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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

DONKEY: A Flexible and Accurate Algorithm for Clustering

We propose an accurate clustering algorithm suitable for the varied and multidimensional data sets that correspond to temporal snapshots from on-the-fly nonadiabatic trajectory-based simulations of photoexcited dynamics. The algorithm approximates the underlying probability density function using variable kernel density estimation, with local maxima corresponding to cluster centers. Each data point is then assigned to one of the maxima by employing a maximization procedure. Finally, clusters artificially separated by minor fluctuations in the probability density are merged. The algorithm does not require parameter tuning, which ensures flexibility and reduces the risk of bias. It is tested on several synthetic data sets, where it consistently outperforms conventional clustering algorithms. As a final example, the algorithm is applied to the excited dynamics of the norbornadiene ⇌ quadricyclane (C 7 H 8 ) molecular photoswitch, demonstrating how distinct reaction pathways can be identified.

algorithms↗
DOE OSTI2025

Charges on a suspended silicon nitride membrane under a high-energy electron beam

Thin silicon nitride (SiN x ) membranes are widely used in gas and liquid phase transmission electron microscopy (TEM) and as phase plates to enhance imaging contrast. SiN x contains trap sites for both positive and negative charges, which can be manipulated by high-energy electron irradiation, external potential biasing, or light exposure. Charge accumulation on the membrane can significantly affect in situ TEM processes, including chemical and electrochemical reactions, nanoparticle dynamics, and catalytic activity, or introduce unwanted phase shifts when used as a phase plate. Here, in this study, charge accumulation on suspended SiN x membranes was investigated using off-axis electron holography combined with model-free charge analysis, supported by custom finite element analysis (FEA) simulations. An average residual positive charge density of approximately 2.8 × 10 −4 C m −2 was measured. Localized and stable regions of both positive and negative charges were identified on the membrane. The global positive and localized positive/negative charges give rise to strong electric fields and electroosmotic slip velocities at the membrane surface, which are sufficient to induce non-Brownian particle behavior and directional fluid flow, offering a physical explanation for previously observed anomalies in particle dynamics, nucleation, and growth during gas and liquid phase TEM experiments. These results provide a benchmark for understanding charge behavior at SiNx interfaces in gas and liquid phase TEM. Furthermore, the FEA simulations establish a framework for future investigations into charge distribution, electrostatic potentials, and electrical double layers at solid–liquid interfaces, particularly in complex geometries and chemically dynamic environments.

Suspended silicon↗
DOE OSTI2024

Simulation of gas mixture dynamics in a pipeline network using explicit staggered-grid discretization

Here we develop an explicit staggered finite difference discretization scheme for simulating the transport of highly heterogeneous gas mixtures through pipeline networks. This study is motivated by the proposed blending of hydrogen into natural gas pipelines to reduce end use carbon emissions while using existing pipeline systems throughout their planned lifetimes. Our computational method accommodates an arbitrary number of constituent gases with very different physical properties that may be injected into a network with significant spatiotemporal variation. In this setting, the gas flow physics are highly location- and time- dependent, so that local composition and nodal mixing must be accounted for. The resulting conservation laws are formulated in terms of pressure, partial densities and flows, and volumetric and mass fractions of the constituents. We include non-ideal equations of state that employ linear approximations of gas compressibility factors, so that the pressure dynamics propagate locally according to a variable wave speed that depends on mixture composition and density. We derive compatibility relationships for network edge boundary values that are more complex than for a homogeneous gas. The simulation method is evaluated on initial boundary value problems for a single pipe and a small network, is cross-validated with a lumped element simulation, and used to demonstrate a local monitoring and control policy for maintaining allowable concentration levels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Machine Learning a Simple Interpretable Short-Range Potential for Silica

A wide array of models, spanning from computationally expensive ab initio methods to a spectrum of force-field approaches, have been developed and employed to probe silica polymorphs and understand growth processes and atomic-level dynamical transitions in silica. However, the quest for a model capable of making accurate predictions with high computational efficiency for various silica polymorphs is still ongoing. Recent developments in short-range machine-learned models, such as GAP and NNPScan, have shown promise in providing reasonable descriptions of silica, but their computational cost remains high compared to force fields such as BKS which are based on simple interpretable functional forms. Here, in this study, we build on the recent success of our reinforcement learning (RL) workflow to derive a new set of optimal parameters for a promising short-range BKS-based model proposed by Soules. We use RL to navigate the eight-dimensional parameter space of the Soules potential using an experimental training data set that includes both local and global structural features from approximately 21 experimentally realized silica polymorphs, including high density phases and porous zeolites. We compare the performance of our machine-learned ML-Soules model with other high quality models including our recent machine-learned parametrization of BKS (ML-BKS), a machine-learned potential (GAP), as well as predictions of ab initio calculations with the highly fidelity SCAN functional. The ML-Soules accurately captures the relative energetic ordering of various polymorphs as well as their structural features at a significantly reduced computational expense. The ML-Soules model also reasonably captures the structure, density, and elastic constants of quartz, as well as metastable silica polymorphs. We further discuss the limitations of the Soules functional form and propose potential enhancements, including the incorporation of additional three-body terms and/or the utilization of different short-ranged functional forms to achieve greater accuracy for both global and local features in the modeling of silica while retaining low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy , we investigate approximate FEs and DEs in neutral water clusters containing up to 20 monomers, charged water clusters, and alkali- and halide-water clusters. Our proxy for the exact density is r 2 SCAN 50, a 50% global hybrid of exact exchange with r 2 SCAN, which may be less correct than r 2 SCAN for the compact water monomer but importantly more correct for long-range electron transfers in the noncompact water clusters. We show that SCAN makes substantially larger FEs for neutral water clusters than r 2 SCAN, while both make essentially the same DEs. Unlike the case for barrier heights, these FEs are small in a relative sense and become large in an absolute sense only due to an increase in cluster size. SCAN@HF, short for SCAN evaluated on the Hartree–Fock (HF) density, produces a cancellation of errors that makes it chemically accurate for predicting the absolute binding energies of water clusters. Likewise, adding a long-range dispersion correction to r 2 SCAN@HF, as in the composite method HF-r 2 SCAN-DC4, makes its FE more negative than in r 2 SCAN@HF, permitting a near-perfect cancellation of FE and DE. r 2 SCAN by itself (and even more so, r 2 SCAN evaluated on the r 2 SCAN 50 density), is almost perfect for the energy differences between water hexamers, and thus probably also for liquid water away from the boiling point. Thus, the accuracy of composite methods like SCAN@HF and HF-r 2 SCAN-DC4 is not due to the HF density being closer to the exact density, but to a compensation of errors from its greater degree of localization. We also give an argument for the approximate reliability of this unconventional error cancellation for diverse molecular properties. Lastly, we confirm this unconventional error cancellation for the SCAN description of the water trimer via Kohn–Sham inversion of the CCSD(T) density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Orientation-dependent structural properties during growth and growth mechanism of CoO films

The orientation-dependent local structural properties of CoO films on sapphire substrates during growth were investigated through linearly-polarized extended X-ray absorption fine structure (EXAFS) measurements. Specifically, CoO(1 1 1) and (100) crystals with a rock-salt structure (Fm3m) were epitaxially grown on alpha-Al2O3(0001) and (1012) substrates, respectively, at 700 degrees C using a radio-frequency sputtering system. The local structural properties of CoO films in the in-plane and out-of-plane orientations were quantitatively determined using linearly-polarized EXAFS at the Co K-edge during growth. The EXAFS analysis revealed that during the initial stages of growth, the local structural properties exhibit significant differences compared to thick films, with short atomic distances and large (small) Debye-Waller factors observed in the out-of-plane (in-plane) orientations. The local structural strain mostly diminished when approximately 20 CoO layers accumulated on the substrate. Density functional theory (DFT) calculations further supported these findings by confirming that cobalt atoms initially form stable bonds with the sapphire surface, leading to the simultaneous growth of oxygen and cobalt layers in a coordinated manner through layer-by-layer growth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum real-time evolution of entanglement and hadronization in jet production: Lessons from the massive Schwinger model

The possible link between entanglement and thermalization, and the dynamics of hadronization are addressed by studying the real-time response of the massive Schwinger model coupled to external sources. This setup mimics the production and fragmentation of quark jets, as the Schwinger model and quantum chromodynamics (QCD) share the properties of confinement and chiral symmetry breaking. By using simulations of quantum dynamics on classical hardware, we study the entanglement between the produced jets, and observe the growth of the corresponding entanglement entropy in time. This growth arises from the increased number of contributing eigenstates of the reduced density matrix with sufficiently large and close eigenvalues. We also investigate the physical nature of these eigenstates, and find that at early times they correspond to fermionic Fock states. We then observe the transition from these fermionic Fock states to mesonlike bound states as a function of time. In other words, we observe how hadronization develops in real time. At late times, the local observables at midrapidity (such as the fermion density and the electric field) approach approximately constant values, suggesting the onset of equilibrium and approach to thermalization. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Estimating Electron Temperature and Density Using Van Allen Probe Data: Typical Behavior of Energetic Electrons in the Inner Magnetosphere

Abstract The Earth's inner magnetosphere contains multiple electron populations influenced by different factors. The cold electrons of the plasmasphere, warm plasma that contributes to the ring current, and the relativistic plasma of the radiation belts often seem to behave independently. Using omni‐directional flux and energy measurements from the HOPE and Magnetic Electron Ion Spectrometer instruments aboard the Van Allen Probes, we provide a detailed density and temperature description of the inner magnetosphere, offering a comprehensive statistical analysis of the entire Van Allen Probe era. While number density and temperature data at geosynchronous orbit are available, this study focuses on the warm plasma in the inner magnetosphere . Values of density and temperature are extracted by fitting energy and phase space density to obtain the distribution function. The fitted distributions are related to the zeroth and second moments to estimate the number density and temperature. Analysis has indicated that a two Maxwellian fit is sufficient over a wide range of and that there are two independent plasma populations. The more energetic population has a median number density of approximately and a temperature of around 130 keV, with a temperature peak observed between L * = 4 and L * = 4.5. This population is relatively uniform in magnetic local time (MLT). In contrast, the less energetic warm electron population has a median number density of about and a temperature of 7.4 keV. Strong statistical trends in density and temperature across both L * and MLT are presented, along with potential sources driving these variations.

58 GEOSCIENCES↗
DOE OSTI2025

Catastrophic Cooling Instability in Optically Thin Plasmas

The solar corona is the prototypical example of a low-density environment heated to high temperatures by external sources. The plasma cools radiatively, and because it is optically thin to this radiation, it becomes possible to model the density, velocity, and temperature structure of the system by modifying the MHD equations to include an energy source term that approximates the local heating and cooling rates. The solutions can be highly inhomogeneous and even multiphase because the well-known linear instability associated with this source term, thermal instability, leads to a catastrophic heating and cooling of the plasma in the nonlinear regime. Here we show that there is a separate, much simpler linear instability accompanying this source term that can rival thermal instability in dynamical importance. The stability criterion is the isochoric one identified by Parker (1953), and we demonstrate that cooling functions derived from collisional ionization equilibrium are highly prone to violating this criterion. If catastrophic cooling instability can act locally in global simulations, then it is an alternative mechanism for forming condensations, and due to its nonequilibrium character, it may be relevant to explaining a host of phenomena associated with the production of cooler gas in hot, low density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Development of local hybrid density functionals to treat self-interaction error and many-electron effects

The goal of this project was to improve density functional theory (DFT) for systems where conventional semilocal approximations are limited by self-interaction error (SIE) and by near-degeneracy or strong many-electron effects. While DFT remains the only broadly practical first-principles framework for large-scale materials simulations, its predictive accuracy is often challenged in situations involving stretched bonds, charge transfer, transition-metal chemistry, magnetic couplings, band gaps, and correlated electronic states. This project addressed these limitations by developing physically grounded and numerically robust exchange–correlation functionals that retain the efficiency of modern DFT while extending its predictive scope.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploring interlayer coupling in the twisted bilayer PtTe 2

We have investigated interlayer interactions in the bilayer PtTe 2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals–DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21 . 79 ∘ twisted bilayer PtTe 2 , affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Model-free Rayleigh weight from x-ray Thomson scattering measurements

X-ray Thomson scattering (XRTS) has emerged as a powerful tool for the diagnostics of matter under extreme conditions. In principle, it gives one access to important system parameters such as the temperature, density, and ionization state, but the interpretation of the measured XRTS intensity usually relies on theoretical models and approximations. In this context, a key property is given by the Rayleigh weight that describes the electronic localization around the ions. Here, we show that it is possible to extract the Rayleigh weight directly from the experimental data without the need for any model calculations or simulations. As a practical application, we consider an experimental measurement of strongly compressed Be at the National Ignition Facility [Döppner et al., Nature 618, 270–275 (2023)]. We demonstrate that experimental results for the Rayleigh weight open up new avenues for the interpretation of XRTS experiments by matching the measurement with ab initio simulations such as density functional theory or path integral Monte Carlo. Interestingly, this new procedure leads to significantly lower density compared to previously used chemical models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Tunable noninteracting free-energy density functionals for high-energy-density physics applications

In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors

Multi-material, multi-layered systems such as AlGaN/GaN high electron mobility transistors (HEMTs) contain residual mechanical stresses that arise from sharp contrasts in device geometry and materials parameters. These stresses, which can be either tensile or compressive, are difficult to detect and eliminate because of their highly localized nature. We propose that their high-stored internal energy makes potential sites for defect nucleation sites under radiation, particularly if their locations coincide with the electrically sensitive regions of a transistor. In this study, we validate this hypothesis with molecular dynamic simulation and experiments exposing both pristine and annealed HEMTS to 2.8 MeV Au +3 irradiation. Our unique annealing process uses mechanical momentum of electrons, also known as the electron wind force (EWF) to mitigate the residual stress at room temperature. High-resolution transmission electron microscopy and cathodoluminescence spectra reveal the reduction of point defects and dislocations near the two-dimensional electron gas region of EWF-treated devices compared to pristine devices. The EWF-treated HEMTs showed relatively higher resilience with approximately 10% less degradation of drain saturation current and ON-resistance and 5% less degradation of peak transconductance. Both mobility and carrier concentration of the EWF-treated devices were less impacted compared to the pristine devices. Our results suggest that the lower density of nanoscale stress localization contributed to the improved radiation tolerance of the EWF-treated devices. Intriguingly, the EWF is found to modulate the defect distribution by moving the defects to electrically less sensitive regions in the form of dislocation networks, which act as sinks for the radiation induced defects and this assisted faster dynamic annealing.

AlGaN/GaN HEMTs↗
DOE OSTI2025

Evaluating Short-warning Mitigation via Intentional Robust Disruption of a Hypothetical Impact of Asteroid 2023 NT1

We investigate various short-warning mitigation scenarios via fragmentation for a hypothetical impact of asteroid 2023 NT1, a near-Earth object (NEO) that was discovered on 2023 July 15, two days after its closest approach to Earth on July 13. The asteroid passed by Earth within ∼0.25 lunar distances, with a closest approach of ∼1 × 10 5 km and a velocity of 11.27 km s −1 . Its size remains largely uncertain, with an estimated diameter range of 26–58 m and a most probable estimate of 34 m (JPL Sentry, 2023 September 15; weighted by the NEO size frequency distribution). If 2023 NT1 had collided with Earth, it could have caused significant local damage. Assuming a spherical asteroid with a diameter of 34 m, uniform density of 2.6 g cm −3 , and impact velocity of 15.59 km s −1 , a collision would have yielded an estimated impact energy of ∼1.5 Mt, approximately 3 times the energy of the Chelyabinsk airburst in 2013. We analyze the effectiveness of mitigation via intentional robust disruption for objects similar to 2023 NT1. We utilize Pulverize It (PI), a NASA Innovative Advanced Concepts study of planetary defense via fragmentation, to model potential mitigation scenarios through simulations of hypervelocity asteroid disruption and atmospheric ground effects in the case of a terminal defense mode. Simulations suggest that PI is an effective multimodal approach for planetary defense that can operate in extremely short interdiction modes, in addition to long interdiction timescales with extended warning. Our simulations support the proposition that threats like 2023 NT1 can be effectively mitigated with intercepts of 1 day (or less) prior to impact, yielding minimal to no ground damage.

Asteroids↗
DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Anderson impurity mechanism for a multi-level model in δ-Pu

Abstract Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ -Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has made the use of mixed-level models successful in describing its mechanical properties. The mechanism for the emergence of a mixed-level model has not yet been understood. We use a series of density functional theory approximations to understand the interactions that create a mixed-level description of δ -Pu which leads to accurate physical properties. With the intersite interactions present in the hybrid functional, we show that a single 5f electron engages in orbital-selective bonding that can be understood with an Anderson impurity picture. The Anderson model gives us a mechanism to understand how the bonding in δ -Pu evolves as a function of the interactions in the material such that we obtain both the accuracy and physics of the multi-level models from ab initio theory.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Emergent hydrodynamic mode on SU(2) plaquette chains and quantum simulation

We search for emergent hydrodynamic modes in real-time Hamiltonian dynamics of 2+1-dimensional SU(2) lattice gauge theory on a quasi-one-dimensional plaquette chain, by numerically computing symmetric correlation functions of energy densities on lattice sizes of about 20 with the local Hilbert space truncated at 𝑗 max = $\frac{1}{2}$. Because of the Umklapp processes, we only find a mode for energy diffusion. The symmetric correlator exhibits transport peak near zero frequency with a width approximately proportional to momentum squared at small momentum, when the system is fully quantum ergodic, as indicated by the eigenenergy level statistics. This transport peak leads to a power-law 𝑡 −$\frac{1}{2}$ decay of the symmetric correlator at late time, also known as the long-time tail, as well as diffusionlike spreading in position space. We also introduce a quantum algorithm for computing the symmetric correlator on a quantum computer and find it gives results consistent with exact diagonalization when tested on the IBM emulator. Finally we discuss the future prospect of searching for the sound modes.

Hamiltonian systems↗