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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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DOE OSTI2025

Understanding the Transport Properties of Methane–Hydrogen Mixtures under the Interior Conditions of Ice Giants

Inaccuracy in our knowledge of the transport properties of relevant mixtures under planetary interior conditions is a roadblock in predicting the observable properties of planets in our solar system and beyond. In this work, we investigate methane–hydrogen mixtures using data sets obtained from density functional theory calculations for the electronic structure, combined with molecular dynamics simulations for the ions for a wide range of pressure and temperature. Hydrogen concentration significantly affects the equation of state (EOS) but has little influence on transport properties. We provide an analytical expression to model thermal EOS and transport properties as a function of hydrogen content, with the maximum deviation observed at low P–T conditions. These insights are particularly relevant to improve the planetary models and enhance our ability to predict the properties of “ice” giants and beyond.

Methane↗
DOE OSTI2021

Highly Accurate Experimental Heave Decay Tests with a Floating Sphere: A Public Benchmark Dataset for Model Validation of Fluid–Structure Interaction

Highly accurate and precise heave decay tests on a sphere with a diameter of 300 mm were completed in a meticulously designed test setup in the wave basin in the Ocean and Coastal Engineering Laboratory at Aalborg University, Denmark. The tests were dedicated to providing a rigorous benchmark dataset for numerical model validation. The sphere was ballasted to half submergence, thereby floating with the waterline at the equator when at rest in calm water. Heave decay tests were conducted, wherein the sphere was held stationary and dropped from three drop heights: a small drop height, which can be considered a linear case, a moderately nonlinear case, and a highly nonlinear case with a drop height from a position where the whole sphere was initially above the water. The precision of the heave decay time series was calculated from random and systematic standard uncertainties. At a 95% confidence level, uncertainties were found to be very low—on average only about 0.3% of the respective drop heights. Physical parameters of the test setup and associated uncertainties were quantified. A test case was formulated that closely represents the physical tests, enabling the reader to do his/her own numerical tests. The paper includes a comparison of the physical test results to the results from several independent numerical models based on linear potential flow, fully nonlinear potential flow, and the Reynolds-averaged Navier–Stokes (RANS) equations. A high correlation between physical and numerical test results is shown. The physical test results are very suitable for numerical model validation and are public as a benchmark dataset.

42 ENGINEERING↗
DOE OSTI2025

A semi-analytic estimate for the effective sound speed counterterm in the EFTofLSS

The Effective Field Theory of Large Scale Structure (EFTofLSS) has found tremendous success as a perturbative framework for the evolution of large scale structure, and it is now routinely used to compare theoretical predictions against cosmological observations. The model for the total matter field includes one nuisance parameter at 1-loop order, the effective sound speed, which can be extracted by matching the EFT to full N-body simulations. In this work we first leverage the Layzer-Irvine cosmic energy equation to show that the equation of state can be exactly computed with knowledge of the fully nonlinear power spectrum. When augmented with separate universe methods, we show one can estimate the effective sound speed. This estimate is in good agreement with simulation results, with errors at the few tens of percent level. Here, we apply our method to investigate the cosmology dependence of the effective sound speed and to shed light on what cosmic structures shape its value.

Cosmological perturbation theory in GR and beyond↗
DOE OSTI2023

Multiscale modeling for high burnup structure formation and associated pulverization

This report summarizes the lower length scale modeling work performed in the fiscal year 2023 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstrutural evolution and associated pulverization criteria in the high burnup regions. This year, the resolution mechanisms within the cluster dynamics code has been updated and it influence on the bubble growth in HBS regions at the mesoscale is studied. To improve the accuracy of phase-field models of fission gas bubble growth, a new Helmholtz free energy for high-density Xe gas is derived from a virial equation of state. Two previously used strategies for representing net vacancy production in phase-field models of fission gas bubble growth are compared with each other and with analytical models of bubble growth. The vacancy source only model is found to be more convenient to parameterize realistically compared with the vacancy source+sink model. Furthermore, the phase-field-fracture simulation have been performed using MD- informed failure stress values and realistic HBS structure obtained from the phase-field simulations. We also present the uncertainty bands on prediction of the critical stress to account for the effect of the lower length scale variabilities on the failure criteria at the mesoscale. It is observed that pulverization may occur in partially restructured regions with restructuring fraction as low as 17%. In light of this, an update to the BISON’s pulverization criteria is recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Parallel projection—An improved return mapping algorithm for finite element modeling of shape memory alloys

Here, we present a novel finite element analysis of inelastic structures containing Shape Memory Alloys (SMAs). Phenomenological constitutive models for SMAs lead to material nonlinearities, that require substantial computational effort to resolve. Finite element analysis methods, which rely on Gauss quadrature integration schemes, must solve two sets of coupled differential equations: one at the global level and the other at the local, i.e. Gauss point level. In contrast to the conventional return mapping algorithm, which solves these two sets of coupled differential equations separately using a nested Newton procedure, we propose a scheme to solve the local and global differential equations simultaneously. In the process we also derive closed-form expressions used to update the internal/constitutive state variables, and unify the popular closest-point and cutting plane methods with our formulas. Numerical testing indicates that our method allows for larger thermomechanical loading steps and provides increased computational efficiency, over the standard return mapping algorithm.

42 ENGINEERING↗
DOE OSTI2020

First-principles equations of state and structures of liquid metals in multi-megabar conditions

Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state ( EOS) and structures of four metals (Cu, Fe, Pb, and Sn) at 1.5–5 megabar conditions and 5 × 10 3 –4 × 10 4 K. Our first-principles EOS data enable evaluating the performance of four EOS models in predicting Hugoniot densities and temperatures of the four systems. We find the melting temperature of Cu is 1000–2000 K higher and shows a similar Clapeyron slope, in comparison to those of Fe. Our structure, coordination number, and diffusivity analysis indicates all the four liquid metals form similar simple close-packed structures. Our results set theoretical benchmarks for EOS development and structures of metals in their liquid states and under dynamic compression.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Convex Q-Learning in Continuous Time with Application to Dispatch of Distributed Energy Resources

Convex Q-learning is a recent approach to reinforcement learning, motivated by the possibility of a firmer theory for convergence, and the possibility of making use of greater a priori knowledge regarding policy or value function structure. This paper explores algorithm design in the continuous time domain, with a finite-horizon optimal control objective. The main contributions are (i) The new Q-ODE: a model-free characterization of the Hamilton-Jacobi-Bellman equation. (ii) A formulation of Convex Q-learning that avoids approximations appearing in prior work. The Bellman error used in the algorithm is defined by filtered measurements, which is necessary in the presence of measurement noise. (iii) Convex Q-learning with linear function approximation is a convex program. It is shown that the constraint region is bounded, subject to an exploration condition on the training input. (iv) The theory is illustrated in application to resource allocation for distributed energy resources, for which the theory is ideally suited.

Lu, Fan↗
DOE OSTI2021

Integrability and Symmetries of Classical Geometries

This research project had two major objectives: advancement in constructing quantum theory of gravity and analytical understanding of strongly--coupled systems. The project contributed to advancing quantum theory of gravity by studying dynamics of black holes. A comprehensive analysis of excitations of rotating black holes in arbitrary dimensions has been performed, all solutions of Maxwell's equations as well as their generalizations to arbitrary p-forms in such backgrounds have been constructed, and a significant progress towards extension of these results to gravitational waves has been made. The project also advanced theoretical understanding of strongly-coupled theories by analyzing properties of exactly-solvable (integrable) models. A new method for solving dynamical equations for various fields in a large class of backgrounds without isometries has been developed, and this technique was used to extract spectra of supergravity modes in several integrable string theories. The analytical structure of large classes of integrable string theories has also been analyzed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

ExaWind: Predictive Wind Energy Simulations

This presentation describes the ExaWind project and the team's progress in creating a suite of performance-portable codes designed for predictive simulations of wind farms on next-generation exascale-class supercomputers. Such simulations will require the resolution of scales spanning many orders of magnitude, from blade boundary layers to wind farm flow structures. In the U.S., the first exascale systems will be GPU accelerated, and different GPU manufacturers have been chosen for the different systems. At the heart of the ExaWind software is a hybrid-solver approach based on the codes Nalu-Wind and AMR-Wind, which are computational fluid dynamics solvers for the incompressible Navier-Stokes equations. Nalu-Wind is an unstructured-grid code used to resolve wind turbine geometry and blade boundary layers, whereas AMR-Wind is a structured-grid background solver for atmospheric turbulent flow and turbine wake propagation. The models are coupled with overset meshes and global linear systems are approximated through a loose-coupling algorithm. Results will include validation-quality high-fidelity simulations and strong/weak scaling results from the Summit supercomputer.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2023

Multi-mode quasi-static excitation for systems with nonlinear joints

Finite element models can be used to model and predict the hysteresis and energy dissipation exhibited by nonlinear joints in structures. As a result of the nonlinearity, the frequency and damping of a mode is dependent on excitation amplitude, and when the modes remain uncoupled, quasi-static modal analysis has been shown to efficiently predict this behavior. However, in some cases the modes have been observed to couple such that the frequency and damping of one mode is dependent on the amplitude of other modes. To model the interactions between modes, one must integrate the dynamic equations in time, which is several orders of magnitude more expensive than quasi-static analysis. This work explores an alternative where quasi-static forces are applied in the shapes of two or more modes of vibration simultaneously, and the resulting load–displacement curves are used to deduce the effect of other modes on the effective frequency and damping of the mode in question. This methodology is demonstrated on a simple 2D cantilever beam structure with a single bolted joint which exhibits micro-slip nonlinearity over a range of vibration amplitudes. The predicted frequency and damping are compared with those extracted from a few expensive dynamic simulations of the structure, showing that the quasi-static approach produces reasonable albeit highly conservative bounds on the observed dynamics. This framework is also demonstrated on a 3D structure where dynamic simulations are infeasible.

42 ENGINEERING↗
DOE OSTI2021

Unexpected Scaling of Peak Acceleration for a Yielding Mass-Spring System Subjected to a Triangular Base Acceleration Pulse

The use of bounding scenarios is a common practice that greatly simplifies the design and qualification of structures. However, this approach implicitly assumes that the quantities of interest increase monotonically with the input to the structure, which is not necessarily true for nonlinear structures. This paper surveys the literature for observations of nonmonotonic behavior of nonlinear systems and finds such observations in both the earthquake engineering and applied mechanics literature. Numerical simulations of a single degree-of-freedom mass-spring system with an elastic–plastic spring subjected to a triangular base acceleration pulse are then presented, and it is shown that the relative acceleration of this system scales nonmonotonically with the input magnitude in some cases. The equation of motion for this system is solved symbolically and an approximate expression for the relative acceleration is developed, which qualitatively agrees with the nonmonotonic behavior seen in the numerical results. The nonmonotonicity is investigated and found to be a result of dynamics excited by the discontinuous derivative of the base acceleration pulse, the magnitude of which scales nonmonotonically with the input magnitude due to the fact that the first yield of the spring occurs earlier as the input magnitude is increased. The relevance of this finding within the context of defining bounding scenarios is discussed, and it is recommended that modeling be used to perform a survey of the full range of possible inputs prior to defining bounding scenarios.

42 ENGINEERING↗
DOE OSTI2021

Deep learning of parameterized equations with applications to uncertainty quantification

We propose a learning algorithm for discovering unknown parameterized dynamical systems by using observational data of the state variables. Our method is built upon and extends the recent work of discovering unknown dynamical systems, in particular those using deep neural network (DNN). We propose a DNN structure, largely based upon the residual network (ResNet), to not only learn the unknown form of the governing equation but also take into account the random effect embedded in the system, which is generated by the random parameters. Once the DNN model is successfully constructed, it is able to produce system prediction over longer term and for arbitrary parameter values. For uncertainty quantification, it allows us to conduct uncertainty analysis by evaluating solution statistics over the parameter space.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory

Ceramic waste forms are designed to immobilize radionuclides for permanent disposal in geological repositories. One of the principal criteria for the effective incorporation of waste elements is their compatibility with the host material. In terms of performance under environmental conditions, the resistance of the waste forms to degradation over long periods of time is a critical concern when they are exposed to natural environments. Due to their unique crystallographic features and behavior in nature environment as exemplified by their natural analogues, ceramic waste forms are capable of incorporating problematic nuclear waste elements while showing promising chemical durability in aqueous environments. Recent studies of apatite- and hollandite-structured waste forms demonstrated an approach that can predict the compositions of ceramic waste forms and their long-term dissolution rate by a combination of computational techniques including machine learning, first-principles thermodynamics calculations, and modeling using kinetic rate equations based on critical laboratory experiments. By integrating the predictions of elemental incorporation and degradation kinetics in a holistic framework, the approach could be promising for the design of advanced ceramic waste forms with optimized incorporation capacity and environmental degradation performance. Such an approach could provide a path for accelerated ceramic waste form development and performance prediction for problematic nuclear waste elements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

SuperScreen: An open-source package for simulating the magnetic response of two-dimensional superconducting devices

Quantitative understanding of the spatial distribution of magnetic fields and Meissner screening currents in two-dimensional (2D) superconductors and mesoscopic thin film superconducting devices is critical to interpreting the results of magnetic measurements of such systems. Here, we introduce SuperScreen, an open-source Python package for simulating the response of 2D superconductors to trapped flux and applied time-independent or quasi-DC magnetic fields for any value of the effective magnetic penetration depth, Λ. Given an applied magnetic field, SuperScreen solves the 2D London equation using an efficient matrix inversion method to obtain the Meissner currents and magnetic fields in and around structures composed of one or more superconducting thin films of arbitrary geometry with spatially nonuniform magnetic penetration depth. SuperScreen can be used to model screening effects and calculate self- and mutual-inductance in superconducting devices, and simulate the magnetic response of inhomogeneous 2D superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radiation GRMHD Models of Accretion onto Stellar-mass Black Holes. I. Survey of Eddington Ratios

We summarize results from a survey of radiation-dominated black hole accretion flows across a wide range of mass accretion rates, as well as two values of black hole spin and initial magnetic field geometry. These models apply an algorithm targeting direct solutions to the radiation transport equation in full general relativity and have been enabled by access to modern exascale computing systems. Super-Eddington accretion flows form geometrically thick radiation-pressure-supported disks that drive powerful equatorial outflows. A narrow funnel-shaped photosphere in the inner region results in very low radiative efficiencies in this regime. The structure of near- and sub-Eddington accretion depends on whether there is net vertical magnetic flux at the midplane of the disk. With net flux, the disk forms a thin, dense layer at the midplane surrounded by a magnetically dominated corona, whereas without net flux, the disk remains magnetically dominated everywhere. Although none of our models achieve the magnetically arrested disk regime, those with net vertical flux and a rapidly spinning black hole still produce powerful relativistic jets. Our calculations adopt simple opacity models (with scalings appropriate to stellar-mass black hole accretion). We discuss the application of our results to observations of X-ray binaries and ultraluminous X-ray sources such as Cyg X-3 and SS433. We also speculate on the application of our super-Eddington models to the interpretation of little red dots recently discovered by JWST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Idealized Offshore Low‐Level Jets for Turbine Structural Impact Considerations

Low-level jets (LLJs) describe conditions in which the wind speed reaches a local maximum with respect to altitude near the surface; they have been observed intermittently in the US mid-Atlantic offshore environment. LLJs pose unique operating conditions for future wind turbines operating in the region, such as negative shear and locally strong veer, but they are not typically considered in existing turbine standards. This work builds upon recent research that explains the formation and evolution of the US mid-Atlantic LLJs through a simple analytical governing equation. We generate several LLJ inflow conditions with varying jet characteristics based on this analytical model and create monotonically sheared (MS) analogues with matched veer to assess the impacts of the LLJ on turbine performance and loading. Using aeroelastic simulations with these inflow conditions on the International Energy Agency 15-MW reference turbine, we find that the LLJ leads to a greater range of tower-top pitching and yawing moments, which could contribute to larger accumulated structural fatigue in components compared to MS inflow. These preliminary results demonstrate a path toward a unified set of test cases for low-level wind maxima that can inform the International Electrotechnical Commission standards related to offshore wind turbine design.

17 WIND ENERGY↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗