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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Facile Solvent-Free Synthesis of Manganese Nickel-Layered Double Hydroxide for Sustainable Water-Splitting Applications

The quest for efficient and sustainable water-splitting electrocatalysts has led to the development of a novel bifunctional material, manganese nickel-layered double hydroxide (MnNi-LDH), which demonstrates promising performance for both the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Although manganese-based materials are less explored than other transition metals, they offer significant potential owing to their widespread availability, affordability, and customizable electronic characteristics. MnNi-LDH exhibits a nanosheet morphology and a layered structure, which collectively provide numerous accessible active sites and facilitate efficient charge transfer and mass transport. Characterization using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy, and transmission electron microscopy reveals the structural and compositional properties of MnNi-LDH. The oxidation states of Mn and Ni, as determined by XPS, play a crucial role in improving the catalytic activity. Notably, MnNi-LDH demonstrates low overpotentials of 187 mV for OER and 225 mV for HER at 10 mA/cm 2 current density comparable to conventional catalysts. Long-term stability tests show minimal degradation in cell performance over 50 h, with a current density drop of only 0.6153% per hour for the OER and 0.37% per hour for the HER. Further, these findings highlight the potential of MnNi-LDH as a promising and environmentally friendly bifunctional electrocatalyst for water splitting, contributing to the advancement of renewable energy sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Stable Metal–Organic Electrocatalysts for Anion-Exchange Membrane Water Electrolyzers by Defect Engineering

Developing efficient and durable catalysts for the alkaline oxygen evolution reaction (OER) is vital to achieving practical anion-exchange membrane water electrolyzers (AEMWE) for green hydrogen production. In this work, we break the activity-stability trade-off of electrocatalysis by defect engineering of Ni-based metal-organic electrocatalysts (Ni-benzene dicarboxylate; Ni-BDC) through coordinating ferrocenecarboxylates (Fc) to the metal sites. Experimental results collectively reveal that the defect MOF (Ni-BDC:Fc_5:1) exhibits a high OER turnover frequency of 0.75 O 2 s -1 at 300 mV overpotential. Operando Raman spectroscopy and isotope-labelling electrochemical mass spectrometry measurements indicate the structure of Ni-BDC:Fc_5:1 is also more stable in service than that of pure Ni-BDC. The high activity and stability could be attributed to the moderate defects (i.e., unsaturated Ni sites) in the structure that not only increase the intrinsic activity and stability of the local active environment by inhibiting lattice oxygen exchange, but also electrochemically activates the bulk of the catalysts by creating a porous network that facilitates internal H 2 O/OH - conduction with enhanced electronic conduction. Accordingly, an AEMWE employing Ni-BDC:Fc_5:1 as the OER catalyst delivers an industrial-level current density of 1 A cm -2 at 1.73 V cell and can be steadily operated for more than 120 hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Basis light-front quantization for the Λ b and Σ b baryons

Within the basis light-front quantization framework, we compute the masses and light-front wave functions of the Λ b baryon and its isospin triplet counterparts Σ b + , Σ b 0 , and Σ b − using a light-front effective Hamiltonian in the leading Fock sector. These wave functions are obtained as eigenstates of the effective Hamiltonian, which incorporates the one-gluon exchange interaction with fixed coupling and a three-dimensional confinement potential. With the quark masses and the couplings as adjustable parameters, the computed masses are set within the experimental range. The resulting predictions for their electromagnetic properties align well with other theoretical calculations. Additionally, the parton distribution functions (PDFs) of these baryons are obtained for the first time, with gluon and sea quark distributions dynamically generated through QCD evolution of the valence quark PDFs. Published by the American Physical Society 2025

Meng, Lingdi (ORCID:0009000096439904)↗
DOE OSTI2024

Counter Data Paucity through Adversarial Invariance Encoding: A Case Study on Modeling Battery Thermal Runaway

Lithium-ion batteries, widely used for their durability and high energy storage, face the risk of internal short circuits leading to catastrophic thermal runaway events. These events, triggered by external stimuli like mechanical loads, pose safety concerns in applications such as electric vehicles. Detecting and understanding thermal runaway events is crucial, but physics-driven models struggle to explain the non-linear evolution of battery temperature during these events, considering factors like material composition and state-of-charge. Due to the rarity of these events and the cost of data collection, we propose a deep learning (DL) model to predict battery temperature responses during thermal runaway. The challenge lies in the scarcity of data, making traditional DL models prone to overfitting and learning low-quality representations of the complex process.Our approach introduces a novel few-shot architecture that incorporates an adversarially governed invariant encoding process. This architecture aims to distill "invariant" relationships by addressing distributional shifts in data across various battery properties, facilitating the detection of thermal runaway events. Specifically, our results demonstrate that deep learning models conditioned on these "invariant" representations outperform state-of-the-art baselines, achieving a remarkable 96.8% performance improvement in terms of the popular metric MAPE. This framework presents a promising direction for enhancing battery safety modeling, particularly in the context of rare and complex events like thermal runaway. Our code and code and dataset used for the paper are public1.

Tabassum, Anika [ORNL] (ORCID:0000000254600955)↗
DOE OSTI2024

Polarized dipole scattering amplitudes meet the valence quark model

The recently revised small- x helicity evolution [], resumming the double-logarithmic factor, α s ln 2 ( 1 / x ) , allows for the study of helicity distributions of quarks and gluons at small Bjorken x , corresponding to high center-of-mass energy. In this work, we calculate the moderate- x initial conditions in the regime, α s ln 2 ( 1 / x ) ∼ 1 , for the small- x helicity evolution using a light-front valence quark model of the proton, which provides additional physical information about the target. The perturbative emission and absorption of a gluon by the valence quarks are also included. The results, given in Eqs. (35), provide a new set of initial conditions with a significantly reduced number of free parameters than conventional models []. Consequently, the predictive power of small- x helicity evolution is expected to improve once the initial conditions from this work are incorporated. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Multiwavelength Afterglow Analysis of GRB 221009A: Unveiling the Evolution of a Cooling Break in a Wind-like Medium

Gamma-ray bursts (GRBs) are the most energetic explosions in the Universe, and their afterglow emission provides an opportunity to probe the physics of relativistic shock waves in an extreme environment. Several key pieces for completing the picture of GRB afterglow physics are still missing, including jet properties, the emission mechanism, and particle acceleration. Here, we present a study of the afterglow emission of GRB 221009A, the most energetic GRB ever observed. Using optical, X-ray, and gamma-ray data up to approximately 2 days after the trigger, we trace the evolution of the multiwavelength spectrum and the physical parameters behind the emission process. The broadband spectrum is consistent with the synchrotron emission emitted by relativistic electrons with its index of p = 2.29 ± 0.02. We identify a break energy at keV and an exponential cutoff at GeV in the observed multiwavelength spectrum. The break energy increases in time from $16.0^{+7.1}_{-4.9}$ keV at 0.65 days to $46.8^{+25.0}_{-15.5}$ keV at 1.68 days, favoring a stellar-wind-like profile of the circumburst medium with k = 2.4 ± 0.1 as in ρ(r) ∝ r -k . The high-energy attenuation at around 0.4 to 4 GeV is attributed to the maximum of the particle acceleration in the relativistic shock wave. This study confirms that the synchrotron process can explain the multiwavelength afterglow emission and its evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Automatic Volume Balancing for Online Refueling in Molten Salt Reactor Simulations with SCALE

This work introduces recently implemented capabilities in the SCALE code system’s TRITON reactor physics sequence that improve molten salt reactor (MSR) modeling: (1) a volume balancing option, which automatically balances the volumes of the fed material with a corresponding material removal to maintain fixed mixture volumes in the neutron transport model and accurate densities, and (2) continuous feed from mixtures, which enables users to define material feed streams directly from salt mixture definitions rather than individual nuclides. The new capabilities were demonstrated via SCALE/TRITON simulations of two representative MSR concepts. Simulations of the 180 MWth molten chloride fast reactor—a system with a fixed fuel salt volume in the reactor core—applied continuous refueling with fresh fuel salt. The results confirm approximately constant reactivity when the new volume balancing capability is used. Additionally, excellent agreement with a manual feed-and-drain method for volume balancing further verified the new implementation. Simulations of the 400 MWth EIRENE reactor, an integral MSR in which the salt volume may grow over time within the reactor core, demonstrated the capability to represent growing salt volume within the TRITON depletion calculation. Compared with reference solutions, the results show consistent trends in reactivity and isotopic evolution, confirming that these new user-friendly capabilities provide accurate, physically consistent approaches for modeling MSRs in SCALE.

Elzohery, Rabab [ORNL] (ORCID:0000000160043633)↗
DOE OSTI2026

A physically based mechanical model for Mullins effect in thermoplastic polyurethanes

Despite decades of research, connecting the chemical and physical structure of thermoplastic polyurethanes to their mechanical properties remains highly challenging. Of particular note are their large-deformation and rate-dependent behaviors, which vary greatly with molecular chemistry, including the type and relative content of soft and hard segments. In this work, we develop a physically motivated mechanical theory for predicting the behavior of thermoplastic polyurethanes. The theory incorporates a representation of microstructural evolution during mechanical deformation, which captures the signatures of stress softening over cyclic loading (commonly referred to as the Mullins effect). There are only eight physically motivated fitting parameters, including a direct dependence on the hard segment fraction. The model predicts that increasing the hard segment fraction leads to higher stiffness and greater energy dissipation, in quantitative agreement with published experimental data. Furthermore, we provide a comprehensive analysis of the model and validate its predictions across several independent datasets focused on mechanical characterization. Direct comparisons to experimental data demonstrate its predictive capability on the effect of loading rate, cyclic deformations, and applied tension or compression. Altogether, this work establishes a predictive framework that connects polymer chemistry and microstructure to emergent mechanical behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Developing a Lagrangian Frame Transformation on Satellite Data to Study Cloud Microphysical Transitions in Arctic Marine Cold Air Outbreaks

Abstract Arctic marine cold air outbreaks (CAOs) generate distinct and dynamic cloud regimes due to intense air‐sea interactions. To understand the temporal evolution of CAO cloud properties and compare different CAO events, a Lagrangian perspective is particularly useful. We developed a novel technique that enables the conversion of inherently Eulerian satellite data into a Lagrangian framework, combining the broad spatiotemporal coverage of satellite observations with the advantages of Lagrangian tracking. This technique was applied to eight CAO cases associated with a recent field campaign. Our results reveal a striking contrast among the cases in terms of cloud‐top phase transitions, providing new insights into the evolution of CAO cloud properties.

Lagrangian analysis↗
DOE OSTI2024

Self-organization in collisionless, high- β turbulence

The magnetohydrodynamic (MHD) equations, as a collisional fluid model that remains in local thermodynamic equilibrium (LTE), have long been used to describe turbulence in myriad space and astrophysical plasmas. Yet, the vast majority of these plasmas, from the solar wind to the intracluster medium (ICM) of galaxy clusters, are only weakly collisional at best, meaning that significant deviations from LTE are not only possible but common. Recent studies have demonstrated that the kinetic physics inherent to this weakly collisional regime can fundamentally transform the evolution of such plasmas across a wide range of scales. Here, we explore the consequences of pressure anisotropy and Larmor-scale instabilities for collisionless, β $\gg$ 1, turbulence, focusing on the role of a self-organizational effect known as ‘magneto-immutability’. We describe this self-organization analytically through a high-β, reduced ordering of the Chew–Goldberger–Low-MHD (CGL-MHD) equations, finding that it is a robust inertial-range effect that dynamically suppresses magnetic-field-strength fluctuations, anisotropic-pressure stresses and dissipation due to heat fluxes. As a result, the turbulent cascade of Alfvénic fluctuations continues below the putative viscous scale to form a robust, nearly conservative, MHD-like inertial range. These findings are confirmed numerically via Landau-fluid CGL-MHD turbulence simulations that employ a collisional closure to mimic the effects of microinstabilities. We find that microinstabilities occupy a small (~5%) volume-filling fraction of the plasma, even when the pressure anisotropy is driven strongly towards its instability thresholds. We discuss these results in the context of recent predictions for ion-vs-electron heating in low-luminosity accretion flows and observations implying suppressed viscosity in ICM turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

JOINT APPOINTEE: Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries

Combinatorial spread libraries offer a innovative approach to explore the evolution of material properties over broad concentration, temperature, and growth parameter spaces. However, traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we develop automated Piezoresponse Force Microscopy (PFM) for the exploration of combinatorial spread libraries and demonstrate its application in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allow PFM-based sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that a combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that this will stimulate other efforts to interpret and understand the physics of these systems.

Automated Microscopy, Combinatorial Library, Ferro↗
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2024

Perturbative quantum evolution of the gravitational state and dressing in general backgrounds

This paper sets up a perturbative treatment of the evolving quantum state of a gravitational system, in a Schrödinger-like picture, working about a general background. This connects gauge symmetry, the constraints, gravitational dressing, and evolution. Starting with a general time slicing, we give a simple derivation of the relation between the constraints, the Hamiltonian, and its well-known boundary term. Among different approaches to quantization with constraints, we focus on a “gauge-invariant canonical quantization,” which is developed perturbatively in the gravitational coupling. The leading-order solution of the constraints (including the Wheeler-DeWitt equation) for perturbations about the background is given in terms of an explicit construction of gravitational dressings built using certain generalized Green’s functions; different such dressings corresponding to adding propagating gravitational waves to a particular solution of the constraints. Dressed operators commute with the constraints, expressing their gauge invariance, and have an algebraic structure differing significantly from the undressed operators of the underlying field theory. These operators can act on the vacuum to create dressed states, and evolution of general such states is then generated by the boundary Hamiltonian, and alternately may be characterized using other relational observables. This provides a concrete approach to studying perturbative time evolution, including the leading gravitational backreaction, of quantum states of black holes with flat or anti–de-Sitter asymptotics, for example on horizon-crossing slices. This description of evolution in turn provides a starting point for investigating possibly important corrections to quantum evolution, that go beyond quantized general relativity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Simulating long-time evolution of driven many-body systems with next generation quantum computers (Final Report)

This project is focused on performing the best science possible on current generation quantum computers. As such, we have focused on developing techniques that involve robust algorithms that are either insensitive to noise, or are extremely low depth. We also have worked on determining topological properties and employing the robustness of topology to noise to allow for robust quantum computation. The ultimate goal is to be able to do new science on quantum computers that cannot be achieved on classical computers. The main effort of the work we have completed is on time-evolution of quantum systems and robust calculation of properties of systems enabled by being able to perform time evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

The quantum evolutions of the diffractive transverse-momentum dependent gluon distribution

Using the Colour Glass Condensate description of electron-nucleus collisions at high energy, we study the diffractive production of a pair of jets with transverse momenta much larger than the nuclear saturation momentum Q s . At leading order in the QCD coupling, the di-jet cross-section exhibits transverse-momentum dependent (TMD) factorisation, with a gluon diffractive TMD distribution (DTMD) which is controlled by gluon saturation and describes the transverse-momentum imbalance between the produced jets. The next-to-leading corrections generate the various quantum evolutions of the diffractive gluon distribution. We focus on the Collins-Soper-Sterman (CSS) evolution which describes the change in the gluon DTMD when increasing the “hard scale” (the typical transverse momentum of the di-jets). We consider two different representations for this equation, one in transverse-momentum space, the other one in transverse-coordinate space. They are not fully equivalent with each other (despite being related by a Fourier transform) because of the respective boundary conditions. These conditions encode the essential physics of gluon saturation together with the effects of two other types of quantum evolution: the BK/JIMWLK evolution over the rapidity gap (“inside the Pomeron”) and the DGLAP evolution outside the rapidity gap (“within the diffractive system”). We demonstrate that, due to gluon saturation, one can compute both the boundary conditions and the CSS solutions mostly from first principles, without the need for a non-perturbative Sudakov. We numerically find a good agreement between the CSS solutions in the two aforementioned representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Surface Composition Impacts Selectivity of ZnTe Photocathodes in Photoelectrochemical CO 2 Reduction Reaction

Light-driven reduction of CO 2 into chemicals using a photoelectrochemical (PEC) approach is considered as a promising way to meet the carbon neutral target. The very top surface of the photoelectrode and semiconductor/electrolyte interface plays a pivotal role in defining the performance for PEC CO 2 reduction. However, such impact remains poorly understood. Here, we report an electrodeposition-annealing route for tailoring surface composition of ZnTe photocathodes. Our work demonstrates that a Zn-rich surface on the ZnTe photocathode is essential to impact the CO 2 reduction activity and selectivity. In particular, the Zn-rich surface not only facilitated the interfacial charge carrier transfer, but also acted as electrocatalyst for boosting carbon product selectivity and suppressing the hydrogen evolution reaction. This work provides a new avenue to optimize the photocathode, as well as improvement of the CO 2 RR performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From Serendipity to Exploration: Synthesis and Properties of PtSiSb

PtSiSb is a compound with covalent Si–Sb bonds, which are relatively rare instances in solid-state materials. The original report on PtSiSb indicates synthetic challenges for the isolation of single-phase samples, as well as potential discrepancies in the predicted electronic structure and experimental transport properties. In this work, we considered PtSiSb as a case study with the objective of demonstrating the importance of synthesis as a bridge between theoretical predictions and experimental properties. Using guidance from in situ powder X-ray diffraction, the synthesis of single-phase polycrystalline samples was developed, allowing further experimental characterization of transport and catalytic properties. Thermal conductivity and heat capacity demonstrated anomalous behavior, indicating an unconventional phonon scattering mechanism in PtSiSb. Charge transport measurements indicated semimetallic behavior. Hydrogen evolution reaction (HER) tests in acidic electrolyte revealed that the PtSiSb cathode needs an overpotential η 10 = 120 mV to achieve a current density j = −10 mA/cm 2 . This is lower activity than elemental Pt but comparable to known and active transition-metal phosphide HER catalysts, such as CoP, with η 10 = 93 mV when measured at identical conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗