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All sources NASA NTRS DOE OSTI

DOE OSTI2026

Rate constants and third-body collision efficiencies for recombination of Na with OH and O2: Implications for flame inhibition by alkali salts

Flame inhibition by alkali metals has implications for solid fuel combustion, fire safety, and a number of industrial processes. While the mechanism of inhibition is fairly well understood, details related to thermodynamic properties and rate constants are still in question. In the present work, the recombination of Na with OH (R5) and O2 (R7), respectively, was characterized theoretically, and the implications for modeling laminar premixed hydrogen flames doped with sodium species were examined. Third-body collision efficiencies and low-pressure-limit rate constants were obtained using newly fitted ab initio-based potential energy surfaces, classical trajectories, and one-dimensional master equation calculations. The results are consistent with available experimental results and aid in the present modeling study by providing rate information for bath gases and conditions that remain unexplored experimentally. Chemical kinetic modeling of relative Na and absolute H and OH profiles in H2-fueled laminar, premixed flames doped with a sodium salt shows that the most important radical removal cycle is the sequence Na + OH (+M) → NaOH (+M) (R5), NaOH + H → Na + H2O (R12), even under oxidizing conditions. A secondary cycle, Na + O2 (+M) ⇄ NaO2 (+M) (R7), NaO2 + OH → NaOH + O2 (R14), is less important due to the low thermal stability of NaO2. In most flames, reaction R7 is partially equilibrated, and reaction R14 becomes rate-limiting for the second cycle. The flame analysis supports a lower value of k14 than indicated by recent work on KO2 + OH, but more work is required to confirm this.

Jasper, Ahren W.↗

DOE OSTI2026

The Emission and Suppression of Line Features in Luminous Transients

Featureless optical and ultraviolet (UV) spectra are a puzzling signature to emerge from recent observations of luminous fast blue optical transients (LFBOTs) and some tidal disruption events (TDEs). We describe the landscape of source and gas properties that are expected to form H, He I , and He II emission lines, and map spectral types to the parameter space of luminosity and system radius. Using one-dimensional radiative transfer calculations, we show that high source luminosities (L > 10 44 erg s −1 ) and compact ejecta radii (r < 10 14 cm) produce featureless spectra, due to the high temperature and ionization state of the emitting medium. Intermediate luminosities and moderately compact systems can generate He II -dominated spectra, while lower luminosities and more extended atmospheres result in conspicuous H and He I emission. Large expansion velocities (v ≥ 0.1c) can further broaden lines such that they blend into the continuum. Featureless UV spectra may require even more extreme ionization environments or velocities in order to suppress the many intrinsically strong metal lines at those wavelengths. Applying this framework to understand the absence of features observed in LFBOTs and featureless TDEs, we find that, under the optically thick, quasi-thermal conditions considered here, nonhomologous, compact outflows are likely necessary for featurelessness to persist in optical and UV spectra.

Aspegren, Olivia [University of California, Berkel↗

NASA NTRS1993

Thermally-Choked Combustor Technology

A program is underway to demonstrate the practical feasibility of thermally-choked combustor technology with particular emphasis on rocket propulsion applications. Rather than induce subsonic to supersonic flow transition in a geometric throat, the goal is to create a thermal throat by adding combustion heat in a diverging nozzle. Such a device would have certain advantages over conventional flow accelerators assuming that the pressure loss due to heat addition does not severely curtail propulsive efficiency. As an aid to evaluation, a generalized one-dimensional compressible flow analysis tool was constructed. Simplified calculations indicate that the process is fluid dynamically and thermodynamically feasible. Experimental work is also being carried out in an attempt to develop, assuming an array of practical issues are surmountable, a practical bench-scale demonstrator using high flame speed H2/O2 combustibles.

Knuth, William H.↗

DOE OSTI2026

Insights on carbon dioxide adsorption in a flexible 1-D coordination polymer from in situ X-ray scattering and density functional theory

A combination of in situ small-angle X-ray scattering (SAXS) microstructure characterization over scales ranging from 1 nm to 10 µm and powder X-ray diffraction (XRD) structure characterization under various gas/pressure/temperature conditions with density functional theory (DFT) calculations provides new insights for the CO2 sorption behavior of a one-dimensional porous coordination polymer: catena-bis(dibenzoylmethanato)(4,4′-bipyridyl)nickel(II), denoted NiDBM-Bpy. The NiDBM-Bpy chains are held together by van der Waals forces, but the structure of guest-free NiDBM-Bpy is unsolved due to a lack of suitable crystals and high-quality powder XRD patterns. Nevertheless, SAXS and powder XRD can follow microstructural and structural changes as a function of gas pressure, composition and temperature. Both mixed-gas flow and static supercritical CO2 regimes are explored experimentally. DFT calculations are used to model the structural variation associated with XRD changes and hysteresis in the sorption isotherms. XRD and DFT calculations suggest that an orthorhombic Fddd structure with two CO2 per Ni emerges following a transition from the structure with lower molar volume and symmetry that exists without CO2 present.

Allen, Andrew J.↗

DOE OSTI2026

Calculating the space-charge-limited current density for nonplanar geometries by simulating the charge-free electric field

Calculating the space-charge-limited-current density (SCLCD) for a complicated diode geometry often requires computationally expensive particle-in-cell (PIC) codes. Here, this paper addresses this issue by using the charge-free electric field $E_0$ calculated using COMSOL Multiphysics to determine local and global SCLCD. The SCLCD obtained by using the surface average of $|E_0|^2$ on the cathode recovers theoretical results for one-dimensional (1D) planar, cylindrical, and tip-to-tip geometries in appropriate limits. We next compared tip-to-tip calculations with the SCLCD obtained using the PIC code Empire. The SCLCD calculated using COMSOL agreed well with Empire for flatter 1D tip-to-tip geometries and diverged with increasing sharpness. Physically, Empire predicts lower SCLCD than COMSOL because the electrons spread due to concentrated space-charge at the tip, whereas theory assumes that the electrons follow the charge-free electric field lines. We further assess the behavior of the SCLCD for tips protruding from the centers of flat, circular plates of various areas. Larger plate areas with constant tip size recover the 1D planar SCLCD globally and 1D tip-to-tip SCLCD locally, while reducing the difference between Empire and COMSOL calculations since larger plates capture more of the emitted electrons, reducing SCLCD suppression due to beam spreading. These results show that charge-free electric field simulations can be used to determine the SCLCD without needing to simulate particle dynamics in PIC.

Wright, Jack K. [Purdue Univ., West Lafayette, IN ↗

DOE OSTI2026

Simulation of electron Bernstein waves using FullWave with a 2D non-local hot plasma model

Hot plasma wave simulation capability is expanded in the FullWave code by updating the hybrid iterative solver in the code with a semi-implicit time stepping method. The new approach is used to simulate Electron Bernstein Wave (EBW) heating in over-dense spherical tokamak plasmas. The code’s hybrid iterative solver circumvents the prohibitive memory cost of direct methods by combining a time evolution of Maxwell’s equations with frequency-domain relaxation, while the conductivity kernel, calculated via 3D particle tracking, captures the essential non-local wave–particle interactions. One-dimensional EBW simulations verify the algorithm’s accuracy by demonstrating mode conversion from X-mode wave to EBW at the upper hybrid resonance and a strong cyclotron damping near the plasma core. Two-dimensional simulation reproduces the predicted short EBW wavelength and quantitatively matches the hot-plasma dispersion relation. This study demonstrates the fidelity of the hybrid solver for the electron cyclotron frequency range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

The Development of Kinetic and Radiation Hydrodynamics Modeling of Thermonuclear Burn Propagation in Isochoric p - 11 B Through the Support of the INFUSE Program

The report summarizes DOE INFUSE-supported work between HB11 Energy and the University of Rochester’s TriForce Institute to improve computational modeling of advanced fusion fuels, especially proton–boron-11 (p- 11 B). The project extended the TriForce particle-in-cell/Monte Carlo collision code to include physics needed for dense, high-temperature p- 11 B burn studies, including p- 11 B fusion reactions, three-alpha-particle reaction products, relativistic Coulomb collisions, large-angle nuclear scattering, bremsstrahlung radiation, inverse bremsstrahlung absorption, and photon transport. The upgraded models were verified against focused physics tests and against known deuterium–tritium burn behavior. The study then used one-dimensional spherical simulations to estimate the conditions required for thermonuclear burn propagation in isochoric p- 11 B fuel. The calculations found that burn propagation is possible in the model, but only under very extreme hot-spot conditions, such as about 7000 g/cm 3 at 500 keV or 9000 g/cm 3 at 300 keV for a 20-micron hot spot. These conditions are much more demanding than current demonstrated inertial confinement fusion hot spots. The report concludes that the INFUSE collaboration successfully advanced kinetic and radiation modeling capabilities for p- 11 B fusion and provided useful estimates of ignition requirements. However, the simulated fuel gains remain below what would be needed for practical inertial fusion energy, and further work is needed to reconcile differences among kinetic, radiation-hydrodynamic, and analytic models and to identify more achievable target designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Pseudocapacitive Titanium Oxynitride Nanowires for Ultrahigh Capacitance Supercapacitors

High-quality, multifunctional two-dimensional (2D) titanium oxynitide (TiNO) thin films and one-dimensional (1D) TiNO nanowires have been synthesized using a pulsed laser deposition, a simple, fast, and congruent evaporation method. First-principles calculations as a function of surface orientation and termination indicate that surface oxidation of TiNO nanowires can stabilize the (110) orientation observed experimentally. The specific capacitance value for the TiNO nanowire samples (2725 mF/cm 2 ) has been found to be nearly six times more than that of the TiNO thin film samples (400 mF/cm 2 ), which is attributed to the high packing density of TiNO nanowires over a given area. The nanowire samples have also been found to exhibit a significantly higher energy density (1.35 μWh/cm 2 ) than the TiNO thin-film samples (0.33 μWh/cm 2 ). Thus, the TiNO material system in thin-film and nanowire forms has been demonstrated to be a promising candidate for use as an electrode material in supercapacitors and other charge-storage applications.

capacitors↗

DOE OSTI2026

Ultrafast One-Dimensional Peierls-Distortion Dynamics in 1⁢T′−Re⁢S 2 Revealed by 4D Electron Microscopy

Rhenium disulfide (ReS 2 ), a prototypical 2D semiconductor with an anisotropic 1⁢T′ structure due to the pronounced Peierls distortion, has demonstrated great potential for polarization-dependent optoelectronics and photonics. Here, we report an ultrafast phase transition occurring within 1 ps, accompanied by a one-dimensional Peierls-distortion relaxation in 1⁢T′−ReS 2 revealed with combined 4D electron microscopy and time-dependent density functional theory calculations. Upon femtosecond laser pulse excitation, the Re-Re dimerization morphology rapidly transforms from a diamond cluster to zigzag chains and persists for several nanoseconds. Here, this ultrafast Peierls-distortion relaxation is further verified by transient changes in optical anisotropy via polarization-dependent transient absorption spectroscopy. Time-dependent density functional theory calculations attribute this novel phase transition to strong correlation between Peierls distortion and impulsive photoexcited carrier doping, predicting a transient band-gap collapse. This Letter opens up an exciting avenue for ultrafast control of Peierls-distortion-induced anisotropy and the metal-insulator transition in 1⁢T′−ReS 2 .

1T’-ReS2↗

DOE OSTI2025

Investigation of radiated-power for low aspect ratio fusion plasmas

Investigating radiated power in fusion plasmas is of utmost importance to understand the effect of undesired impurities, such as metals, in present devices, or also desired impurities, such as noble gasses, to purposefully radiate a large fraction of power in future devices. These studies are especially important for high Z impurities which will play a crucial role in future generation fusion pilot plants. In this work, we have developed a power radiation analysis module, which is used to investigate 2D distributions of impurity densities and radiated power asymmetries caused due to both plasma rotation and the cooling rate dependence on temperature profile for the cases of experimental NSTX plasmas and designed scenarios for the spherical tokamak advanced reactor (STAR), both being low aspect ratio tokamaks. Two different atomic databases have been tested during this work to study their impact on the radiated power distribution, especially for high Z impurities. Also in PRAM, self-consistent calculations of two-dimensional electron, main ion, and impurity ion densities are carried out using one-dimensional input density, temperature, and rotation profiles. In the case of NSTX, discharges with high rotation of ∼ 170 km s, measured with charge exchange recombination spectroscopy, have been investigated. Rotation-induced charge separation, leading to an electrostatic potential, is calculated iteratively to a self-consistent solution while testing high Z impurities to observe any 2D asymmetry in the core radiated power due to centrifugal forces. The STAR design, being much larger (R = 4 m), is projected to have a much lower rotation, and is shown to have low rotation-induced asymmetries, on the order of ten percent or less, between the low field and high field sides. However, another effect not due to rotation but to the dependence of impurity cooling rates on temperature can lead to radiation peaking off-axis, near the plasma edge. This effect is noticeable for argon in NSTX, for example, but can also be enhanced for certain impurities at much higher temperatures projected for STAR (T e0 ~ 32 keV), for example for undesired tungsten or possibly desired xenon.

NSTX↗

DOE OSTI2026

Towards dislocation-driven quantum interconnects

A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconductors and insulators by patterning spin qubits at dislocations, thus forming quasi one-dimensional lines of entangled point defects. To gain insight into the feasibility and control of dislocation-driven interconnects, we investigate the optical cycle and coherence properties of nitrogen-vacancy (NV) centers in diamond, in proximity of dislocations, using a combination of advanced first-principles calculations. We show that one can engineer spin defects with properties similar to those of their bulk counterparts, including charge stability and a favorable optical cycle, and that NV centers close to dislocations have much improved coherence properties. Finally, we predict optically detected magnetic resonance spectra that may facilitate the experimental identification of specific defect configurations. Our results provide a theoretical foundation for the engineering of one-dimensional arrays of spin defects in the solid state.

Materials science↗

DOE OSTI2026

Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal–Organic Framework

The efficient separation of alkane isomers with similar physicochemical properties remains a persistent challenge for the petrochemical industry. Adsorptive separation using metal− organic frameworks (MOFs) offers an energy-efficient alternative to conventional distillation. Herein, we report temperature swing discrimination of hexane isomers with different degrees of branching using MIL-120, a rigid aluminum pyromellitate-based MOF. MIL-120 features uniform one-dimensional channels with an aperture of ∼5.5 Å. At 30 °C, it selectively adsorbs linear and monobranched hexanes while excluding the dibranched isomer. Upon heating to 120 °C, both mono- and dibranched isomers are completely excluded, whereas linear hexane remains strongly adsorbed. Breakthrough experiments validate the temperature swing separation performance. Adsorption heat analysis combined with ab initio calculations provides a quantitative measure of distinct differences in adsorption enthalpies, binding energies, and diffusion barriers responsible for the observed separation efficiency, highlighting the potential of this MOF for efficient separation of alkane isomers via temperature swing adsorption.

Adsorption↗

DOE OSTI2025

Magnet-superconductor hybrid quantum systems: a materials platform for topological superconductivity

Magnet–superconductor hybrid (MSH) systems have recently emerged as one of the most significant developments in condensed matter physics. This has generated, in the last decade, a steadily rising interest in the understanding of their unique properties. They have been proposed as one of the most promising platforms for the establishment of topological superconductivity, which holds high potential for application in future quantum information technologies. Their emergent electronic properties stem from the exchange interaction between the magnetic moments and the superconducting condensate. Given the atomic-level origin of such interaction, it is of paramount importance to investigate new magnet–superconductor hybrids at the atomic scale. In this regard, scanning tunneling microscopy (STM) and spectroscopy are playing a crucial role in the race to unveil the fundamental origin of the unique properties of MSH systems, with the aim to discover new hybrid quantum materials capable of hosting topologically non-trivial unconventional superconducting phases. In particular, the combination of STM studies with tight-binding model calculations have represented, so far, the most successful approach to unveil and explain the emergent electronic properties of MSHs. The scope of this review is to offer a broad perspective on the field of MSHs from an atomic-level investigation point-of-view. The focus is on discussing the link between the magnetic ground state hosted by the hybrid system and the corresponding emergent superconducting phase. This is done for MSHs with both one-dimensional (atomic chains) and two-dimensional (atomic lattices and thin films) magnetic systems proximitized to conventional s-wave superconductors. We present a systematic categorization of the experimentally investigated systems with respect to defined experimentally accessible criteria to verify or falsify the presence of topological superconductivity and Majorana edge modes. The discussion will start with an introduction to the physics of Yu–Shiba–Rusinov bound states at magnetic impurities on superconducting surfaces. This will be used as a base for the discussion of magnetic atomic chains on superconductors, distinguishing between ferromagnetic, antiferromagnetic and non-collinear magnetic ground states. A similar approach will be used for the discussion of magnetic thin film islands on superconductors. Given the vast number of publications on the topic, we limit ourselves to discuss works which are most relevant to the search for topological superconductivity.

Majorana states↗

DOE OSTI2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K 3 ⁢Fe 2 ⁢Se 4

One-dimensional (1D) structures provide a unique platform to study the correlated quantum interactions and phase transitions such as unconventional magnetism and superconducting states. Here, we report that iron chalcogenide K 3 ⁢Fe 2 ⁢Se 4 exhibits an unusual block-type canted antiferromagnetic (AFM) order with a clear single chain quasi-1D structure, which is structurally different from the two-leg ladder BaFe 2 ⁢Se 3 , through both experimental measurements and density matrix renormalization group (DMRG) calculations. The narrow bandgap semiconductor K 3 ⁢Fe 2 ⁢Se 4 has a quasi-1D edge-shared FeSe4 tetrahedra chain structure and orders antiferromagnetically below 110 K. The magnetic moments couple antiferromagnetically along the quasi-1D chain direction of the 𝑏 axis and form an up-down-down-up (↑−↓−↓−↑)–like spin structure with a commensurate propagation vector 𝒌=⁢(0,0,0), where block-type spin ↑−↑ or ↓−↓ coupling are between the longer Fe-Fe bonds of the quasi-1D chain. DMRG results show that block antiferromagnetic state is stable in K 3 ⁢Fe 2 ⁢Se 4 and reveal that the block-ordered arrangement of Fe 2.5+ ions spins arise from the competition between ferromagnetic and AFM interaction in the presence of strong electronic correlation. Our research results not only report the discovery of a clear block-type canted antiferromagnetic structure in a real quasi-1D chain material but also provide a theoretical approach to understand the block-type antiferromagnetism in quasi-1D iron chalcogenides.

antiferromagnetism↗

DOE OSTI2025

Spinon excitations and spin correlations in the one-dimensional quantum magnet β -VOSO 4 probed by Raman spectroscopy

Fractionalized excitations such as spinons and anyons have emerged as a central theme in condensed matter physics with broad implications for superconductivity, quantum statistics, and quantum computation. The nearly ideal one-dimensional S = 1/2 system β-VOSO 4 without long-range order down to 85 mK provides a promising platform to experimentally explore such fractionalized excitations. Here, we employ Raman spectroscopy to probe magnetic excitations and the evolution of spin correlations in β-VOSO 4 . Spinon signatures are found along the chain direction, evidenced by a broad, gapless scattering continuum at low temperatures. The temperature dependence of the spinon spectral weight aligns considerably with numerical density matrix renormalization group calculations. By comparing the experimental spinon spectral weight with calculated results and evaluating the associated quantum Fisher information (QFI) therefrom, we observe a steep increase in QFI upon cooling, indicating rapidly growing correlation lengths. Our study showcases QFI as a probe of spin correlations in quantum magnets.

Wulferding, Dirk [Sejong Univ., Seoul (Korea, Repu↗

DOE OSTI2026

Pseudo–Jahn–Teller Distortion in a One-Dimensional π-Conjugated Polymer

Structural distortions in low-dimensional π-conjugated systems profoundly influence their electronic properties, but the control of such behavior in laterally extended systems remains challenging. Here, in this study, we demonstrate that a one-dimensional conjugated polymer─ poly -(difluorenoheptalene-ethynylene) (PDFHE)─undergoes a pronounced out-of-plane backbone distortion, equivalent to a spontaneous symmetry breaking (SSB) of its mirror symmetry. We synthesized PDFHE on noble metal surfaces and characterized its structure and electronic states using low-temperature scanning tunneling microscopy (STM). Rather than adopting a planar, high-symmetry conformation, PDFHE relaxes into nonplanar isomers stabilized by a pseudo–Jahn–Teller (PJT) distortion having mirror-odd out-of-plane character. The distortion lowers the total energy and increases the band gap, providing a concise rationale for the observed symmetry breaking. Density functional theory calculations corroborate these findings, providing a microscopic explanation for the SSB. Our results show that even in mechanically robust extended π-systems, subtle electron–lattice coupling can spontaneously drive significant structural rearrangements, even in mechanically robust extended π-systems.

conformation↗

DOE OSTI2025

Incommensurate Transverse Peierls Transition and Signature of Chiral Charge Density Wave in EuAl 4

In one-dimensional quantum materials, electrons and lattices can undergo a Peierls transition, a translational symmetry-breaking instability traditionally understood through electron coupling to longitudinal acoustic phonons. Recently, this paradigm has been revised in topological semimetals, where transverse acoustic phonons couple to p-orbital electrons, giving rise to a transverse Peierls transition. Importantly, transverse Peierls transition-induced distortions can further break mirror or inversion symmetries, producing nematic or chiral charge density waves. Here, we report the experimental identification of an incommensurate transverse Peierls transition in EuAl 4 . Using meV-resolution inelastic x-ray scattering, we observe complete softening of a transverse acoustic phonon upon cooling, while the longitudinal acoustic mode remains unaffected. First-principles calculations reveal that the transverse Peierls transition wavevector coincides with a charge susceptibility peak connecting nested Dirac bands. Second harmonic generation confirms mirror symmetry breaking, supporting a chiral charge density wave stabilized by the transverse Peierls transition.

36 MATERIALS SCIENCE↗

DOE OSTI2026

JIMWLK on a quantum computer

We propose a method for solving the Jalilian-Marian-Iancu-McLerran-Weigert-Leonidov-Kovner (JIMWLK) evolution equation on quantum computers. Our approach exploits the reformulation of the JIMWLK equation as a Lindblad master equation governing the rapidity evolution of the hadronic density matrix, as established in prior work. To render the problem tractable for quantum simulation, we introduce several approximations: the two-dimensional transverse plane is reduced to a one-dimensional radial lattice by assuming azimuthal symmetry of the jump operators; the gauge group is restricted to SU(2); and the infinite Wilson lines of the JIMWLK equation are replaced by finite Wilson links along the light-cone direction. The resulting bosonic Hilbert space is truncated using the electric field basis familiar from Hamiltonian lattice gauge theory, with states restricted to angular momenta 𝑗 ≤ 𝑗 max . We derive the matrix elements of the JIMWLK Lindblad jump operators in this basis. As a benchmark, we demonstrate rapid convergence of the fundamental dipole expectation value with 𝑗 max for both pure and mixed Gaussian initial density matrices. For the simplest truncation, 𝑗 max =1/2, we implement the Lindblad evolution using a quantum simulation algorithm verified with the Qiskit statevector simulator by decomposing the non-unitary evolution operator into a linear combination of unitaries. This work establishes a concrete pathway toward quantum simulation of high-energy quantum chromodynamics evolution equations, with direct relevance to the physics program of the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗