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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Controlling Reaction Pathways of Ethylene Hydroformylation Using Isolated Bimetallic Rhodium–Cobalt Sites

Designing efficient ligand-free heterogeneous catalysts for ethylene hydroformylation to produce C 3 oxygenates is of importance for both fundamental research and practical applications, but it is often hindered by insufficient catalytic activity and selectivity. Here, this work designs isolated rhodium–cobalt (Rh–Co) sites confined within a ZSM-5 zeolite to enhance ethylene hydroformylation rates and selectivity while maintaining catalyst stability. By adjusting the Co/Al ratio in Co-ZSM-5, different sizes of Co are formed; subsequent Rh introduction produces isolated Rh 1 Co x clusters with different Rh–Co coordination numbers (CNs). In-situ characterizations and density functional theory calculations reveal that a Rh–Co CN of 3, corresponding to an isolated Rh 1 Co 3 site, provides optimal bindings to reaction intermediates and thus achieves the highest hydroformylation rates among supported Rh-based catalysts. This study demonstrates the role of coordination-tuning via a secondary metal in effectively controlling the reaction pathway over single Rh atom catalysts.

03 NATURAL GAS↗
DOE OSTI2026

Ionic-content-driven restructuring of spirobisindane ionene networks: implications for mechanics, self-healing, and gas transport

Polymers of intrinsic microporosity (PIMs) offer exceptional gas permeability but remain brittle and susceptible to physical aging, limiting their durability in separation applications. Here, we introduce a reconfigurable microporous polymer network that uniquely integrates permanent PIM microporosity with autonomous, intrinsic self-healing driven by imidazolium-based ionic motifs. Spirobisindane units generate the intrinsic free-volume architecture, while an imidazolium-containing polyamide ionene supplies dynamic ionic and hydrogen-bonding interactions that reorganize under mild activation. Incorporation of imidazolium-based ionic liquids further tunes cohesion, mobility, and densification, enabling the network to relax, re-associate, and retain microporosity without structural collapse. Through a comprehensive multiscale approach combining spectroscopy, scattering, thermal and mechanical characterization with all-atom molecular dynamics and density functional theory calculations, we elucidate how ionic content, as a single control parameter that reshapes free-volume distributions, modulates local coordination environments, and governs relaxation and healing kinetics. At intermediate ionic loadings, the networks achieve rapid, repeatable self-healing while maintaining CO$_2$ selectivity, demonstrating an optimal balance between segmental mobility and structural integrity. By establishing how hierarchical ionic interactions couple structure, dynamics, and transport in microporous ionene networks, this work provides generalizable design rules for adaptive soft-matter systems that require simultaneous mechanical resilience, reconfigurability, and selective gas transport.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Structural effects of composition tuning in A-site disordered perovskite La0.5Li0.5−xMxTiO3 (M = Na, K) nanorods for fast interfacial transport for solid composite electrolyte design

Polymer-ceramic composite electrolytes (CPE) have emerged as promising replacements for currently used liquid organic electrolytes, which pose as safety hazards, in Li-ion batteries. Limits in conductivity enhancement in CPEs is often attributed to a high resistance for Li-ion transport along the interface due to the incompatibility of the polymer and ceramic phases. A clear understanding of the interfacial structure and how this impacts interfacial Li-ion transport is needed in order to efficiently design a CPE with optimal ionic conductivity. In this study, density functional theory (DFT) calculations, in conjunction with scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS), are used to unveil the bulk and surface structure of La0.5Li0.5−xMxTiO3 (M = Na, K) (LMTO) nanorods, a newly-reported ceramic system with promising applications in CPEs, and the LMTO interactions with the poly(lithium sulfonyl (trifluoromethane sulfonyl)imide methacrylate) (p(MTFSILi)) polymerized ionic liquid. Substitution of lithium for sodium and potassium onto the A-site perovskite lattice is shown to increase the stability of the preferred pseudocubic perovskite phase because of their increased cation size which allows them to reduce the TiO6 octahedral rotations in the bulk and at the surface. STEM and EELS results show that LMTO nanorods with differing compositions have Ti-enriched (110)-oriented surfaces. Increased sodium and potassium compositions in LMTO is also shown using the DFT calculations to weaken the binding of the lithium atom to the MTFSI unit when LiMTFSI is adsorbed to the LMTO surface. This weakening of lithium binding to the polymer at the LMTO interface indicates that the lithium mobility is increased, correlating to an increase in interfacial Li-ion transport. Overall, this work provides insights into how to tune the interfacial interactions between the polymer (p(MTFSI)) and ceramic (LMTO) for optimal CPE design.

Shepard, Lauren B [Pennsylvania State University, ↗
DOE OSTI2022

Field Work Proposal ERKJ358: Black-box training for scientific machine learning models (Final Report)

The overarching goal of this project is to develop a scalable black-box training capability for scientific machine learning (SciML) problems that are non-trainable with existing automatic differentiation (AD)-based algorithms. AD assumes that a loss function can be decomposed into a sequence of elementary operations whose derivatives are known. This assumption is violated when the loss function includes a black-box physical model (e.g., a legacy simulator). The current strategy, converting a black-box simulator to an AD-enabled code via differential programming, is inflexible and time-, labor-consuming. Thus, black-box optimization is a main workhorse for training SciML models, e.g., in scientific reinforcement learning, hyper-parameter fine tuning, designing SciML models with adversarial robustness, etc.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantum Phase Engineering of Two-Dimensional Post-Transition Metals by Substrates: Toward a Room-Temperature Quantum Anomalous Hall Insulator

In this work, we propose a new strategy to engineer topological and magnetic properties of two-dimensional (2D) hexagonal lattices consisting of post-transition metals. Our first-principles calculations demonstrate that substrates serve as templates to form 2D lattices with high thermodynamic stability, where their topological properties as well as magnetic properties sensitively change as a function of lattice constants, i.e., the system undergoes a first-order phase transition from nonmagnetic to ferromagnetic state above a critical lattice constant. Consequently, substrates can be used to explore versatile magnetic, electronic, and quantum topological properties. We establish phase diagrams of versatile quantum phases in terms of exchange coupling and spin–orbit coupling effectively tuned by the lattice constants. We further reveal the first room-temperature quantum anomalous Hall (QAH) effect, i.e., Sn on 2√3 × 2√3 graphane is a QAH insulator with a large spin–orbit coupling gap of ~0.2 eV and a Curie temperature of ~380 K by using the 2D anisotropic Heisenberg model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anion Exchange Ionomers: Impact of Chemistry on Thin-Film Properties

Ionomer thin-films (i.e., 20–100 nm) on supports serve as model systems to understand ionomer-catalyst interfacial behavior as well as the confinement-driven deviation in properties from bulk membranes. While ionomer thin-films have been examined for proton exchange ionomers, the thin-film properties of anion exchange ionomers (AEIs) remain largely unexplored. More importantly, delineating the convoluted impact of chemistry and confinement on thin-film morphology and hydration is of interest to advancing the field on functional ionic interfaces. In this work, these aspects are studied by using AEIs of different backbones (perfluorinated, aliphatic, and aromatic) and side chains (various lengths, and single versus dual functional groups). Quartz-crystal microbalance and spectroscopic ellipsometry are used to analyze density and coupled with calculated free volume fraction of thin-films to provide insights on their gas transport properties. AEI side-chain's chemical character plays a key role in how confinement modulates hydration (in thin-film versus bulk). Overall, the results elucidate the effects of backbone, side-chain chemistry versus anion/cation type in the confinement-driven changes in thin-film morphology and swelling. This study also provides new insights for tuning AEI transport functionalities at interfaces via chemistry, which can benefit the design and development of electrode-ionomers for alkaline membrane-based energy systems.

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

Dynamics of McMillan mappings II. axially symmetric map

Here, in this article, we investigate the transverse dynamics of a single particle in a model integrable accelerator lattice, based on a McMillan axially-symmetric electron lens. Although the McMillan e-lens has been considered as a device potentially capable of mitigating collective space charge forces, some of its fundamental properties have not been described yet. The main goal of our work is to close this gap and understand the limitations and potentials of this device. It is worth mentioning that the McMillan axially symmetric map provides the first-order approximations of dynamics for a general linear lattice plus an arbitrary thin lens with motion separable in polar coordinates. Therefore, advancements in its understanding should give us a better picture of more generic and not necessarily integrable round beams. In the first part of the article, we classify all possible regimes with stable trajectories and find the canonical action-angle variables. This provides an evaluation of the dynamical aperture, Poincaré rotation numbers as functions of amplitudes, and thus determines the spread in nonlinear tunes. Also, we provide a parameterization of invariant curves, allowing for the immediate determination of the map image forward and backward in time. The second part investigates the particle dynamics as a function of system parameters. We show that there are three fundamentally different configurations of the accelerator optics causing different regimes of nonlinear oscillations. Each regime is considered in great detail, including the limiting cases of large and small amplitudes. In addition, we analyze the dynamics in Cartesian coordinates and provide a description of observable variables and corresponding spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Transition Metal Nitrides as Promising Catalyst Supports for Tuning CO/H 2 Syngas Production from Electrochemical CO 2 Reduction

The electrochemical carbon dioxide reduction reaction (CO 2 RR) to produce synthesis gas (syngas) with tunable CO/H 2 ratios has been studied by supporting Pd catalysts on transition metal nitride (TMN) substrates. Combining experimental measurements and density functional theory (DFT) calculations, Pd-modified niobium nitride (Pd/NbN) is found to generate much higher CO and H 2 partial current densities and greater CO Faradaic efficiency than Pd-modified vanadium nitride (Pd/VN) and commercial Pd/C catalysts. In-situ X-ray diffraction identifies the formation of PdH in Pd/NbN and Pd/C under CO 2 RR conditions, whereas the Pd in Pd/VN is not fully transformed into the active PdH phase. DFT calculations show that the stabilized *HOCO and weakened *CO intermediates on PdH/NbN are critical to achieving higher CO 2 RR activity. This work suggests that NbN is a promising substrate to modify Pd, resulting in an enhanced electrochemical conversion of CO 2 to syngas with a potential reduction in precious metal loading.

25 ENERGY STORAGE↗
DOE OSTI2025

Beyond Epitaxy: Ion Implantation as a Tool for Orbital Engineering

Manipulating electronic orbital states in quantum materials provides a powerful means of controlling their physical properties and technological functionality. Here, we demonstrate that orbital populations in strongly correlated oxide thin films can be continuously and reversibly tuned through postsynthesis He ion implantation. Using LaNiO 3 as a model system, we show that the orbital preference can be systematically adjusted from favoring in-plane d x 2 –y 2 occupation toward out-of-plane d z 2 states through precise control of ion fluence. Unlike conventional heteroepitaxial approaches that lock in orbital configurations during growth, this strain-doping technique enables continuous orbital tuning and the selective modification of specific film regions after device fabrication. We demonstrate the practical impact of this control by achieving a 7-fold enhancement in oxygen reduction reaction catalysis. This work establishes ion implantation as a powerful approach for orbital engineering that complements existing synthesis-based strategies while offering unique advantages for both basic research and device development.

Doping↗
DOE OSTI2021

Giant field-like torque by the out-of-plane magnetic spin Hall effect in a topological antiferromagnet

Abstract Spin-orbit torques (SOT) enable efficient electrical control of the magnetic state of ferromagnets, ferrimagnets and antiferromagnets. However, the conventional SOT has severe limitation that only in-plane spins accumulate near the surface, whether interpreted as a spin Hall effect (SHE) or as an Edelstein effect. Such a SOT is not suitable for controlling perpendicular magnetization, which would be more beneficial for realizing low-power-consumption memory devices. Here we report the observation of a giant magnetic-field-like SOT in a topological antiferromagnet Mn 3 Sn, whose direction and size can be tuned by changing the order parameter direction of the antiferromagnet. To understand the magnetic SHE (MSHE)- and the conventional SHE-induced SOTs on an equal footing, we formulate them as interface spin-electric-field responses and analyzed using a macroscopic symmetry analysis and a complementary microscopic quantum kinetic theory. In this framework, the large out-of-plane spin accumulation due to the MSHE has an inter-band origin and is likely to be caused by the large momentum-dependent spin splitting in Mn 3 Sn. Our work demonstrates the unique potential of antiferromagnetic Weyl semimetals in overcoming the limitations of conventional SOTs and in realizing low-power spintronics devices with new functionalities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation

Electronically active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from π-conjugated oligopeptides composed of an aromatic core flanked by oligopeptide wings offer emergent optoelectronic properties within a water-soluble and biocompatible substrate. Nanoaggregate properties can be controlled by tuning core chemistry and peptide composition, but the sequence–structure–function relations remain poorly characterized. Here, we employ coarse-grained molecular dynamics simulations within an active learning protocol employing deep representational learning and Bayesian optimization to efficiently identify molecules capable of assembling pseudo-1D nanoaggregates with good stacking of the electronically active π-cores. We consider the DXXX-OPV3-XXXD oligopeptide family, where D is an Asp residue and OPV3 is an oligophenylenevinylene oligomer (1,4-distyrylbenzene), to identify the top performing XXX tripeptides within all 20 3 = 8000 possible sequences. By direct simulation of only 2.3% of this space, we identify molecules predicted to exhibit superior assembly relative to those reported in prior work. Spectral clustering of the top candidates reveals new design rules governing assembly. This work establishes new understanding of DXXX-OPV3-XXXD assembly, identifies promising new candidates for experimental testing, and presents a computational design platform that can be generically extended to other peptide-based and peptide-like systems.

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

Selective acoustic control of photon-mediated qubit-qubit interactions

Quantum technologies such as quantum sensing, quantum imaging, quantum communications, and quantum computing rely on the ability to actively manipulate the quantum state of light and matter. Quantum emitters, such as color centers trapped in solids, are a useful platform for the realization of elementary building blocks (qubits) of quantum information systems. In particular, the modular nature of such solid-state devices opens up the possibility to connect them into quantum networks and create nonclassical states of light shared among many qubits. The function of a quantum network relies on efficient and controllable interactions among individual qubits. In this context, we present a scheme where optically active qubits of differing excitation energies are mutually coupled via a dispersive interaction with a shared mode of an optical cavity. This generally off-resonant interaction is prohibitive of direct exchange of information among the qubits. However, we propose a scheme in which by acoustically modulating the qubit excitation energies it is, in fact, possible to tune to resonance a preselected pair of qubits and thus open a communication channel between them. This method potentially enables fast (approximately nanoseconds) and parallelizable on-demand control of a large number of physical qubits. In this work, we develop an analytical and a numerical theoretical model demonstrating this principle and suggest feasible experimental scenarios to test the theoretical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Conjugated Polyelectrolyte-Based Complex Fluids as Aqueous Exciton Transport Networks

The ability to assemble artificial systems that mimic aspects of natural light-harvesting functions is fascinating and attractive for materials design. Given the complexity of such a system, a simple design pathway is desirable. Here, we argue that associative phase separation of oppositely charged conjugated polyelectrolytes (CPEs) can provide such a path in an environmentally benign medium: water. We find that complexation between an exciton–donor and acceptor CPE leads to formation of a complex fluid. We interrogate exciton transfer from the donor to the acceptor CPE within the complex fluid and find that transfer is highly efficient. We also find that excess molecular ions can tune the modulus of the inter-CPE complex fluid. Even at high ion concentrations, CPEs remain complexed with significantly delocalized electronic wavefunctions. In conclusion, our work lays the rational foundation for complex, tunable aqueous light-harvesting systems via the intrinsic thermodynamics of associative phase separation.

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

Enhanced magnetization in proton irradiated Mn 3 Si 2 Te 6 van der Waals crystals

van der Waals (vdW) engineering of magnetism is a topic of increasing research interest in the community at present. We study themagnetic properties of quasi-two-dimensional layered vdW Mn 3 Si 2 Te 6 (MST) crystals upon proton irradiation as a function of fluences of 1 × 10 15 , 5 ×10 15 , 1 × 10 16 , and 1 × 10 18 H⁺/cm 2 . We find that the magnetization is significantly enhanced by 53% and 37% in the ferrimagnetic phase (at 50 K) when the MST crystal was irradiated with the proton fluence of 5 ×10 15 , both in ab and c planes, respectively.The ferrimagnetic ordering temperature and magnetic anisotropy are retained even after proton irradiation. From the fluence dependence of magnetization, electron paramagnetic resonance spectral parameters (g-value and signal width), and Raman data, we show that the magnetic exchange interactions (Mn–Te–Mn) are significantly modified at this fluence. This work shows that it is possible to employ protonirradiation in tuning the magnetic properties of vdW crystals and provide many opportunities to design desired magnetic phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe

Interlayer coupling plays essential roles in the quantum transport, polaritonic, and electrochemical properties of stacked van der Waals (vdW) materials. In this work, we report the unconventional interlayer coupling in vdW heterostructures (HSs) by utilizing an emerging 2D material, Janus transition metal dichalcogenides (TMDs). In contrast to conventional TMDs, monolayer Janus TMDs have two different chalcogen layers sandwiching the transition metal and thus exhibit broken mirror symmetry and an intrinsic vertical dipole moment. Such a broken symmetry is found to strongly enhance the vdW interlayer coupling by as much as 13.2% when forming MoSSe/MoS 2 HS as compared to the pristine MoS 2 counterparts. Our noncontact ultralow-frequency Raman probe, linear chain model, and density functional theory calculations confirm the enhancement and reveal the origins as charge redistribution in Janus MoSSe and reduced interlayer distance. Furthermore, our results uncover the potential of tuning interlayer coupling strength through Janus heterostacking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Load Mitigating Feedback Control of WECs

This report outlines the development of load-mitigating feedback control for wave energy converters. A simple, self-tuning multi-objective controller is demonstrated in simulation for a 3-DOF (surge, heave, pitch) point absorber. In previous work, the proposed control architecture has been shown to be effective in experiment for a variety of device archetypes for the single objective of the maximization of electrical power capture: here this architecture is extended to reduce device loading as well. In particular, PTO actuation forces and the minimization of fatigue damage (determined from the sum of wave-exerted and PTO forces) are considered as additional objectives for the self-tuning controller. This controller is demonstrated for two similar, but distinct systems: one described by the identified linear models from physical testing of the WaveBot device, and another based upon a WEC-Sim simulation that expands upon boundary element method data from the WaveBot device. In both cases, because the power surface is consistently fairly flat in the vicinity of control parameters that maximize power capture in contrasting sea-states, it is found to be generally possible to mitigate either fatigue damage or PTO load. However, PTO load is found to conflict with fatigue damage in some sea-states, limiting the efficacy of control objectives that attempt to mitigate both simultaneously. Additionally, coupling between the surge and pitch DOFs also limits the extent to which fatigue damage can be mitigated for both DOFs in some sea-states. Because control objectives can be considered a function of the sea-state (e.g., load mitigation may not be a concern until the sea is sufficiently large) a simple transition strategy is proposed and demonstrated. This transition strategy is found to be effective with some caveats: firstly, it cannot circumvent the aforementioned objective contradictions. Secondly, this objective transition is too slow to act as a system constraint, and objective thresholds must thus be considered quite conservatively. Improvement of the adjustment strategy is demonstrated through the addition of an integral term. Selection of well-performing transition parameters can be a function of sea-state. While a simple selection procedure is proposed, it is non-optimal, and a more robust selection procedure is suggested for future work.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Action painting under spectroscopic light: Excited-state exchange interactions behind the vibrant blue in Jackson Pollock’s Number 1A, 1948

Number 1A, 1948 by Jackson Pollock is a quintessential example of his action painting technique where ropes of color, drips of black, and pools of white coalesce into the layered dynamism that defines his style. While past work has identified the red and yellow pigments that form part of his core palette, the vibrant blue in the painting has remained unassigned. In this study resonance Raman spectroscopy is used to assign the blue in the painting as manganese blue. This assignment offers critical context for the conservation of his works. Importantly, assignment of this pigment enables spectroscopic investigation of the electronic structure origin of the pure hue of manganese blue and the chemical phenomena that produce its color. To probe these phenomena, resonance Raman data are coupled to magnetic circular dichroism spectroscopy and density functional theory calculations to assign and analyze the two electronic transitions that create the blue color. This study reveals these bands are split by excited-state exchange interactions; the gap between them contains the reflected light that gives manganese blue its appearance. This sheds light on distinct advantages of molecular inorganic pigments: their ability to leverage ligand field effects in charge transfer states to create multiple intense visible absorption features and the ability to fine-tune pigment color through host lattice electrostatics.

DFT↗