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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Field–potential finite-difference time-domain (FiPo FDTD) technique for computational electromagnetics

Modeling light–matter interactions at the nanoscale requires accurate handling of coupled quantum and electromagnetic systems. This coupling requires information about the electric scalar potential Φ and the magnetic vector potential A, which are not typically calculated in standard computational electromagnetics implementations. To that end, we have developed a field–potential finite-difference time-domain (FiPo FDTD) algorithm, which solves a set of first-order equations for Φ and A alongside equations for the electric and magnetic fields E and H. The FiPo Basic code is essentially conventional FDTD, but with an added module that calculates the potentials. The FiPo Hybrid code self-consistently calculates both fields and potentials and is particularly suitable for coupling with quantum electronic transport solvers because it can be sourced by the potentials themselves. To terminate the domain and mimic infinite space, we have derived and implemented a convolutional perfectly matched layer (CPML) absorbing boundary condition for FiPo FDTD whose performance is on par with state-of-the-art CPMLs for standard FDTD. We present FiPo simulation results on several example systems.

Avazpour, L. [University of Wisconsin-Madison, WI ↗
DOE OSTI2024

Improved thermal resummation for multi-field potentials

The resummation of large thermal corrections to the effective potential is mandatory for the accurate prediction of phase transitions. We discuss the accuracy of different prescriptions to perform this resummation at the one- and two-loop level and point out conceptual issues that appear when using a high-temperature expansion at the two-loop level. Moreover, we show how a particular prescription called partial dressing, which does not rely on a high-temperature expansion, consistently avoids these issues. We introduce a novel technique to apply this resummation method to the case of multiple mixing fields. Our approach significantly extends the range of applicability of the partial dressing prescription, making it suitable for phenomenological studies of beyond the Standard Model extensions of the Higgs sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The Linear Collider Facility (LCF) at CERN

In this paper we outline a proposal for a Linear Collider Facility as the next flagship project for CERN. It offers the opportunity for a timely, cost-effective and staged construction of a new collider that will be able to comprehensively map the Higgs boson's properties, including the Higgs field potential, thanks to a large span in centre-of-mass energies and polarised beams. A comprehensive programme to study the Higgs boson and its closest relatives with high precision requires data at centre-of-mass energies from the Z pole to at least 1 TeV. It should include measurements of the Higgs boson in both major production mechanisms, ee -> ZH and ee -> vvH, precision measurements of gauge boson interactions as well as of the W boson, Higgs boson and top-quark masses, measurement of the top-quark Yukawa coupling through ee ->ttH, measurement of the Higgs boson self-coupling through HH production, and precision measurements of the electroweak couplings of the top quark. In addition, ee collisions offer discovery potential for new particles complementary to HL-LHC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Luminescent Materials for the Detection of Economically Critical Metals in Harsh Environments

Renewable energy technologies used for electric vehicles and wind turbines are heavily reliant upon metals, such as rare earth elements, cobalt, lithium, and nickel. Indeed, there are 50 minerals that are currently considered “economically critical” by the 2022 United States Geological Survey. With anticipated global adoption of renewable energy technologies, producing sufficient metals to meet this demand presents a significant challenge, particularly due to the current monopolistic market for many of these metals. The production of metals from unconventional sources, such as coal utilization byproducts, is one of many promising strategies to boost domestic supply. However, sensitive, rapid, and inexpensive characterization technologies are needed to minimize production costs associated with metals prospecting and processing. Photoluminescence-based sensing techniques are particularly intriguing due to their potential for low cost and portability, coupled with high sensitivity and selectivity. This presentation focuses on the development of high-performance sensing materials for a range of critical metals, including metal-organic frameworks capable of sensitizing detection of parts-per-billion concentrations of six different rare earth elements, nanoparticles that can detect down to 600 parts-per-billion levels of cobalt, and thin films that sense aluminum down to 120 parts-per-billion. These materials are highly selective, capable of withstanding low pH conditions, and provide a response within minutes. Importantly, each sensing material is integrated with a custom-built, fully portable fiber-optic spectrometer for potential field deployment, providing significant cost savings over commercial instruments, along with potential advantages such as material regeneration for use across multiple sensing cycles and solvent removal for enhanced emission signal. These results highlight the exciting potential of luminescence platforms as cost-effective alternatives for metals characterization.

Crawford, Scott↗
DOE OSTI2024

Advocating Feedback Control for Human-Earth System Applications

This paper proposes a feedback control perspective for Human-Earth Systems (HESs) which essentially are complex systems that capture the interactions between humans and nature. Recent attention in HES research has been directed towards devising strategies for climate change mitigation and adaptation, aimed at achieving environmental and societal objectives. However, existing approaches heavily rely on HES models, which inherently suffer from inaccuracies due to the complexity of the system. Moreover, overly detailed models often prove impractical for optimization tasks. We propose a framework inheriting from feedback control strategies the robustness against model errors, because inaccuracies are mitigated using measurements retrieved from the field. The framework comprises two nested control loops. The outer loop computes the optimal inputs to the HES, which are then implemented by actuators controlled in the inner loop. Potential fields of applications are also identified and a numerical example is provided.

biological system modeling↗
DOE OSTI2025

On Alfvénic turbulence of solar wind streams observed by Solar Orbiter during March 2022 perihelion and their source regions

It has been recently accepted that the standard classification of the solar wind solely according to flow speed is outdated, and particular interest has been devoted to the study of the origin and evolution of so-called Alfvénic slow solar wind streams and to what extent such streams resemble or differ from fast wind. In March 2022, Solar Orbiter completed its first nominal phase perihelion passage. During this interval, it observed several Alfvénic streams, allowing for characterization of fluctuations in three slow wind intervals (AS1-AS3) and comparison with a fast wind stream (F) at almost the same heliocentric distance. This work makes use of Solar Orbiter plasma parameters from the Solar Wind Analyzer (SWA) and magnetic field measurements from the magnetometer (MAG). The magnetic connectivity to the solar sources of selected solar wind intervals was reconstructed using a ballistic extrapolation based on measured solar wind speed down to the (spherical) source surface at 2.5 R s below which a potential field extrapolation was used to map back to the Sun. The source regions were identified using SDO/AIA observations. A spectral analysis of in situ measured magnetic field and velocity fluctuations was performed to characterize correlations, Alfvénicity, normalized cross-helicity, and residual energy in the frequency domain as well as intermittency of the fluctuations and spectral energy transfer rate estimated via mixed third-order moments. A machine learning technique was used to separate proton core, proton beam, and alpha particles and to study v − b correlations for the different ion populations in order to evaluate the role played by each population in determining the Alfvénic content of solar wind fluctuations. The comparison between fast wind and Alfvénic slow wind intervals highlights the differences between the two solar wind regimes: The fast wind is characterized by larger amplitude fluctuations, and magnetic and velocity fluctuations are closer to equipartition of energy. In fact the Alfvénic slow wind streams appear to be on a spectrum of wind types, with AS1, originating from open field lines neighboring active regions and displaying similarities with the fast wind in terms of fluctuation amplitude and turbulence characteristics, but not with respect to the alpha particles and proton beams. The other two slow streams differed both in their sources as well as plasma characteristics, with AS2 coming from the expansion of a narrow coronal hole corridor and AS3 from a region straddling a pseudostreamer. The latter displayed the coldest and highest density but the slowest stream with the smallest fluctuation amplitude and greatest magnetic energy excess. It also showed the largest scatter in proton beam speeds and the greatest difference in speed between proton beam and alpha particles. This study shows how the old fast–slow solar wind dichotomy, already called into question by the observations of slower Alfvénic solar wind streams, should further be refined, as the Alfvénic slow wind, originating in different solar wind regions, show significant differences in density, temperature, and proton and alpha-particle properties in the inner heliosphere. The observations presented here provide the starting point for a better understanding of the origin and evolution of different solar wind streams as well as the evolving turbulence contained within.

magnetohydrodynamics (MHD)↗
DOE OSTI2026

Search for active and inactive ion insertion sites in organic crystalline materials

The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of these atomic (and ionic) sites in an organic crystal is challenging, especially when the element has low X-ray scattering power, such as lithium (Li) and hydrogen, which are difficult to detect by powder X-ray diffraction. First-principles calculations, exemplified by density functional theory (DFT), are very practical for confirming the relative stability of ion positions in materials. However, the lack of effective strategies to identify ion sites in these organic crystalline frameworks renders this task extremely challenging. This work presents two algorithms: the (i) efficient location of ion insertion sites from extrema in electrostatic local potential and charge density (ELIISE), and the (ii) ElectRostatic InsertioN (ERIN), which leverage charge density and electrostatic potential fields accessed from first-principles calculations, combined with the Simultaneous Ion Insertion and Evaluation (SIIE) workflow. SIIE inserts all ions simultaneously—to determine ion positions in organic crystals. We demonstrate that these methods accurately reproduce known ion positions in 16 organic materials and identify previously overlooked low-energy sites in tetralithium 2,6-naphthalenedicarboxylate (Li4NDC), an organic electrode material, highlighting the importance of inserting all ions simultaneously, as in the SIIE workflow. These algorithms are also integrated with off-the-shelf machine learning potentials, yielding promising results comparable to first-principles findings.

Gopidi, Harshan Reddy [Argonne National Laboratory↗
DOE OSTI2025

High order interpolation of magnetic fields with vector potential reconstruction for particle simulations

We propose a method for interpolating divergence-free continuous magnetic fields via vector potential reconstruction using Hermite interpolation, which ensures high-order continuity for applications requiring adaptive, high-order ordinary differential equation (ODE) integrators, such as the Dormand-Prince method. The method provides C(m) continuity and achieves high-order accuracy, making it particularly suited for particle trajectory integration and Poincaré section analysis under optimal integration order and timestep adjustments. Through numerical experiments, we demonstrate that the Hermite interpolation method preserves volume and continuity, which are critical for conserving toroidal canonical momentum and magnetic moment in guiding center simulations, especially over long-term trajectory integration. Furthermore, we analyze the impact of insufficient derivative continuity on Runge-Kutta schemes and show how it degrades accuracy at low error tolerances, introducing discontinuity-induced truncation errors. Lastly, we demonstrate performant Poincaré section analysis in two relevant settings of field data collocated from finite element meshes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Self-potential tomography preconditioned by particle swarm optimization—Self-potential monitoring and streamflow data acquired March 26–September 14, 2023 at East Fork Poplar Creek near Oak Ridge Tennessee

This data release contains self-potential (SP) monitoring data measured on the flood plain of East Fork Poplar Creek (East Fork) in Oak Ridge, Tennessee and streamflow data measured at streamgage EFK5.4 about 310 meters upstream from the SP monitoring site. Additionally, forward and inverse numerical modeling scripts used to model the electrical-potential field on the East Fork flood plain are provided. SP monitoring data included in this data release were measured at 39 different data-collection points on the east flood plain; 30 points were spaced 3-m apart along an 87-m profile parallel to the edge of the streambank, and 9 points were spaced 5-m apart along a 40-m profile approximately perpendicular to the streambank. The two profiles of SP data-collection points intersected at the approximate midpoint of the profile parallel to the streambank. Transient voltages were measured at each data-collection point every 60 seconds between 16:13 Eastern Standard Time (EST) on March 26, 2023, and 11:41 EST on September 14, 2023. Streamflow data included in this data release overlap the time-period of self-potential monitoring and were measured every 900 seconds between 16:23 on March 26, 2023, and 23:53 on September 14, 2023.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Molecular dynamics simulations of reflection and sputtering behavior of boron under deuterium ion irradiation

Boronization is a commonly used method of wall conditioning in fusion reactors. The application of boron films to the plasma-facing materials results in enhanced plasma performance due to the reduction of intrinsic impurities. This is primarily driven by a reduction in oxygen content that is chemically trapped in the boron film. The reactive nature of these boron films also raises questions concerning interactions with hydrogen isotopes. In this work, boron-deuterium interactions were studied using molecular dynamics (MD). Reactive force field potentials were used to model the chemical interactions between B and D. An amorphous boron substrate was irradiated by D atoms at varying incident energies, 10 eV < E i < 150 eV and angles, 0° < α < 85°. The reflection probability was calculated and compared to results from the commonly-used binary collision approximation (BCA) method. This comparison found that the BCA underestimated the reflection probability at E i < 35 eV and α > 45 ∘ . The source of this discrepancy was found to be the surface binding energy model. The BCA calculation with an isotropic surface binding energy model was more closely aligned to the MD result. This, in combination with a correction function based on the MD results allows for corrections to the reflection probability of deuterium impinging on boron surfaces. The sputtering of the substrate material was also studied. While this study did not contain sufficient events to quantitatively describe the sputtering behavior, some qualitative results emerged: namely, chemical sputtering of B and D-containing molecules (BD, BD 2 , BD 3 ) at low ( < 20 eV) incident deuterium energies. This result suggests that chemical sputtering could be a significant factor in limiting boron coating lifetime when exposed to lower ion energies, such as those in detached plasmas. The results show that chemical interactions should be taken into account when modeling the interactions between D ions and B surfaces.

Boron↗
DOE OSTI2025

Prediction of L⁢i 3 ⁢F⁡e 8 ⁢B 8 compound with rapid one-dimensional ion diffusion channels

Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of L⁢i 3 ⁢F⁡e 8 ⁢B 8 , featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in L⁢i 3 ⁢F⁡e 8⁢ B 8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in L⁢i 3 ⁢F⁡e 8 ⁢B 8 can be explained by the Frenkel–Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of L⁢i 3 ⁢F⁡e 8 ⁢B 8 make it a promising conductive additive for battery materials. Furthermore, an external magnetic field can further manipulate the properties of this material due to its predicted itinerant ferromagnetism, which also offers a platform for exploring spin-dependent phenomena.

1-dimensional systems↗
DOE OSTI2025

Magnetic and quadrupole coupling emerging in NdB 4 with geometrically frustrated orthogonal antiferromagnetic dimer

Unusual successive order in NdB 4 with the frustrated Shastry-Sutherland lattice was investigated by means of inelastic neutron scattering. Here, we found that the pseudoquartet with |±5/2⟩ and |±7/2⟩ in the paramagnetic state splits into four levels in the magnetically ordered states. The observed spectra are in good agreement with the 𝑓-electron states obtained from the on-site Hamiltonian with the magnetic interaction ⟨𝐽 𝑥 ⟩ ⁢𝐽 𝑥 , the coupling of 𝐽 𝑥 with quadrupole 𝑂 𝑧⁢𝑥 , and the crystalline electric field potential. The 𝑓-electron states reproduce the temperature dependences of the in-plane moment 𝑚 ⊥ = ⟨𝐽 𝑥 ⟩, which is the primary order parameter, and a weakly induced 𝑚 𝑐 = ⟨𝐽 𝑧 ⟩ as the secondary order parameter. The magnetic-quadrupole coupling emerges and plays an essential role under the geometrical frustration, where the Heisenberg interactions are canceled out.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper III: Cosmological Structure and Predictions

This paper develops the cosmological consequences of the replication-driven cosmogenesis framework introduced in Paper I and the emergent geometric structure established in Paper II. After the replication epoch freezes out, the coherent sector occupies a finite spectral band and contains a population of excited states. The relaxation of these excited coherent configurations does not produce coherent radiation; instead, all released energy flows into the incoherent substrate, where the randomizer acts as a rapid phase-scrambling mechanism. This process generates an effectively thermal radiation bath, providing a natural reheating mechanism that requires neither inflaton oscillations nor scalar-field potentials, and can be contrasted with standard scenarios of nonperturbative reheating dynamics. Subsequent symmetry-breaking transitions in the coherent vacuum inject additional radiation, yielding a multi-stage thermal history with well-defined energy transfers. We derive the effective equations of state for each component—the cosmological vacuum, the coherent vacuum, and the radiation bath—and show how their interplay produces an FRW-like expansion. The discrete sequence of coherent-state relaxations imprints a distinctive multi-peaked stochastic gravitational-wave background, whose spectral structure reflects the underlying hierarchy of coherent frequencies. Potential observational signatures in the LISA and mid-band frequency ranges are highlighted, providing concrete avenues to test this replication-based cosmological framework in the context of standard cosmological gravitational-wave backgrounds and LISA-oriented forecasts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Modular 512-Channel Neural Signal Acquisition ASIC for High-Density 4096 Channel Electrophysiology

The complexity of information processing in the brain requires the development of technologies that can provide spatial and temporal resolution by means of dense electrode arrays paired with high-channel-count signal acquisition electronics. In this work, we present an ultra-low noise modular 512-channel neural recording circuit that is scalable to up to 4096 simultaneously recording channels. The neural readout application-specific integrated circuit (ASIC) uses a dense 8.2 mm × 6.8 mm 2D layout to enable high-channel count, creating an ultra-light 350 mg flexible module. The module can be deployed on headstages for small animals like rodents and songbirds, and it can be integrated with a variety of electrode arrays. The chip was fabricated in a TSMC 0.18 µm 1.8 V CMOS technology and dissipates a total of 125 mW. Each DC-coupled channel features a gain and bandwidth programmable analog front-end along with 14 b analog-to-digital conversion at speeds up to 30 kS/s. Additionally, each front-end includes programmable electrode plating and electrode impedance measurement capability. We present both standalone and in vivo measurements results, demonstrating the readout of spikes and field potentials that are modulated by a sensory input.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Holographic Constraints on the String Landscape

We show that holography imposes strong and general constraints on scalar field potentials in the string landscape, determined by the asymptotic structure of the underlying spacetime. Applying these holographic consistency conditions, we identify broad classes of scalar potentials that are incompatible with a well-defined dual description. These include potentials with extended plateaus, excessively steep or shallow asymptotics, certain zero crossings, and specific alignments of stable AdS minima in moduli space. In particular, making the standard assumption that the CFT dual to a stable AdS vacuum must be realized as a worldvolume theory of a brane in string theory, we show that the brane selects an infinite-distance limit in moduli space where parametric scale separation is forbidden. Furthermore, the steepness and positivity of the potential are restricted in that infinite distance direction. We also find that requiring the validity of the effective theory in the future vacuum, a natural holographic criterion, automatically enforces the Trans-Planckian Censorship Conjecture (TCC) for classical cosmological solutions with positive potentials. Taken together, these constraints exclude the leading proposals to realize scale-separated AdS vacua and metastable de Sitter vacua in the string theory landscape such as DGKT and KKLT.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2024

Electrochemical grand potential-based phase-field simulation of electric field-assisted sintering

Here, an electrochemical grand potential functional was proposed to describe the sintering of an ionic ceramic green body. The resultant phase-field description enables simulation of the consolidation of an arbitrary number of granular particles and their interactions with the surrounding void phase. The model includes the effects of charged vacancies and the associated interactions between internal and applied electric fields. Defect segregation to grain boundaries is also accounted for, as well as enhanced interfacial defect mobilities. The model was parameterized for Y 2 O 3 . Simulations of two-particle systems showed that the applied electric field had an increasingly important impact on neck growth as particle size increased. A sudden rapid increase in temperature occurred for larger field strengths, which has been reported to be correlated to the onset of a flash event in flash sintering. Simulations of many particles showed that internal heat generation by Joule heating was localized at particle–particle contacts (grain boundaries), even though their conductivities were lower than nearby internal particle-void interfaces. A percolative path for ionic charge across the green body and the ceramic sintered solid was thus defined, accelerating the Joule heating process as the porosity of the green body is removed.

36 MATERIALS SCIENCE↗