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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Examining the Impact of Local Constraint Violations on Energy Computations in DFT

ABSTRACT This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.

Khanna, Vaibhav [Department of Chemistry Universit↗
DOE OSTI2025

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pretraining and Transfer Learning

Machine learning-based interatomic potentials (MLIPs) have transformed the prediction of potential energy surfaces (PESs), achieving accuracy comparable to ab initio calculations. However, atomic energy predictions, often assumed to lack physical meaning, remain underexplored. In this study, we demonstrate that inaccuracies in atomic energy predictions reduce the robustness and transferability of Neural Network Potentials (NNPs) and atomic energy error can be masked in total energy predictions due to error cancellation. Here, we validate this finding using challenging configurations involving deformation and failure under tensile loading. By pretraining atomic energy predictions using empirical potentials and applying transfer learning with density functional theory (DFT) data, we achieve notable improvements in the accuracy of total energy, forces, and stress predictions. Furthermore, this approach enhances the robustness and transferability of NNPs, emphasizing the importance of atomic energy predictions in developing high-quality and reliable MLIPs.

Active Learning↗
DOE OSTI2024

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core– electron binding energy (CEBE) analysis. We extend the development of realspace pseudopotential methods to calculating 1s, 2s, and 2p 3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn–Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

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

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

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

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

Microkinetic models for catalytic systems require estimation of many thermodynamic and kinetic parameters that can be calculated for isolated species and transition states using ab initio methods. However, the presence of nearby coadsorbates on the surface can dramatically alter these thermodynamic and kinetic parameters causing them to be dependent on species coverage fractions. As there are combinatorially many coadsorbed configurations on the surface, computing the coverage dependence of these parameters is far less straightforward. We present a framework for generating and applying machine learning models to predict coverage-dependent parameters for microkinetic models. Our toolkit enables automatic calculation and evaluation of coadsorbed configurations allowing us to sample 2,000 coadsorbed adsorbates and transition states (TSs) for a diverse set of 9 reactions on Cu(111), a challenging surface, with four possible coadsorbates. This dataset was then used to train subgraph isomorphic decision trees (SIDTs) to predict the stability and association energy of configurations. We were able to achieve mean absolute errors (MAEs) of 0.106 eV on adsorbates, 0.172 eV on TSs, and due to natural error cancellation in SIDTs for relative properties, 0.130 eV on reaction energies and 0.180 eV on activation barriers. In conclusion, we describe how to use these models to predict coverage-dependent corrections for adsorbates and TSs and demonstrate on H*, HO*, and O* comparing the generated SIDT model with an iteratively refined version.

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

Impact of classical statistics on thermal conductivity predictions of BAs and diamond using machine learning molecular dynamics

Machine learning interatomic potentials (MLIPs) have greatly enhanced molecular dynamics (MD) simulations, achieving near-first-principles accuracy in thermal conductivity studies. In this work, we reveal that this accuracy, observed in BAs and diamond at sub-Debye temperatures, stems from an accidental error cancelation: classical statistics overestimates specific heat while underestimating phonon lifetimes, balancing out in thermal conductivity predictions. However, this balance is disrupted when isotopes are introduced, leading MLIP-based MD to significantly underpredict thermal conductivity compared to experiments and quantum statistics-based Boltzmann transport equation. This discrepancy arises not from classical statistics affecting phonon–isotope scattering rates but from its impact on the interplay between phonon–isotope and phonon–phonon scattering in the normal scattering-dominated BAs and diamond. In conclusion, this work underscores the limitations of MLIP-based MD for thermal conductivity studies at sub-Debye temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniformly decaying subspaces for error-mitigated quantum computation

Here, we present a general condition to obtain subspaces that decay uniformly in a system governed by the Lindblad master equation and use them to perform error-mitigated quantum computation. The expectation values of dynamics encoded in such subspaces are unbiased estimators of noise-free expectation values. In analogy to the decoherence free subspaces which are left invariant by the action of Lindblad operators, we show that the uniformly decaying subspaces are left invariant (up to orthogonal terms) by the action of the dissipative part of the Lindblad equation. We apply our theory to a system of qubits and qudits undergoing relaxation with varying decay rates and show that such subspaces can be used to eliminate bias up to first-order variations in the decay rates without requiring full knowledge of noise. Since such a bias cannot be corrected through standard symmetry verification, our method can improve error mitigation in dual-rail qubits and, given partial knowledge of noise, can perform better than probabilistic error cancellation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Mathematical models for the reflection coefficients of lossy dielectric half-spaces with application to transient responses of chirped pulses

Reflection coefficients are found at normal incidence for a large class of homogeneous lossy half-spaces with a one-dimensionally inhomogeneous or stratified lossy layer on top. Solutions are in terms of Hankel functions of complex argument to decrease cancellation error at high frequencies. One special case is that of layers on a homogeneous half-space where the dielectric constant in each layer may vary in a quite general manner. A Wronskian is used to insure the critical computations are correct. The reflection of chirped pulses is considered. Solutions are obtained by applying the fast Fourier transform. It is found that for a typical relatively long normalized 'long' pulse the power reflected as a function of time is essentially the power reflection coefficient for the frequencies swept out, whereas for a relatively short 'long' pulse, with the same relative change in frequency and the same number of oscillations there is only the uniform attenuation by the power reflection coefficient of the center frequency. By a 'long' pulse we mean a pulse whose spatial length is long compared to the thickness of the reflecting layer.

Evans, D. D.↗
NASA NTRS1987

Oscillator With Low Phase Noise

Phase errors cancelled for high frequency stability. Radio-frequency oscillator achieves high stability of frequency through parallel, two-amplifier configuration in which effects cause phase noise tend to cancel each other. Circuit includes two amplifiers with resonating elements, each constitutes part of feedback loop of other. Generate same frequency because each circuit provides other with conditions necessary for oscillation.

Kleinberg, Leonard L.↗
NASA NTRS1992

Mars planetary geodesy using earth-based observations of Mars landers

The potential for earth-based radiometric observations of a network of Mars surface landers to provide accurate determination of the Mars rotational orientation in inertial space is investigated. An error budget is presented for the carrier phase data type and related to system requirements for the surface landers. Differencing the carrier phase observations for a pair of Mars landers can provide extremely high precision due to common-mode error cancellation. Results of a covariance analysis are presented which show that Mars orientation can be determined to better than 10 milliarcsec, corresponding to decimeter distances at the planet surface. Recommendations on how to incorporate these concepts into future Mars missions, such as the Mars Environmental Survey, are discussed.

Edwards, C. D., Jr.↗
NASA NTRS2001

High Order Difference Method for Low Mach Number Aeroacoustics

A high order finite difference method with improved accuracy and stability properties for computational aeroacoustics (CAA) at low Mach numbers is proposed. The Euler equations are split into a conservative and a symmetric non- conservative portion to allow the derivation of a generalized energy estimate. Since the symmetrization is based on entropy variables, that splitting of the flux derivatives is referred to as entropy splitting. Its discretization by high order central differences was found to need less numerical dissipation than conventional conservative schemes. Owing to the large disparity of acoustic and stagnation quantities in low Mach number aeroacoustics, the split Euler equations are formulated in perturbation form. The unknowns are the small changes of the conservative variables with respect to their large stagnation values. All nonlinearities and the conservation form of the conservative portion of the split flux derivatives can be retained, while cancellation errors are avoided with its discretization opposed to the conventional conservative form. The finite difference method is third-order accurate at the boundary and the conventional central sixth-order accurate stencil in the interior. The difference operator satisfies the summation by parts property analogous to the integration by parts in the continuous energy estimate. Thus, strict stability of the difference method follows automatically. Spurious high frequency oscillations are suppressed by a characteristic-based filter similar to but without limiter. The time derivative is approximated by a 4-stage low-storage second-order explicit Runge-Kutta method. The method has been applied to simulate vortex sound at low Mach numbers. We consider the Kirchhoff vortex, which is an elliptical patch of constant vorticity rotating with constant angular frequency in irrotational flow. The acoustic pressure generated by the Kirchhoff vortex is governed by the 2D Helmholtz equation, which can be solved analytically using separation of variables.

Mueller, B.↗
NASA NTRS2001

High Order Numerical Simulation of Sound Generated by the Kirchhoff Vortex

An improved high order finite difference method for low Mach number computational aeroacoustics (CAA) is described. The improvements involve the conditioning of the Euler equations in perturbation form to minimize numerical cancellation error, and the use of a stable non-dissipative sixth-order central spatial differencing for the interior points and third-order at the boundary points. The spatial difference operator satisfies the summation-by-parts property to guarantee strict stability for linear hyperbolic systems. Spurious high frequency oscillations are damped by a third-order characteristic-based filter. The objective of this paper is to apply these improvements in the simulation of sound generated by the Kirchhoff vortex.

Mueller, Bernhard↗
NASA NTRS2017

Distributed Timing and Localization (DiGiTaL)

The Distributed Timing and Localization (DiGiTaL) system provides nano satellite formations with unprecedented,centimeter-level navigation accuracy in real time and nanosecond-level time synchronization. This is achieved through the integration of a multi-constellation Global Navigation Satellite System (GNSS) receiver, a Chip-Scale Atomic Clock (CSAC), and a dedicated Inter-Satellite Link (ISL). In comparison, traditional single spacecraft GNSS navigation solutions are accurate only to the meter-level due to the sole usage of coarse pseudo-range measurements. To meet the strict requirements of future miniaturized distributed space systems, DiGiTaL uses powerful error-cancelling combinations of raw carrier-phase measurements which are exchanged between the swarming nano satellites through a decentralized network. A reduced-dynamics estimation architecture on board each individual nano satellite processes the resulting millimeter-level noise measurements to reconstruct the fullformation state with high accuracy.

Small Spacecraft↗
NASA NTRS2017

In-Situ Navigation and Timing Services for the Human Mars Landing Site Part 1: System Concept

In [1] and [2], we introduce a new geometric trilateration method that simultaneously performs absolute positioning and relative positioning. The relative position is derived from a “differencing” function of two raw-range measurements between a known reference point and of the target from a navigation satellite, thereby eliminating most of the common errors like atmospheric delays, ephemeris errors, and instrument delays in real-time. In the Mars environment this “error-cancellation” function greatly reduces the need to perform extensive orbit determination (OD) of the navigation satellites like the Earth’s GPS, and only requires occasional tracks from the Earth’s large-aperture deep space antennas to perform OD’s. Leveraging on this scheme, we propose a low-cost, low-maintenance regional navigation satellite system architecture that provides in-situ navigation and timing services for robotic and human missions in the vicinity of a Mars landing site. This architecture is built upon the proposed Mars relay network infrastructure, and a number of notional Mars orbiting and surface missions in the human exploration era of Mars. We assume two areostationary Mars relay orbiters that have continuous line-of-sight visibility with the Mars landing site, a Deep Space Habitat (DSH) in an inclined 48-hour circular orbit, and a surface communication lander that could serve as the reference point. These orbiting and surface infrastructure elements broadcast GPS-like ranging signals and other ephemeris information to the mission users. With one or more additional orbiters in areosynchronous orbits that trace around a figure-8 path, a regional navigation satellite system can be realized that provides in-situ course absolute localization and precision relative localization and timing services to the users in the vicinity of a Mars landing site. This paper describes the system concept of the proposed Mars regional navigation satellite system.

Lee, Charles↗
NASA NTRS2018

In-Situ Navigation and Timing Services for a Human Mars Landing Site Part 2: System Design and Simulations

In a previous paper, we described the system concept of a proposed Mars Regional Navigation Satellite System (MRNSS) that is built upon a number of notional Mars orbiting and surface missions in the human exploration era of Mars. We assume two areostationary Mars relay orbiters that have continuous line-of-sight visibility with the Mars landing site, a Deep Space Habitat (DSH) in an inclined 48-hour circular orbit, and a surface communication lander that could serve as the reference point. These orbiting and surface infrastructure elements broadcast GPS-like ranging signals and other ephemeris information to the mission users. With one or more additional orbiters in areosynchronous orbits that trace around a figure-8 path, a regional navigation satellite system can be realized that provides in-situ course absolute localization and precision relative localization and timing services to the users in the vicinity of a Mars landing site. We also introduced a new geometric trilateration method that simultaneously performs absolute positioning and relative positioning. The relative position is derived from a “differencing” function of two raw-range measurements between a known reference point and of the target from a navigation satellite, thereby eliminating most of the common errors like atmospheric delays, ephemeris errors, and instrument delays in real-time. In the Mars environment, this “error-cancellation” function greatly reduces the need to perform extensive orbit determination (OD) of the navigation satellites like the Earth’s GPS, and only requires occasional tracks from the Earth’s large-aperture deep space antennas to perform OD’s. In this paper, we provide detailed simulations on both the absolute positioning scheme and the relative positioning scheme, and show that the relative positioning scheme provides 200 – 400 times improvement in localization accuracy. On the ground side, we discuss new approaches that simultaneously perform 2-way Doppler/ranging, and re-introduce the method of Same Beam Interferometry (SBI) for the Mars navigation orbiters. This helps to further reduce the tracking burden of the ground antennas required to support the OD of the Mars orbiters, making the concept of MRNSS more realizable.

Lightsey, Glenn↗
NASA NTRSDate not supplied

Evaluation of Near Singular Integrals for Computational Electromagnetics by Dimensionality Reduction

With the need for ever faster codes, a limiting factor that must be dealt with is the accurate yet efficient evaluation of interaction integrals between the more problematic near-field elements. Several recent works have together shown that all evaluations of source potential integrals and their derivatives for the most common bases and elements can be reduced to the evaluation of boundary line integrals; these can be evaluated by Gauss-Legendre quadrature, though integrand-smoothing transforms are often needed to accelerate their computation. In this paper, we modify the reported approach to eliminate cancellation errors in the line integral integrand, reinterpret the integral as a vertex function, and study the scalar potential integral form under the sinh transform and static subtraction acceleration methods.

D R Wilton↗
NASA NTRSDate not supplied

The Relationship Between Two Methods for Estimating Uncertainties in Data Assimilation

This note examines the relationship between two apparently unrelated methods for estimating error statistics or uncertainties of relevance to data assimilation. The first method is due to (Desroziers et al., 2005, Q. J. R. Meteorol. Soc., 131, 3385–3396; referred to as DBCP hereafter) and relies on residual statistics readily available from data assimilation applications. The second method, the three- cornered hat (3CH) developed by Gray and Allan (1974, IEEE 28th Annual Symp. Freq. Control, 243–246), only recently applied to atmospheric sciences, uses three data sets and can derive estimates of relevant error uncertainties as well. The usefulness of both methods lies in them not requiring knowledge of the true value of the quantities at play. DBCP derives its results by relying explicitly on the constraints as- sociated with the data assimilation minimization problem; 3CH is general and its estimates hold as long as errors in the three data sets of choice are uncorrelated. Establishing the relationship between the methods requires applying the 3CH approach to the same observation, background, and analysis data sets used by DBCP. In this case, the same assumptions of DBCP on residual errors allow for cancellation of error cross–covariance terms in 3CH such that two of its corners derive identical estimates for observation and background error covariances as those of DBCP. The error cross–covariance terms associated with the third corner are shown to add up to twice the analysis error covariance so that the 3CH estimate for the third corner recovers the negative of the analysis error covariance. Illustrations of these findings are provided by deriving uncertainties for radio occultation bending angles.

Ricardo Todling↗
NASA NTRS1966

Digital system detects binary code patterns containing errors

System of square loop magnetic cores associated with code input registers to react to input code patterns by reference to a group of control cores in such a manner that errors are canceled and patterns containing errors are accepted for amplification and processing. This technique improves reception capabilities in PCM telemetry systems.

Muller, R. M.↗