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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Artificial Intelligence-Enhanced, Multi-Level, Modular System Design

As Moore’s Law and Dennard Scaling come to an end, it is becoming increasingly important to develop non-von Neumann computing architectures that can perform low-power computing in the domains of scientific computing, artificial intelligence, embedded systems, and edge computing. Next-generation computing technologies, such as neuromorphic computing and quantum computing, have the potential to revolutionize computing. However, in order to make progress in these fields, it is necessary to fundamentally change the current computing paradigm by codesigning systems across all system level, from materials to software. Because skilled labor is limited in the field of next-generation computing, we are developing artificial intelligence-enhanced tools to automate the codesign and co-discovery of next-generation computers. Here, we develop a method called Modular and Multi-level MAchine Learning (MAMMAL) which is able to perform analog codesign and co-discovery across multiple system levels, spanning devices to circuits. We prototype MAMMAL by using it to design simple passive analog low-pass filters. We also explore methods to incorporate uncertainty quantification into MAMMAL and to accelerate MAMMAL by using emerging technologies, such as crossbar arrays. Ultimately, we believe that MAMMAL will enable rapid progress in developing next-generation computers by automating the codesign and co-discovery of electronic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Contour deformations for nonholomorphic actions

We show how contour deformations may be used to control the sign problem of lattice Monte Carlo calculations with nonholomorphic Boltzmann factors. Such actions arise naturally in quantum mechanical scattering problems. The approach is demonstrated in conjunction with the holomorphic gradient flow. As our central example we compute the real-time evolution of a particle in a one-dimensional analog of the Yukawa potential. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Development of an FGPA-Based Cavity Simulator for Testing RF Controls

LLRF is used to precisely control the amplitude and phase of the RF field in cavities. Often times, access to test the control algorithms with RF equipment, especially in the presence of beam, is limited or beyond reach. In such cases, testing must be done through computer modeling or simulations. Computer modeling is often too slow and difficult to interface with the LLRF hardware. Analog or digital cavity simulators are preferred as they allow for interaction with the LLRF controls platform in real-time, and compared to their analog counterparts, FPGA-based digital cavity simulators allow for a more adjustable and sophisticated implementation. The newly developed FPGA-based cavity simulator includes the cavity electrical model, the cavity mechanical model including Lorentz Force Detuning and microphonics, an amplifier model which can simulate real amplifier nonlinearities, and a beam model. The simulator has been validated using measurements from BNL’s CeC 704 MHz 5-cell SRF cryomodule.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Scenario Creation and Power-Conditioning Strategies for Operating Power Grids with Two-Stage Stochastic Economic Dispatch

A significant difficulty associated with the use of stochastic programming to solve optimal power flow problems on a 5-minute timescale is the quality of renewable energy scenarios input by the user. This is especially true when considering power systems with high penetrations of renewable energy, e.g. wind power. This paper introduces the use of stochastic programming to solve the DC optimal power flow problem with scenarios drawn directly from high-fidelity data sets. Hence, the proposed method avoids the problem of lost physics by finding high-fidelity analogs that can describe future states of the system. Furthermore, this method can be simply extended to output multi-period scenarios to the stochastic program. We demonstrate the effectiveness of this technique by simulating dispatch operations on a synthetic test system over the course of a week.

analog forecast↗
DOE OSTI2021

Toward simulating quantum field theories with controlled phonon-ion dynamics: A hybrid analog-digital approach

Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive in classical computing. This provides a unique opportunity for quantum simulators, which hold the promise of revolutionizing our simulation capabilities. Trapped-ion systems are successful quantum-simulator platforms for quantum many-body physics and can operate in digital, or gate-based, and analog modes. Inspired by the progress in proposing and realizing quantum simulations of a number of relativistic quantum field theories using trapped-ion systems, and by the hybrid analog-digital proposals for simulating interacting boson-fermion models, we propose hybrid analog-digital quantum simulations of selected quantum field theories, taking recent developments to the next level. On one hand, the semi-digital nature of this proposal offers more flexibility in engineering generic model interactions compared with a fully-analog approach. On the other hand, encoding the bosonic fields onto the phonon degrees of freedom of the trapped-ion system allows a more efficient usage of simulator resources, and a more natural implementation of intrinsic quantum operations in such platforms. This opens up new ways for simulating complex dynamics of e.g., Abelian and non-Abelian gauge theories, by combining the benefits of digital and analog schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Improving seasonal precipitation forecasts in the Western United States through statistical downscaling

Abstract Seasonal precipitation forecasts in the western United States are critical resources for water resource management, especially during winter. While current seasonal forecasting systems provide monthly precipitation forecasts operationally, their coarse resolution limits their effectiveness in capturing the localized precipitation patterns and snowpack conditions essential for water resource managers in the mountainous regions. Here, analog statistical downscaling is demonstrated as an effective approach to enhance the spatial resolution of operational seasonal forecasts provided by the North American Multi-Model Ensemble. Downscaling was performed by building an analog ‘library’, in which corresponding model forecasts and observed values during the training period were stored. In the testing period, unseen model forecasts referenced the closest historical forecast from the analog library and applied the corresponding observational value for each point. This analysis indicates that downscaled products can capture localized features more accurately than the original coarse resolution forecasts, reducing forecast error across the western United States. Moreover, downscaling individual ensemble members—rather than downscaling the ensemble mean—further reduces forecasting error for their multi-model ensemble mean products. The greatest error reductions in the downscaled product, measured by root mean squared error (RMSE), were observed at low to mid-elevations (500–2000 meters), with 50%–70% improvement relative to the original forecasts. In the higher elevations (2000 meters and above), changes in RMSE relative to the original forecast were limited to 10%–30% improvements. The improvement is more substantial for forecast systems with 10 ensemble members compared to that with 4 members, but this relationship does not hold for the system with 24 ensemble members. These findings show that analog statistical downscaling can effectively address the spatial limitations of seasonal precipitation forecasts with minimal computational cost, providing a valuable framework for enhancing coarse resolution forecasting products while providing insights into the timing of ensemble mean calculations during the downscaling process.

Vernon, B. (ORCID:0009000891670689)↗
DOE OSTI2022

Shape‐Dependent Multi‐Weight Magnetic Artificial Synapses for Neuromorphic Computing

Abstract In neuromorphic computing, artificial synapses provide a multi‐weight (MW) conductance state that is set based on inputs from neurons, analogous to the brain. Herein, artificial synapses based on magnetic materials that use a magnetic tunnel junction (MTJ) and a magnetic domain wall (DW) are explored. By fabricating lithographic notches in a DW track underneath a single MTJ, 3–5 stable resistance states that can be repeatably controlled electrically using spin‐orbit torque are achieved. The effect of geometry on the synapse behavior is explored, showing that a trapezoidal device has asymmetric weight updates with high controllability, while a rectangular device has higher stochasticity, but with stable resistance levels. The device data is input into neuromorphic computing simulators to show the usefulness of application‐specific synaptic functions. Implementing an artificial neural network (NN) applied to streamed Fashion‐MNIST data, the trapezoidal magnetic synapse can be used as a metaplastic function for efficient online learning. Implementing a convolutional NN for CIFAR‐100 image recognition, the rectangular magnetic synapse achieves near‐ideal inference accuracy, due to the stability of its resistance levels. This work shows MW magnetic synapses are a feasible technology for neuromorphic computing and provides design guidelines for emerging artificial synapse technologies.

Leonard, Thomas↗
DOE OSTI2025

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗
DOE OSTI2022

Engineering an effective three-spin Hamiltonian in trapped-ion systems for applications in quantum simulation

Trapped-ion quantum simulators, in analog and digital modes, are considered a primary candidate to achieve quantum advantage in quantum simulation and quantum computation. The underlying controlled ion–laser interactions induce all-to-all two-spin interactions via the collective modes of motion through Cirac–Zoller or Mølmer–Sørensen schemes, leading to effective two-spin Hamiltonians, as well as two-qubit entangling gates. In this work, the Mølmer–Sørensen scheme is extended to induce three-spin interactions via tailored first- and second-order spin–motion couplings. The scheme enables engineering single-, two-, and three-spin interactions, and can be tuned via an enhanced protocol to simulate purely three-spin dynamics. Analytical results for the effective evolution are presented, along with detailed numerical simulations of the full dynamics to support the accuracy and feasibility of the proposed scheme for near-term applications. With a focus on quantum simulation, the advantage of a direct analog implementation of three-spin dynamics is demonstrated via the example of matter-gauge interactions in the U(1) lattice gauge theory within the quantum link model. The mapping of degrees of freedom and strategies for scaling the three-spin scheme to larger systems, are detailed, along with a discussion of the expected outcome of the simulation of the quantum link model given realistic fidelities in the upcoming experiments. The applications of the three-spin scheme go beyond the lattice gauge theory example studied here and include studies of static and dynamical phase diagrams of strongly interacting condensed-matter systems modeled by two- and three-spin Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter

Developing a microscopic understanding of spin decoherence is essential to advancing quantum technologies. Electron spin decoherence due to atomic vibrations (phonons) plays a special role as it sets an intrinsic limit to the performance of spin-based quantum devices. Two main sources of phonon-induced spin decoherence—the Elliott-Yafet and Dyakonov-Perel mechanisms—have distinct physical origins and theoretical treatments. Here, we show calculations that unify their modeling and enable accurate predictions of spin relaxation and precession in semiconductors. We compute the phonon-dressed vertex of the spin-spin correlation function with a treatment analogous to the calculation of the anomalous electron magnetic moment in QED. We find that the vertex correction provides a giant renormalization of the electron spin dynamics in solids, greater by many orders of magnitude than the corresponding correction from photons in vacuum. Finally, our Letter demonstrates a general approach for quantitative analysis of spin decoherence in materials, advancing the quest for spin-based quantum technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Generalized Lapse Rate Formulas for Use in Entraining CAPE Calculations

Abstract Common assumptions in temperature lapse rate formulas for lifted air parcels include neglecting mixing, hydrostatic balance, the removal of all condensate once it forms (pseudoadiabatic), and/or the retention of all condensate within the parcel (adiabatic). These formulas are commonly derived from the conservation of entropy, which leads to errors when nonequilibrium mixed-phase condensate is present. To evaluate these assumptions, a new general lapse rate formula is derived from an expression for energy conservation, rather than entropy conservation. This new formula incorporates mixing of the parcel with its surroundings, relaxes the hydrostatic assumption, allows for nonequilibrium mixed-phase condensate, and can be formulated for pseudoadiabatic or adiabatic ascent. The new formula is shown to exactly conserve entropy for reversible ascent. Predictions by the new formula are compared to that of older and less general formulas. The errors in previous formulas arise from the assumption of hydrostatic balance, which results in considerable warm biases due to the neglect of the energy sink from buoyancy. Predictions of ascent with entrainment using the new formula are then compared to parcel properties along trajectories in large eddy simulations. Simulated parcel properties are better predicted by the formula using a diluted analogy to adiabatic ascent, wherein condensate is diluted at the same rate as other parcel properties, than by the diluted analogy to pseudoadiabatic ascent, wherein all condensate is removed. These results suggest that CAPE should be computed with adiabatic, rather than pseudoadiabatic, parcel ascent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry

Here, a series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol –1 , kJ mol –1 , and 20 cm –1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH 4 test suite. A specific set of circumstances where MP2, without empirical scaling, may be used as an effective intermediate in the first two of these accuracy ranges was determined. However, SDQ-MP4, a method long used in pursuit of kcal mol –1 accuracy but relatively unstudied in the subchemical accuracy community, offers significant improvement over the quality of MP2 as a basis-set intermediate at significantly reduced cost compared to CCSD. Given this, we argue for SDQ-MP4 as the de facto CCSD basis-set intermediate in sub-chemical accuracy calculations when CCSD in a desired basis set becomes unaffordable. We additionally report on a “CBS-like” scheme, where MP2 and SDQ-MP4 are used in conjunction to create a “cheap” three-part approximation of large CCSD basis set limits. The data for the CCSD approximation schemes are organized in such a way that model chemistry developers can locate an analog of their current approach for the CCSD basis set limit and explore alternative intermediates that either decrease computational cost or increase computational accuracy. We also show, for a handful of molecules, that SDQ-MP4 shows promise as an effective basis-set intermediate for harmonic and fundamental frequency computations, allowing for zero-point corrections of nearly CCSD(T)/ANO1 quality using simple composite methods that only require CCSD(T)/ANO0.

Thorpe, James H. [Argonne National Laboratory (ANL↗
DOE OSTI2025

A parallel-kinetic-perpendicular-moment model for magnetised plasmas

We describe a new model for the study of weakly collisional, magnetised plasmas derived from exploiting the separation of the dynamics parallel and perpendicular to the magnetic field. This unique system of equations retains the particle dynamics parallel to the magnetic field while approximating the perpendicular dynamics through a spectral expansion in the perpendicular degrees of freedom, analogous to moment-based fluid approaches. In so doing, a hybrid approach is obtained that is computationally efficient enough to allow for larger-scale modelling of plasma systems while eliminating a source of difficulty in deriving fluid equations applicable to magnetised plasmas. We connect this system of equations to historical asymptotic models and discuss advantages and disadvantages of this approach, including the extension of this parallel-kinetic-perpendicular moment beyond the typical region of validity of these more traditional asymptotic models. This paper forms the first of a multi-part series on this new model, covering the theory and derivation, alongside demonstration benchmarks of this approach that include shocks and magnetic reconnection.

astrophysical plasmas↗
DOE OSTI2025

Frequency-domain modeling of floating wind arrays with shared mooring lines

A frequency-domain model for floating wind turbine dynamics has been extended to model floating wind farms with couplings from shared mooring systems. The model, called RAFT, could previously calculate the mean offsets and wave-induced response spectra for single floating wind turbines. Now, the model supports multiple floating wind turbines, each with their own properties and responses, along with mooring lines that run directly between floating wind turbines in the array, meaning that shared mooring lines or fully suspended dynamic power cables can be included. This capability is achieved by setting up an array-level solution of the system mean offsets and assembling the full system matrices for solving the dynamic response. The quasi-static mooring model MoorPy is used to linearize the mooring system properties. To compute the floating wind turbine relative motions, phase offsets are applied to each turbine's response as a function of wave frequency based on the wavelength and relative positions in the array. These differential motions are then applied to mooring system tension Jacobians to compute the tension loads in the shared mooring lines. Overall, the capability provides a frequency-domain analog to the modeling capabilities of the floating support structure in FAST.Farm. Mean offsets and power spectral density plots of responses are compared between RAFT and FAST.Farm to verify the implementation. The results indicate good agreement within the expectations of a frequency-domain modeling approach and suggest correct implementation of the shared mooring aspects. Additionally, a unique comb-like frequency response in the shared mooring line tensions has been observed. This phenomenon has a clear physical basis and may be an important design consideration for future shared mooring systems.

17 WIND ENERGY↗
DOE OSTI2021

Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center

Thiol dioxygenases are a subset of nonheme iron oxygenases that catalyze the formation of sulfinic acids from sulfhydryl-containing substrates and dioxygen. Among this class, cysteine dioxygenases (CDOs) and 3-mercaptopropionic acid dioxygenases (3MDOs) are the best characterized, and the mode of substrate binding for CDOs is well understood. However, the manner in which 3-mercaptopropionic acid (3MPA) coordinates to the nonheme iron site in 3MDO remains a matter of debate. A model for bidentate 3MPA coordination at the 3MDO Fe-site has been proposed on the basis of computational docking, whereas steady-state kinetics and EPR spectroscopic measurements suggest a thiolate-only coordination of the substrate. To address this gap in knowledge, we determined the structure of Azobacter vinelandii 3MDO (Av3MDO) in complex with the substrate analog and competitive inhibitor, 3-hydroxypropionic acid (3HPA). The structure together with DFT computational modeling demonstrates that 3HPA and 3MPA associate with iron as chelate complexes with the substrate-carboxylate group forming an additional interaction with Arg168 and the thiol bound at the same position as in CDO. A chloride ligand was bound to iron in the coordination site assigned as the O 2 -binding site. Supporting HYSCORE spectroscopic experiments were performed on the (3MPA/NO)-bound Av3MDO iron nitrosyl (S = 3/2) site. In combination with spectroscopic simulations and optimized DFT models, this work provides an experimentally verified model of the Av3MDO enzyme–substrate complex, effectively resolving a debate in the literature regarding the preferred substrate-binding denticity. These results elegantly explain the observed 3MDO substrate specificity, but leave unanswered questions regarding the mechanism of substrate-gated reactivity with dioxygen.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Soft particles and infinite-dimensional geometry

Abstract In the sigma model, soft insertions of moduli scalars enact parallel transport ofS-matrix elements about the finite-dimensional moduli space of vacua, and the antisymmetric double-soft theorem calculates the curvature of the vacuum manifold. We explore the analogs of these statements in gauge theory and gravity in asymptotically flat spacetimes, where the relevant moduli spaces are infinite-dimensional. These models have spaces of vacua parameterized by (trivial) flat connections on the celestial sphere, and soft insertions of photons, gluons, and gravitons parallel transportS-matrix elements about these infinite-dimensional manifolds. We argue that the antisymmetric double-soft gluon theorem ind + 2 bulk dimensions computes the curvature of a connection on the infinite-dimensional space Map ( S d , G ) / G , whereGis the global part of the gauge group. The analogous metrics in abelian gauge theory and gravity are flat, as indicated by the vanishing of the antisymmetric double-soft theorems in those models. In other words, Feynman diagram calculations not only know about the vacuum manifold of Yang–Mills theory, they can also be used to compute its curvature. The results have interesting implications for flat space holography.

Astronomy & Astrophysics↗