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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electric-field noise from carbon-adatom diffusion on a Au(110) surface: First-principles calculations and experiments

The decoherence of trapped-ion quantum bits due to heating of their motional modes is a fundamental science and engineering problem. This heating is attributed to electric-field noise arising from processes on the trap-electrode surfaces. In this work, we address the source of this noise by focusing on the diffusion of carbon-containing adsorbates on the surface of Au(110). We show by detailed scanned probe microscopy and density functional theory how the carbon adatom diffusion on the gold surface changes the energy landscape, and how the adatom dipole moment varies with the diffusive motion. Lastly, a simple model for the diffusion noise, which varies quadratically with the variation of the dipole moment, qualitatively reproduces the measured noise spectrum, and the estimate of the noise spectral density is in accord with measured values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A CUMULATIVE MIGRATION METHOD FOR COMPUTING RIGOROUS TRANSPORT CROSS SECTIONS AND DIFFUSION COEFFICIENTS FOR LWR LATTICES WITH MONTE CARLO

A new method for computing homogenized assembly neutron transport cross sections and dif- fusion coefficients that is both rigorous and computationally efficient is proposed in this paper. In the limit of a homogeneous hydrogen slab, the new method is equivalent to the long-used, and only-recently-published CASMO transport method. The rigorous method is used to demonstrate the sources of inaccuracy in the commonly applied “out-scatter” transport correction. It is also demonstrated that the newly developed method is directly applicable to lattice calculations per- formed by Monte Carlo and is capable of computing rigorous homogenized transport cross sections for arbitrarily heterogeneous lattices. Comparisons of several common transport cross section ap- proximations are presented for a simple problem of infinite medium hydrogen. The new method has also been applied in computing 2-group diffusion data for an actual PWR lattice from BEAVRS benchmark.

Cross sections↗
DOE OSTI2019

High-order two-fluid plasma solver for direct numerical simulations of plasma flows with full transport phenomena

The two-fluid plasma equations for a single ion species, with full transport terms, including temperature and magnetic field dependent ion and electron viscous stresses and heat fluxes, frictional drag force, and ohmic heating terms, have been implemented in the CFDNS code and solved by using sixth-order non-dissipative compact finite differences for plasma flows in several different regimes. In order to be able to fully resolve all the dynamically relevant time and length scales, while maintaining computational feasibility, the assumptions of infinite speed of light and negligible electron inertia have been made. Non-dimensional analysis of the two-fluid plasma equations shows that, by varying the characteristic/background number density, length scale, temperature, and magnetic strength, the corresponding Hall, resistive, and ideal magnetohydrodynamic equations can be recovered as limiting cases. The accuracy and robustness of this two-fluid plasma solver in handling plasma flows in different regimes have been validated against four canonical problems: Alfven and whistler dispersion relations, electromagnetic plasma shock, and magnetic reconnection. For all test cases, by using physical dissipation and diffusion, with negligible numerical dissipation/diffusion, fully converged Direct Numerical Simulation (DNS)-like solutions are obtained when the ion Reynolds number based on the grid size is smaller than a threshold value which is about 2.3. For the magnetic reconnection problem, the results show that the magnetic flux saturation time and value converge when the ion and magnetic Reynolds numbers are large enough. Thus, the DNS-like results become relevant to practical problems with much larger Reynolds numbers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dynamic implicit 3D adaptive mesh refinement for non-equilibrium radiation diffusion

The time dependent non-equilibrium radiation diffusion equations are important for solving the transport of energy through radiation in optically thick regimes and find applications in several fields including astrophysics and inertial confinement fusion. The associated initial boundary value problems that are encountered often exhibit a wide range of scales in space and time and are extremely challenging to solve. To efficiently and accurately simulate these systems we describe our research on combining techniques that will also find use more broadly for long term time integration of nonlinear multi-physics systems: implicit time integration for efficient long term time integration of stiff multi-physics systems, local control theory based step size control to minimize the required global number of time steps while controlling accuracy, dynamic 3D adaptive mesh refinement (AMR) to minimize memory and computational costs, Jacobian Free Newton–Krylov methods on AMR grids for efficient nonlinear solution, and optimal multilevel preconditioner components that provide level independent solver convergence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimal Experimental Design for Inverse Problems in the Presence of Observation Correlations

Optimal experimental design (OED) is the general formalism of sensor placement and decisions on the data collection strategy for engineered or natural experiments. This problem is prevalent in many critical fields such as battery design, numerical weather prediction, geosciences, environmental and urban studies. State-of-the-art computational methods for experimental design do not accommodate correlation structure in observational errors produced by many expensive-to-operate devices such as X-ray machines, radars, and satellites. Discarding evident data correlations leads to biased results, higher expenses, and waste of valuable resources. We present a general formulation of the OED formalism for model-constrained large-scale Bayesian linear inverse problems, where measurement errors are generally correlated. The proposed approach utilizes the Hadamard product of matrices to formulate the weighted-likelihood, and is valid for both finite as well as infinite-dimensional Bayesian inverse problems. Extensive numerical experiments are carried out for empirical verification of the proposed approach using an advection-diffusion model, where the objective is to optimally place a small set of sensors, under a limited budget, to predict the concentration of a contaminant in a closed and bounded domain.

Correlated observations↗
DOE OSTI2025

AutoTandemML: Active Learning Enhanced Tandem Neural Networks for Inverse Design Problems

Inverse design in science and engineering involves determining optimal design parameters that achieve desired performance outcomes, a process often hindered by the complexity and high dimensionality of design spaces, leading to significant computational costs. To tackle this challenge, we propose a novel hybrid approach that combines active learning with Tandem Neural Networks to enhance the efficiency and effectiveness of solving inverse design problems. Active learning allows to selectively sample the most informative data points, reducing the required dataset size without compromising accuracy. We investigate this approach using three benchmark problems: airfoil inverse design, photonic surface inverse design, and scalar boundary condition reconstruction in diffusion partial differential equations. We demonstrate that integrating active learning with Tandem Neural Networks outperforms standard approaches across the benchmark suite, achieving better accuracy with fewer training samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Shape effect on drying behavior of cement-based materials: Mechanisms and numerical analysis

The shape of the specimen or structure has a direct impact on the behavior of drying concrete. This effect is not taken into account in most of shrinkage models and codes. Only the current B4 model and its previous version B3 model incorporate a shape factor. The determination of this coefficient is based on the nonlinear moisture diffusion analysis, which can explain the shape effect on the shrinkage rate. However, the model integrates this coefficient in the ultimate shrinkage values as well. An experimental study has been performed to confirm and understand this behavior. The mass loss and drying shrinkage of cylinders showed higher rate and ultimate values than the prisms, for the same effective cross section thickness. To explain this result, the drying, the differential shrinkage, the internal stress and the damaged depth were determined for both shapes through numerical modeling. The main input data of the model were the measured mass loss and shrinkage. The calculated desorption isotherm curve of the cylinder was below that of the prism, which is consistent with its higher ultimate mass-loss. The determination of stress profiles indicates slower stress mitigation for the cylinder. The cylinder develops a larger relative damaged area, defined as the part of the specimen where cracking is likely to occur due to tensile stresses. The results actually show that differential shrinkage between the edge and the core is more pronounced for the cylinder and decreases with time.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimating viscoelastic compliance of desiccating cementitious materials using drying prism tests

Highlights: • Determining relative humidity and degree of reaction of desiccating cementitious materials via an integrated method • Extracting moisture diffusion coefficient of cement mortar using the mass loss data of the prism specimens • Estimating uniaxial viscoelastic compliance of cement mortar using the shrinkage strain data of the prism specimens An integrated modeling approach to determining internal relative humidity and degree of reaction of desiccating cementitious materials has been developed. By simultaneously accounting for both self-desiccation and external drying, the model is capable of predicting the evolution of material properties of desiccating cementitious materials. Using the mass loss data of the prism specimens, the moisture diffusion coefficient of a nonlinear model for cement mortar was determined. Additionally, a previous poroviscoelastic shrinkage model was modified and extended. Through comparison of predicted and measured axial strain of the prism specimens, the viscoelastic compliance of cement mortar was extracted. The present work revealed that it is possible to use a simple drying prism test to fit the moisture diffusion coefficient and creep compliance of cementitious materials, though the comparison of the extracted viscoelastic compliance with measured compliance was only reasonable if the outer layer of the drying mortar was presumed to have microcracking.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach

During plastic deformation of crystalline materials, point defects such as vacancies and interstitials are generated by jogs on moving dislocations. A detailed model for jog formation and transport during plastic deformation was developed within the vector density-based continuum dislocation dynamics framework. Here as a part of this model, point defect generation associated with jog transport was formulated in terms of the volume change due to the non-conservative motion of jogs. Balance equations for the vacancies and interstitials including their rate of generation due to jog transport were also formulated. A two-way coupling between point defects and dislocation dynamics was then completed by including the stress contributed by the eigen-strain of point defects. A jog drag stress was further introduced into the mobility law of dislocations to account for the energy dissipation during point defects generation. A number of test problems and a fully coupled simulation of dislocation dynamics and point defects generation and diffusion were performed. The results show that there is an asymmetry of vacancy and interstitial generation due to the different formation energies of the two types of defects. The results also show that a higher hardening rate and a higher dislocation density are obtained when the point defect generation mechanism is coupled to dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Contraction of polymer gels created by the activity of molecular motors

Here, we propose a theory based on non-equilibrium thermodynamics to describe the mechanical behavior of an active polymer gel created by the inclusion of molecular motors in its solvent. When activated, these motors attach to the chains of the polymer network and shorten them creating a global contraction of the gel, which mimics the active behavior of a cytoskeleton. The power generated by these motors is obtained by an ATP hydrolysis reaction, which transduces chemical energy into mechanical work. The latter is described by an increment of strain energy in the gel due to an increased stiffness. This effect is described with an increment of the cross-link density in the polymer network, which reduces its entropy. The theory then considers polymer network swelling and species diffusion to describe the transient passive behavior of the gel. We finally formulate the problem of uniaxial contraction of a slab of gel and compare the results with experiments, showing good agreement.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Velocity diffusion of energetic electrons in the solar wind

Particle diffusion in velocity space is studied on the basis of 1D simulations of Langmuir turbulence generated by electron beams in solar wind plasmas. Using a large amount of particle trajectories calculated with a great accuracy and over long times and analyzing them with statistical algorithms, the diffusion coefficients of particles in wave packets are estimated, as well as their relation to the waves’ intensities and spectra and their dependence on the average level of background plasma density fluctuations. Results are compared with analytical solutions provided by the quasilinear theory of weak turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Cosmic ray acceleration at perpendicular shocks in supernova remnants

Supernova remnants (SNRs) are believed to accelerate particles up to high energies through the mechanism of diffusive shock acceleration (DSA). Except for direct plasma simulations, all modeling efforts must rely on a given form of the diffusion coefficient, a key parameter that embodies the interactions of energetic charged particles with magnetic turbulence. The so-called Bohm limit is commonly employed. In this paper, we revisit the question of acceleration at perpendicular shocks, by employing a realistic model of perpendicular diffusion. Our coefficient reduces to a power law in momentum for low momenta (of index α), but becomes independent of the particle momentum at high momenta (reaching a constant value κ{sub ∞} above some characteristic momentum p {sub c}). We first provide simple analytical expressions of the maximum momentum that can be reached at a given time with this coefficient. Then we perform time-dependent numerical simulations to investigate the shape of the particle distribution that can be obtained when the particle pressure back-reacts on the flow. We observe that for a given index α and injection level, the shock modifications are similar for different possible values of p {sub c}, whereas the particle spectra differ markedly. Of particular interest, low values of p {sub c} tend to remove the concavity once thought to be typical of non-linear DSA, and result in steep spectra, as required by recent high-energy observations of Galactic SNRs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Perpendicular diffusion of energetic particles in noisy reduced magnetohydrodynamic turbulence

A model for noisy reduced magnetohydrodynamic turbulence was recently proposed. This model was already used to study the random walk of magnetic field lines. In the current article we use the same model to investigate the diffusion of energetic particles across the mean magnetic field. To compute the perpendicular diffusion coefficient, two analytical theories are used, namely, the Non-Linear Guiding Center theory and the Unified Non-Linear Transport (UNLT) theory. It is shown that the two theories provide different results for the perpendicular diffusion coefficient. We also perform test-particle simulations for the aforementioned turbulence model. We show that only the UNLT theory describes perpendicular transport accurately, confirming that this is a powerful tool in diffusion theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A Novel Algorithm for Solving the Multidimensional Neutron Transport Equation on Massively Parallel Architectures

We employ the Integral Transport Matrix Method (ITMM) as the kernel of new parallel solution methods for the discrete ordinates approximation of the within-group neutron transport equation. The ITMM abandons the repetitive mesh sweeps of the traditional source iterations (SI) scheme in favor of constructing stored operators that account for the direct coupling factors among all the cells' fluxes and between the cells' and boundary surfaces' fluxes. The main goals of this work are to develop the algorithms that construct these operators and employ them in the solution process, determine the most suitable way to parallelize the entire procedure, and evaluate the behavior and parallel performance of the developed methods with increasing number of processes, P. The fastest observed parallel solution method, Parallel Gauss-Seidel (PGS), was used in a weak scaling comparison with the PARTISN transport code, which uses the source iteration (SI) scheme parallelized with the Koch-baker-Alcouffe (KBA) method. Compared to the state-of-the-art SI-KBA with diffusion synthetic acceleration (DSA), this new method- even without acceleration/preconditioning-is completitive for optically thick problems as P is increased to the tens of thousands range. For the most optically thick cells tested, PGS reduced execution time by an approximate factor of three for problems with more than 130 million computational cells on P = 32,768. Moreover, the SI-DSA execution times's trend rises generally more steeply with increasing P than the PGS trend. Furthermore, the PGS method outperforms SI for the periodic heterogeneous layers (PHL) configuration problems. The PGS method outperforms SI and SI-DSA on as few as P = 16 for PHL problems and reduces execution time by a factor of ten or more for all problems considered with more than 2 million computational cells on P = 4.096.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Challenges in simulating ground interacting nuclear explosions

This paper summarizes recent above-ground nuclear explosion simulations as part of a broader effort to better characterize conditions within a fireball that may influence the chemical evolution of bomb materials and other materials entrained from the local explosion environment. A critical component of this work is validation against historic footage of atmospheric testing, requiring that we understand how the frequency-dependent sensitivity of the utilized film footage influences data captured in such images. We focus first on the early physics of a nuclear explosion in the atmosphere before discussing some of the technical challenges we seek to capture in late-time models that include more complex emplacement conditions and subsurface features. We discuss required physics packages (compressible hydrodynamics, radiation transport, as well as necessary ancillary tables such as equations of state (EOS) and opacities). Additionally, we note reasonable “shortcuts” one may make and their limitations, e.g., using ideal gas EOS, replacing spectrally resolved radiation with spectrally averaged radiation, and exchanging deterministic transport with diffusion. We then discuss an approach to achieving an equilibrated initial stress state for problems where buoyancy and subsurface lithostatic stress are important. Our methodology is presented in the context of LLNL’s ALE3D multiphysics code but may readily be implemented in other codes. In this paper, we start with a description of the challenges of NUDET simulations, followed by a presentation of the simulated intensity (flux) as it would appear on an analysis of the Dixie test. We then progressively introduce additional complexity in subsequent sections (near-surface burst and gravity initialization) before concluding.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

A conservative nonlocal convection–diffusion model and asymptotically compatible finite difference discretization

Here in this paper, we first propose a nonlocal convection–diffusion model, in which the convection term is constructed in a special upwind manner so that mass conservation and maximum principle are maintained in any space dimension. The well-posedness of the proposed nonlocal model and its convergence to the classical local convection–diffusion model are established. A quadrature-based finite difference discretization is then developed to numerically solve the nonlocal problem and it is shown to be consistent and unconditionally stable. We further demonstrate that the numerical scheme is asymptotically compatible, that is, the approximate solutions converge to the exact solution of the corresponding local problem when δ → 0 and h → 0. Numerical experiments are also performed to complement the theoretical analysis.

42 ENGINEERING↗