Lanthanum (La), Cerium (Ce), Praseodymium (Pr), and Neodymium (Nd), within body-centered cubic (bcc) Fe cladding using the density functional theory, nudged elastic band method, and self-consistent mean field theory. Our results reveal significant vacancy binding energies, particularly with the 1st and 2nd nearest neighbors, which diminish beyond the 5th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The nudged elastic band calculations indicate significant high barriers for the dissociation of 1st nearest neighbor vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products were derived in an Arrhenius form, with a magnetic correction that accounts for the high-temperature paramagnetic state. The significant trapping effect of vacancies caused by a very dilute concentration of fission products reduces vacancy mobility, potentially leading to modifications in point defect supersaturation, void nucleation, and swelling under irradiation. These represent critical challenges for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. Furthermore, this study provides essential insights for understanding fission product transport in cladding materials and informs future design strategies to mitigate fuel-cladding chemical interaction, ultimately enhancing nuclear reactor safety and performance.

Diffusion↗
DOE OSTI2021

Effect of slip on vortex shedding from a circular cylinder in a gas flow

Most studies of vortex shedding from a circular cylinder in a gas flow have explicitly or implicitly assumed that the no-slip condition applies on the cylinder surface. To investigate the effect of slip, vortex shedding is simulated using molecular gas dynamics (the direct simulation Monte Carlo method) and computational fluid dynamics (the incompressible Navier-Stokes equations with a slip boundary condition). A Reynolds number of 100, a Mach number of 0.3, and a corresponding Knudsen number of 0.0048 are examined. For these conditions, compressibility effects are small, and periodic laminar vortex shedding is obtained. Slip on the cylinder is varied using combinations of diffuse and specular molecular reflections with accommodation coefficients from zero (maximum slip) to unity (minimum slip). Although unrealistic, bounce-back molecular reflections are also examined because they approximate the no-slip boundary condition (zero slip). The results from both methods are in reasonable agreement. The shedding frequency increases slightly as the accommodation coefficient is decreased, and shedding ceases at low accommodation coefficients (large slip). The streamwise and transverse forces decrease as the accommodation coefficient is decreased. Based on the good agreement between the two methods, computational fluid dynamics is used to determine the critical accommodation coefficient below which vortex shedding ceases for Reynolds numbers of 60–100 at a Mach number of 0.3. Finally, conditions to observe the effect of slip on vortex shedding appear to be experimentally realizable, although challenging.

42 ENGINEERING↗
DOE OSTI2020

Space-energy separated representations for multigroup neutron diffusion using proper generalized decompositions

Proper generalized decomposition (PGD) can be described as a numerical extension of separation of variables and thus be employed as a solution technique for multi-dimensional problems, where dimensions should be understood in the phase-space context of the governing law at hand. This paper presents a PGD approach on efficiently solving problems involving multigroup neutron diffusion. Two PGD approaches are described: space-only and space-energy decompositions. Numerical results include 2-D and 3-D examples with two-, seven-, and 145-group structures. The PGD solutions are compared against traditional multi-dimensional finite element discretization. For few-group problems, both PGD approaches prove effective for mildly heterogeneous geometries, but showed reduced performance with increasing heterogeneity. The space-energy representation was found to be slower than the space-only approach for two-group problems, but proved more effective for seven-group problems. For even larger numbers of groups, the space-energy PGD decomposition was very effective at reducing the computational time.

42 ENGINEERING↗
DOE OSTI2025

Flux effects in precipitation under irradiation simulation of Fe-Cr alloys

Radiation-enhanced precipitation of Cr-rich α’ in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard phase-field based approach, that includes simple models for nucleation, irradiating particle and rate dependent radiation-enhanced diffusion and cascade mixing to simulate α’ evolution under neutrons, heavy ions, and electron irradiations. Different irradiating particles manifest very different cascade mixing efficiencies. The model was calibrated using neutron data. For cascade inducing neutron/heavy-ion dpa rates at 300 °C between 10-8 and 10-6 dpa/s the model predicts approximately constant number density, decreasing radius, decreasing α’ Cr composition, and lower α’ volume fraction. The model then predicts a dramatic transition to no α’ formation above approximately 10-5 dpa/s, while electron irradiation, with weak mixing, had little effect at dpa rates up to 10-3 dpa/s. These model predictions are consistent with experiments. We explain the results in terms of the flux dependence of the radiation enhanced diffusion, cascade mixing, and their ratio, which all vary significantly in relevant flux ranges for neutron and cascade inducing ion irradiations. These results show that both cascade mixing and radiation enhanced diffusion must be accounted for when attempting to emulate neutron-irradiation effects using accelerated ion irradiations.

Ke, Jia-Hong↗
DOE OSTI2024

Probing elemental diffusion and radiation tolerance of perovskite solar cells via non-destructive Rutherford backscattering spectrometry

Mixed organic–inorganic halide perovskite-based solar cells have attracted interest in recent years due to their potential for both terrestrial and space applications. Analysis of interfaces is critical to predicting device behavior and optimizing device architectures. Most advanced tools to study buried interfaces are destructive in nature and can induce further degradation. Ion beam techniques, such as Rutherford backscattering spectrometry (RBS), is a useful non-destructive method to probe an elemental depth profile of multilayered perovskite solar cells (PSCs) as well as to study the inter-diffusion of various elemental species across interfaces. Additionally, PSCs are becoming viable candidates for space photovoltaic applications, and it is critical to investigate their radiation-induced degradation. RBS can be simultaneously utilized to analyze the radiation effects induced by He+ beam on the device, given their presence in space orbits. In the present work, a 2 MeV He+ beam was used to probe the evidence of elemental diffusion across PSC interfaces with architecture glass/ITO/SnO2/Cs0.05(MA0.17FA0.83)0.95Pb(I0.83Br0.17)3/spiro-OMeTAD/MoO3/Au. During the analysis, the device active area was exposed to an irradiation equivalent of up to 1.62 × 1015 He+/cm2, and yet, no measurable evidence (with a depth resolution ∼1 nm) of beam-induced ion migration was observed, implying high radiation tolerance of PSCs. On the other hand, aged PSCs exhibited indications of the movement of diverse elemental species, such as Au, Pb, In, Sn, Br, and I, in the active area of the device, which was quantified with the help of RBS.

14 SOLAR ENERGY↗
DOE OSTI2023

Chromium Poisoning Mitigation Strategy in Strontium-Doped Lanthanum Manganite-Based Air Electrodes in Solid Oxide Fuel Cells

Abstract Chromium poisoning of the air electrode remains an obstacle to the long-term performance of solid oxide fuel cells (SOFCs). In Sr-doped LaMnO3 (LSM) air electrodes, the poisoning process results in two types of deposits, chromium oxide (Cr2O3), and Mn, Cr spinel (MnCr2O4). The former forms electrochemically and the latter forms via a chemical reaction. By applying a small anodic reverse bias, Cr2O3 deposits can be removed because their formation is electrochemical in nature. However, MnCr2O4 deposits remain because their formation is chemical, rather than electrochemical, in nature. In situ chemical decomposition of the Mn, Cr spinel was investigated as an alternate removal method as thermodynamics supports its decomposition into constituent oxides below ∼540 °C in pure oxygen. The spinel decomposition process was characterized using thermogravimetric and X-ray diffraction analyses. The experimentally determined rate of spinel decomposition was undetectable (very slow) with isolated MnCr2O4 powders. The addition of 10 mol% gadolinia doped ceria (GDC) and silver powders significantly increased the rate of decomposition. However, the rate is limited by the diffusion of oxygen through the decomposed oxide layer. Although one strategy may be the addition of GDC and silver to the LSM air electrode to enhance spinel decomposition, the more effective mitigation strategy would be to prevent the formation of MnCr2O4 spinel in the first place through the removal of the reactants: Cr2O3 via electrochemical cleaning and mobile Mn ions in the zirconia electrolyte by incorporating a diffusion barrier layer such as GDC between the air electrode and electrolyte.

Electrochemistry↗
DOE OSTI2023

Effective dissipation rate in a Liouvillian-graph picture of high-temperature quantum hydrodynamics

At high temperature, generic strongly interacting spin systems are expected to display hydrodynamics: local transport of conserved quantities, governed by classical partial differential equations like the diffusion equation. I argue that the emergence of this dissipative long-wavelength dynamics from the system's unitary microscopic dynamics is controlled by the structure of the Liouvillian graph of the system's Hamiltonian, that is, the graph induced on Pauli strings by commutation with that Hamiltonian. The Liouvillian graph decomposes naturally into subgraphs of Pauli strings of constant diameter, and the coherent dynamics of these subgraphs determines the rate at which operator weight spreads to long operators. In conclusion, this argument provides a quantitative theory of the emergence of a dissipative effective dynamics from unitary microscopic dynamics; it also leads to an effective model with Hilbert space dimension linear in system size and exponential in the UV cutoff for diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Anharmonic phonon damping enhances the T c of BCS-type superconductors

In this study, a theory of superconductivity is presented where the effect of anharmonicity, as entailed in the acoustic, or optical, phonon damping, is explicitly considered in the pairing mechanism. The gap equation is solved including diffusive Akhiezer damping for longitudinal acoustic phonons or Klemens damping for optical phonons, with a damping coefficient which, in either case, can be directly related to the Grüneisen parameter and hence to the anharmonic coefficients in the interatomic potential. The results show that the increase of anharmonicity has a strikingly nonmonotonic effect on the critical temperature T c . The optimal damping coefficient yielding maximum T c is set by the velocity of the bosonic mediator. This theory may open up unprecedented opportunities for material design where T c may be tuned via the anharmonicity of the interatomic potential, and presents implications for the superconductivity in the recently discovered hydrides, where anharmonicity is very strong and for which the anharmonic damping is especially relevant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Conserving asphalt resources: Rethinking rejuvenator performance evaluation through peptizing efficiency

Timely rejuvenation and restoration of asphalt are essential conservation practices that help preserve and extend the service life of roads, bridges, driveways, and parking lots. The performance of asphalt rejuvenators is often assessed based on their diffusion rates and softening power, yet these metrics alone fail to capture true rejuvenation potential. Here, this study integrates density functional theory (DFT) modeling with experimental analysis to show that rejuvenation effectiveness is primarily governed by molecular interactions with oxidized asphaltene nanoaggregates. DFT results revealed that amide- and unsaturated-chain compounds, such as hexadecanamide, oleic acid, and 9,17-octadecadienal, act cooperatively to disrupt π–π stacking and exfoliate asphaltene layers, reducing binding strength and enhancing dispersion. Unlike bulky, rigid molecules that remain trapped, these components remain mobile and repeatedly interact with multiple aggregation sites. Experimental validation using rheometry and FTIR confirmed that such molecularly compatible rejuvenators restore the binder flexibility and polydispersity, even when diffusion is relatively slow. Building on this mechanistic foundation, six rejuvenators (A2, A5, A7, A8, A9, and A10) were evaluated using a three-metric performance framework encompassing cracking resistance (Glover–Rowe parameter), UV stability, and surface hydrophobicity. Among the six rejuvenators evaluated, A9 exhibited the highest overall performance, reducing the Glover–Rowe cracking parameter by 85% (from 351 kPa to 53 kPa), demonstrating the greatest resistance to UV-induced aging with a stability index of 4.17 h·kPa⁻¹, and increasing surface hydrophobicity to a contact angle of 103.6°. Its superior performance is primarily attributed to its amide- and unsaturated-chain components, which act cooperatively to disrupt π–π stacking interactions and exfoliate asphaltene layers, thereby promoting molecular deagglomeration and enhancing long-term durability. These results shift the criteria for selecting rejuvenators: effective candidates must pair the electronic capability to unlock aged asphaltenes with sufficient structural stability to resist secondary aging and restore hydrophobicity. Restoring hydrophobicity is critical, as aging reduces the asphalt’s water repellency and increases water diffusion, which in turn accelerates moisture-related damage; consequently, a high-performing rejuvenator must effectively restore the binder’s hydrophobic characteristic. Collectively, these findings provide a framework for the rational design of next-generation of bio-based rejuvenators that enhance pavement longevity and promote long-term sustainability.

Aging↗