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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Numerical analysis of a thermal deicer

An algorithm has been developed to numerically model the concurrent phenomena of two-dimensional transient heat transfer, ice accretion and ice shedding which arise from the use of an electrothermal pad. The Alternating Direction Implicit method is used to simultaneously solve the heat transfer and accretion equations occurring in a multilayered body covered with ice. In order to model the phase change between ice and water, a technique was used which assumes a phase for each node. This allows the equations to be linearized such that a direct solution is possible. This technique requires an iterative procedure to find the correct phase at each node. The computer program developed to find this solution has been integrated with the NASA/Lewis flow/trajectory code LEWICE.

Wright, W. B.↗
NASA NTRS1975

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

Bonavito, N. L.↗
DOE OSTI2023

Orthogonal spatial coding with stimulated parametric down-conversion

Orthogonal optical coding is widely used in classical multi-user communication networks. Using the phase conjugation property of stimulated parametric down-conversion, we extend the current time-domain orthogonal optical coding scheme to the spatial domain to encode and decode image information. In this process, the idler beam inherits the complex conjugate of the field information encoded in the seed beam. An encoding phase mask introduced onto the input seed beam blurs the image transferred to the idler. The original image is restored by passing the coded transferred image through a corrective phase mask placed in the momentum space of the idler beam. We expect that this scheme can also inspire new techniques in secure image transmission, aberration cancellation, and frequency conversion imaging.

Xu, Yang↗
NASA NTRS1977

Absolute value optimization to estimate phase properties of stochastic time series

Most existing deconvolution techniques are incapable of determining phase properties of wavelets from time series data; to assure a unique solution, minimum phase is usually assumed. It is demonstrated, for moving average processes of order one, that deconvolution filtering using the absolute value norm provides an estimate of the wavelet shape that has the correct phase character when the random driving process is nonnormal. Numerical tests show that this result probably applies to more general processes.

Scargle, J. D.↗
NASA NTRS1988

Transient two-dimensional heat transfer through a composite body with application to deicing of aircraft components

Nine different numerical methods are examined for their ability to model the process of the melting and removal of ice from an airfoil using electrothermal heaters. A technique is presented for modeling the phase change which assumes a phase for each node. The technique allows solvers such as Alternating Direction Implicit, Alternating Direction Explicit, and Strongly Implicit Procedure to find a solution which can then be iterated to find the correct phase of each node. Comparisons made for a standard deicer pad comprised of five layers showed the ADI method to be superior to the other methods considered.

Wright, W. B.↗
DOE OSTI2023

Mid-circuit correction of correlated phase errors using an array of spectator qubits

Scaling up invariably error-prone quantum processors is a formidable challenge. Although quantum error correction ultimately promises fault-tolerant operation, the required qubit overhead and error thresholds are daunting. In a complementary proposal, colocated, auxiliary “spectator” qubits act as in situ probes of noise and enable real-time, coherent corrections of data qubit errors. We used an array of cesium spectator qubits to correct correlated phase errors on an array of rubidium data qubits. By combining in-sequence readout, data processing, and feedforward operations, these correlated errors were suppressed within the execution of the quantum circuit. The protocol is broadly applicable to quantum information platforms and establishes key tools for scaling neutral-atom quantum processors: mid-circuit readout of atom arrays, real-time processing and feedforward, and coherent mid-circuit reloading of atomic qubits.

Science & Technology - Other Topics↗
DOE OSTI2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Optical and thermodynamic property measurements of liquid metals and alloys

Optical properties and spectral emissivities of liquid silicon, titanium, niobium, and zirconium were investigated by HeNe laser polarimetry at 632.8 nm. The metals were of a high purity and, except for zirconium, clean. The more demanding environmental requirements for eliminating oxide or nitride phases from zirconium were not met. Containerless conditions were achieved by electromagnetic levitation and heating. CO2 laser beam heating was also used to extend the temperature range for stable levitation and to heat solid silicon to form the metallic liquid phase. Corrections to previously reported calorimetric measurements of the heat capacity of liquid niobium were derived from the measured temperature dependence of its spectral emissivity. Property measurements were obtained for supercooled liquid silicon and supercooling of liquid zirconium was accomplished. The purification of liquid metals and the extension of this work on liquids to the measurement of thermodynamic properties and phase equilibria are discussed.

Weber, J. K. R.↗
NASA NTRS1997

A Spherical to Plane Wave Transformation Using a Reflectarray

A reflectarray has generally been used as a replacement for a reflector antenna. Using in this capacity, different configurations (prime focus, offset etc.) and various applications (dual frequency, scanning etc.) have been demonstrated with great success. Another potential application that has not been explored previously is the use of reflectarrays to compensate for phase errors in space power combining applications such as space-fed lens and power combining amplifier. In these applications, it is required to convert a spherical wave to a plane wave with proper phase correction added to each element of the reflectarray. This paper reports an experiment to investigate the feasibility of using a reflectarray as an alternative to a lens in space power combining. The experiment involves transforming a spherical wave from a orthomode horn to a plane wave at the horn aperture. The reflcctarray consists of square patches terminated in open stubs to provide necessary phase compensation. In this paper, preliminary results will be presented and the feasibility of such compensation scheme will be discussed.

Zaman, Afroz J.↗
DOE OSTI2026

ZTF-SEDm Type Ia supernova sample for Twins Embedding spectrophotometric standardization

Aims. This paper has two aims: the first aim is to build a large homogeneous spectrophotometric sample of Type Ia supernovae (SNe Ia) from the second data release of the Zwicky Transient Facility (ZTF DR2). We used the spectrum sample from the low-resolution ( R ∼ 100) SEDmachine (SEDm) Integral Field Spectrograph (IFS) that gathered 3069 spectra. This is one of the largest samples of such collections that can attempt to reproduce the Twins Embedding (TE) spectrophotometric standardization method. This is our second objective. The method was developed based on high-quality spectra from 200 SNe Ia of the Nearby Supernova factory (SNfactory) and led to an exceptionally low value of 0.073 mag for the intrinsic scatter. Methods. As the SEDm is not designed as a spectrophotometric instrument, we first improved the flux-calibration accuracy of the SN Ia spectrum sample using the ZTF photometric data, which were calibrated at the percent level. We corrected the spectra for second-order polynomials, fitted by comparing the synthetic photometry in the ZTF g , r , i filters with the light-curve (LC) data. We then applied the three steps of the TE parameterization to a subset of 783 ZTF SN spectra near maximum light while comparing results from SNfactory and ZTF. We finally analyzed the standardization methods based on the TE parameters. Results. The precision of the phase-correction model, which is the first step of the TE, is estimated at 0.01 mag in g band based on ZTF data. Despite the challenge posed by the spectrum-extraction pipeline associated with the SEDm (flux calibration, leftover host signal, low signal-to-noise ratio, and low resolution), we applied a first standardization in color based on the second step of the TE, called read between the lines (RBTL), to the ZTF sample. We reached a Hubble residual scatter of 0.153 mag, all in normalized median absolute deviation, which is to be compared to the ∼0.11 mag obtained with the SNfactory data. The SALT color and stretch standardization reaches a scatter of 0.164 mag for the same ZTF SN Ia sample, and its host steps are ∼0.1 mag and zero for RBTL. When considering the scatter due to the redshift error and flux calibration error, we estimated a RBTL scatter of ∼0.129 mag for this ZTF sample as an upper limit because we identified an additional contribution from a systematic error in color. We tested the standardization based on the nonlinear TE parameters, and, as expected from the low spectrum quality, it did not improve the overall dispersion. Conclusions. We release 1897 flux calibrated spectra of 1607 SNe Ia with an estimated photometric accuracy of 0.07 mag. We further demonstrate that some amount of spectrophotometric SN Ia standardization can be done with limited-quality spectra. The RBTL standardization is more efficient than that of SALT with one parameter less, and the resulting host steps are consistent with zero. This makes it less prone to astrophysical bias. For future spectroscopic surveys, targeting the extraction pipeline for a thorough flux calibration and good signal-to-noise ratio would enable us to compute the full TE standardization, which would further reduce the scatter in the distance estimate.

Ganot, C↗
DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model

Computational modeling of the excited states of molecular aggregates faces significant computational challenges and size heterogeneity. Current machine learning (ML) models, typically trained on specific-sized aggregates, struggle with scalability. We found that the exciton model Hamiltonian of large aggregates can be decomposed into dimer pairs, allowing an ML model trained on dimers to reconstruct Hamiltonians for aggregates of any size. We also proposed a new method to address the phase-correction problem by introducing coupling terms’ approximations. Our model accurately predicted the excitation energies of the trimer and tetramer of perylene and tetracene and estimated S1 oscillator strengths of perylene aggregates. Leveraging our ML model, the optical gaps of nanosized perylene aggregates with up to 50 monomers are analyzed, qualitatively revealing the role of different couplings on their size dependency. Future work will explore transferability across different monomers to predict optical properties in heterogeneous assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Superior Daily and Sub-Daily Precipitation Statistics for Intense and Long-Lived Storms in Global Storm-Resolving Models

Here, daily and sub-daily precipitation statistics are investigated from three global model ensembles: (a) global storm-resolving models (GSRMs) with typical horizontal resolutions of ~4 km, (b) “high”-resolution global models with typical resolutions of ~50 km and (c) “standard”-resolution global models with typical resolutions of ~100 km. Compared to two satellite rainfall datasets, GSRMs convincingly exhibit superior performance for statistics of heavier rain rate events including their diurnal cycle, spatial propagation and the amount contributed by intense precipitation, but not for statistics of weaker or shorter duration precipitation. Both high- and standard-resolution models fail to simulate the correct phase and amplitude of diurnal cycle of precipitation and the propagating convection in the Central US, but high-resolution models show relative improvement in the distribution of precipitation frequency and amount, especially for intense precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Learning turbulent flows with generative models for super resolution and sparse flow reconstruction

Neural operators are promising surrogates for dynamical systems but when trained with standard L 2 losses they tend to oversmooth fine-scale turbulent structures. Here, we show that combining operator learning with generative modeling overcomes this limitation. We consider three practical turbulent-flow challenges where conventional neural operators fail: spatio-temporal super-resolution, forecasting, and sparse flow reconstruction. For Schlieren jet super-resolution, an adversarially trained neural operator (adv-NO) reduces the energy-spectrum error by 15 × while preserving sharp gradients at neural operator-like inference cost. For 3D homogeneous isotropic turbulence, adv-NO trained on only 160 timesteps from a single trajectory forecasts accurately for five eddy-turnover times and offers 114 × wall-clock speed-up at inference than the baseline diffusion-based forecasters, enabling near-real-time rollouts. For reconstructing cylinder wake flows from highly sparse Particle Tracking Velocimetry-like inputs, a conditional generative model infers full 3D velocity and pressure fields with correct phase alignment and statistics. These advances enable accurate reconstruction and forecasting at low compute cost, bringing near-real-time analysis and control within reach in experimental and computational fluid mechanics.

Fluid dynamics↗
DOE OSTI2023

Minimum conditions for accurate modeling of urea production via co-electrolysis

Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes are still largely inefficient and numerous knowledge voids persist. Here, we provide a solid thermodynamic basis for modelling urea production via co-electrolysis. First, we determine the energetics of aqueous urea produced under electrochemical conditions based on experimental data, which enables an accurate assessment of equilibrium potentials and overpotentials. Next, we use density functional theory (DFT) calculations to model various co-electrolysis reactions producing urea. The calculated reaction free energies deviate significantly from experimental values for well-known GGA, meta-GGA and hybrid functionals. These deviations stem from errors in the DFT-calculated energies of molecular reactants and products. In particular, the error for urea is approximately -0.25 ± 0.10 eV. Finally, we show that all these errors introduce large inconsistencies in the calculated free-energy diagrams of urea production via co-electrolysis, such that gas-phase corrections are strongly advised.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Design and demonstration of a distributed-coupling linear accelerator structure

We present a topology for linear accelerators (linacs) in which the power is distributed to the cavities through a waveguide with periodic apertures that guarantees the correct phases and amplitudes along the structure length. Unlike conventional traveling and standing-wave linacs, the presented topology allows the cavity shapes to be designed without the constraints applied to the coupling between cells to transfer power from one cell to the next. Therefore, the topology permits more degrees of freedom for the optimization of individual cavity shapes in comparison with conventional linacs. The cavity shapes can be optimized for power consumption and efficiency, and/or the manipulation of the surface fields for high gradient operation. This topology also provides a possibility for low-temperature manufacturing techniques that prevent the annealing of the material during typical brazing processes; hence, the material could retain its original properties such as hardness. We present a design and an experimental demonstration of this linac.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Berry Phase Effects in Dipole Density and the Mott Relation

Here, we provide a unified semiclassical theory for thermoelectric responses of any observable represented by an operator $\hat{θ}$ that is well defined in periodic crystals. The Einstein and Mott relations are established generally in the presence of Berry phase effects for various physical realizations of $\hat{θ}$ in electronic systems, including the familiar case of the electric current as well as the currently controversial cases of the spin polarization and spin current. The magnetization current, which has been proven indispensable in the thermoelectric response of electric current, is generalized to the cases of various $\hat{θ}$. In our theory the dipole density of a physical quantity emerges and plays a vital role, which contains not only the statistical sum of the dipole moment of $\hat{θ}$ but also a Berry phase correction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗