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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Power counting to saturation

We present a description of saturation in small 𝑥 deep inelastic scattering from power counting in a top-down effective theory derived from quantum chromodynamics (QCD). A factorization formula isolates the universal physics of the nucleus at leading power in 𝑥. The onset of saturation is then understood as a breakdown in the expansion in an emergent power counting parameter, which is defined by the matrix element of a gauge invariant operator. We identify a new radiation mode, which enables us to extend previous literature by distinguishing the appearance of the saturation scale from the transition to nonlinear evolution.

Astronomy & Astrophysics↗
DOE OSTI2023

MFiX: Fractional-Step Method Implementation

A comprehensive, multiphase computational fluid dynamics (CFD) simulation solves several coupled transport equations including continuity, momentum, species, and energy. Chemical reactions further couple these equations through heats of reaction and rates of formation of products and rates of destruction of reactants. A fractional-step method separates changes attributed to chemical reactions from transport phenomena like convection and diffusion. When the governing equations are split into the transport and reacting components, efficient and independent methodologies can be exploited to solve the different systems. Specifically, discretization of field variable transport equations results in large, sparse matrices which are loosely coupled. These systems are solved in succession using iterative techniques that take advantage of the matrix structure. In contrast, chemical reactions tightly couple field variables locally within the domain (e.g., within a single computational cell) resulting in low dimensional but dense, nonlinear systems that are better solved using direct integration techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Numerical method for solution of systems of non-stationary spatially one-dimensional nonlinear differential equations

A computational scheme and a standard program is proposed for solving systems of nonstationary spatially one-dimensional nonlinear differential equations using Newton's method. The proposed scheme is universal in its applicability and its reduces to a minimum the work of programming. The program is written in the FORTRAN language and can be used without change on electronic computers of type YeS and BESM-6. The standard program described permits the identification of nonstationary (or stationary) solutions to systems of spatially one-dimensional nonlinear (or linear) partial differential equations. The proposed method may be used to solve a series of geophysical problems which take chemical reactions, diffusion, and heat conductivity into account, to evaluate nonstationary thermal fields in two-dimensional structures when in one of the geometrical directions it can take a small number of discrete levels, and to solve problems in nonstationary gas dynamics.

Morozov, S. K.↗
DOE OSTI2021

Non-intrusive data-driven model reduction for differential–algebraic equations derived from lifting transformations

In this paper we present a non-intrusive data-driven approach for model reduction of nonlinear systems. The approach considers the particular case of nonlinear partial differential equations (PDEs) that form systems of partial differential–algebraic equations (PDAEs) when lifted to polynomial form. Such systems arise, for example, when the governing equations include Arrhenius reaction terms (e.g., in reacting flow models) and thermodynamic terms (e.g., the Helmholtz free energy terms in a phase-field solidification model). Using the known structured form of the lifted algebraic equations, the approach computes the reduced operators for the algebraic equations explicitly, using straightforward linear algebra operations on the basis matrices. The reduced operators for the differential equations are inferred from lifted snapshot data using operator inference, which solves a linear least squares regression problem. The approach is illustrated for the nonlinear model of solidification of a pure material. The lifting transformations reformulate the solidification PDEs as a system of PDAEs that have cubic structure. The operators of the lifted system for this solidification example have affine dependence on key process parameters, permitting us to learn a parametric reduced model with operator inference. Numerical experiments show the effectiveness of the resulting reduced models in capturing key aspects of the solidification dynamics.

42 ENGINEERING↗
DOE OSTI2021

Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions

Lateral adsorbate interactions at catalyst surfaces are known to influence adsorption energies and reaction rates. Lattice-based kinetic Monte Carlo (kMC) simulations are able to capture these influences, but such models are typically parameterized for a specific reaction network and catalyst surface. Here we report kMC simulations to probe the influence of lateral interactions on simulated rates, rate orders, apparent activation energies, and Sabatier plots. We construct a simple, two-step reaction network involving a single adsorbate and rate- limiting diatomic dissociation, employ a generic repulsive lateral interaction model consistent with known adsorbate-adsorbate interactions on metal surfaces, and a rate model consistent with known Brønsted-Evans-Polyani relationships for diatomic dissocations. Furthermore, we juxtapose reaction kinetics over a wide range of reaction conditions and catalyst binding energies, as a function of interaction strength. We find that at a given zero-coverage binding energy and external conditions, adsorbate coverage decreases monotonically with increasing interaction strength, but absolute rates can vary linearly or nonlinearly. Interactions flatten the Sabatier volcano and shift the maximum towards stronger binding. Influences on apparent rate orders and activation energies are modest and are sensitive to interaction-induced adsorbate ordering. Model predictions are sensitive to lattice size effects at high coverages. The results, modelled for a simple reaction system, highlight the generic consequences of lateral interactions and guidance for identifying their signatures in observed kinetics.

kinetic Monte Carlo↗
NASA NTRS1988

Computer simulation of multiple pilots flying a modern high performance helicopter

A computer simulation of a human response pilot mechanism within the flight control loop of a high-performance modern helicopter is presented. A human response mechanism, implemented by a low order, linear transfer function, is used in a decoupled single variable configuration that exploits the dominant vehicle characteristics by associating cockpit controls and instrumentation with specific vehicle dynamics. Low order helicopter models obtained from evaluations of the time and frequency domain responses of a nonlinear simulation model, provided by NASA Lewis Research Center, are presented and considered in the discussion of the pilot development. Pilot responses and reactions to test maneuvers are presented and discussed. Higher level implementation, using the pilot mechanisms, are discussed and considered for their use in a comprehensive control structure.

Zipf, Mark E.↗
DOE OSTI2025

Statistical Design of Experiments Enables Rapid Exploration of Perfluorobutane Sulfonate Degradation

The phase-out of long-chain PFAS has led to the proliferation of highly recalcitrant short-chain analogs, and mineralization technologies for these short-chain PFAS are needed to mitigate their deleterious effects on environmental and human health. In this study, we utilize a statistical design of experiments, specifically, response surface methodology, to rapidly evaluate the electrochemical degradation of the short-chain PFAS, perfluorobutane sulfonate (PFBS). We evaluate the impacts of the three primary electrochemical parameters (concentration of PFBS, concentration of supporting electrolyte, and applied current) over multiple orders of magnitude on the three primary reaction outcomes of electrochemical PFBS degradation (incomplete PFBS decomposition, complete PFBS mineralization as fluorine, and anodic energy consumption). Our results correspond with literature and clearly identify the well-known tradeoff between energy consumption and complete mineralization. Intriguingly, partial PFBS decomposition and energy consumption demonstrate nonlinear dependencies in the current/supporting electrolyte concentration space and the current/PFBS concentration space, respectively. These findings highlight the utility of the response surface methodology model to efficiently interrogate a large parameter space, identifying both common results and less-obvious interactions between electrochemical parameters and their influences on reaction outcomes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Time-dependent nonlinear cosmic ray shocks confirming abstract

Numerical studies of time dependent cosmic ray shock structures in planar geometry are interesting because analytical time-independent solutions are available which include the non-linear reactions on the plasma flow. A feature of these time asymptotic solutions is that for higher Mach numbers (M approximately 5) and for a low cosmic ray upstream pressure the solution is not uniquely determined by the usual conservation laws of mass, momentum and energy. These numerical solutions clearly indicate that much work needs to be done before we understand shock acceleration as a time dependent process. The slowness of the process is possibly due to the fact that there is a diffusive flux into the downstream region in addition to the usual advective losses. Analytic investigations of thie phenomenon are required.

Dorfi, E. A.↗
DOE OSTI2025

Opportunities for gas-phase science at short-wavelength free-electron lasers with undulator-based polarization control

Free-electron lasers (FELs) are the world's most brilliant light sources with rapidly evolving technological capabilities in terms of ultrabright and ultrashort pulses over a large range of photon energies. Their revolutionary and innovative developments have opened new fields of science regarding nonlinear light-matter interaction, the investigation of ultrafast processes from specific observer sites, and approaches to imaging matter with atomic resolution. A core aspect of FEL science is the study of isolated and prototypical systems in the gas phase with the possibility of addressing well-defined electronic transitions or particular atomic sites in molecules. Notably for polarization-controlled short-wavelength FELs, the gas phase offers new avenues for investigations of nonlinear and ultrafast phenomena in spin-orientated systems, for decoding the function of the chiral building blocks of life as well as steering reactions and particle emission dynamics in otherwise inaccessible ways. This roadmap comprises descriptions of technological capabilities of facilities worldwide, innovative diagnostics and instrumentation, as well as recent scientific highlights, novel methodology, and mathematical modeling. The experimental and theoretical landscape of using polarization controllable FELs for dichroic light-matter interaction in the gas phase will be discussed and comprehensively outlined to stimulate and strengthen global collaborative efforts of all disciplines. Published by the American Physical Society 2025

Ilchen, Markus↗
DOE OSTI2021

Coupled radiation transport and plasma physics for ICF simulations [Slides]

Describing high-temperature plasmas requires inclusion of several nonlinear coupled physics, including ion kinetics - for each isotope species present in the plasma, electron kinetics, thermal radiative transfer (TRT), electromagnetic description, and nuclear reactions (fusion burn). Simulating plasmas in ICF hohlraums aims to solve kinetic ions (particles), fluid electrons, energetic electrons, electromagnetics, kinetic radiation (MG DP solver), and laser-plasma interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1984

Chemoviscosity modeling for thermosetting resins - I

A new analytical model for chemoviscosity variation during cure of thermosetting resins was developed. This model is derived by modifying the widely used WLF (Williams-Landel-Ferry) Theory in polymer rheology. Major assumptions involved are that the rate of reaction is diffusion controlled and is linearly inversely proportional to the viscosity of the medium over the entire cure cycle. The resultant first order nonlinear differential equation is solved numerically, and the model predictions compare favorably with experimental data of EPON 828/Agent U obtained on a Rheometrics System 4 Rheometer. The model describes chemoviscosity up to a range of six orders of magnitude under isothermal curing conditions. The extremely non-linear chemoviscosity profile for a dynamic heating cure cycle is predicted as well. The model is also shown to predict changes of glass transition temperature for the thermosetting resin during cure. The physical significance of this prediction is unclear at the present time, however, and further research is required. From the chemoviscosity simulation point of view, the technique of establishing an analytical model as described here is easily applied to any thermosetting resin. The model thus obtained is used in real-time process controls for fabricating composite materials.

Hou, T. H.↗
DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Automated Resonance Fitting for Nuclear Data Evaluation

Global and national efforts to deliver high-quality nuclear data to users have a wide-ranging impact, affecting applications in national security, reactor operations, basic science, medicine, and more. Cross section evaluation is a major part of this effort, combining theory and experimentation to produce recommended values and uncertainties for reaction probabilities. Resonance region evaluation is a specialized type of nuclear data evaluation that can require significant manual effort and months of time from expert scientists. In this article, non-convex non-linear optimization methods are combined with concepts of inferential statistics to infer a resonance model from experimental data in an automated manner that is not dependent on prior evaluation(s). This methodology aims to enhance the workflow of a resonance evaluator by minimizing time, effort, and the potential for bias from prior assumptions, while enhancing reproducibility and documentation, thereby addressing well-known challenges in the field.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Highly Tunable Thiol-Ene Photoresins for Volumetric Additive Manufacturing

Volumetric additive manufacturing (VAM) forms complete 3D objects in a single photocuring operation without layering defects, enabling 3D printed polymer parts with mechanical properties similar to their bulk material counterparts. This study presents the first report of VAM-printed thiol-ene resins. With well-ordered molecular networks, thiol-ene chemistry accesses polymer materials with a wide range of mechanical properties, moving VAM beyond the limitations of commonly used acrylate formulations. Since free-radical thiol-ene polymerization is not inhibited by oxygen, the nonlinear threshold response required in VAM is introduced by incorporating 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) as a radical scavenger. Tuning of the reaction kinetics is accomplished by balancing inhibitor and initiator content. Coupling this with quantitative measurements of the absorbed volumetric optical dose allows control of polymer conversion and gelation during printing. Importantly, this work thereby establishes the first comprehensive framework for spatial–temporal control over volumetric energy distribution, demonstrating structures 3D printed in thiol-ene resin by means of tomographic volumetric VAM. Mechanical characterization of this thiol-ene system, with varied ratios of isocyanurate and triethylene glycol monomers, reveals highly tunable mechanical response far more versatile than identical acrylate-based resins. This broadens the range of materials and properties available for VAM, taking another step toward high-performance printed polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling

The mode of asymmetric induction in an enantioselective intramolecular allylic substitution reaction catalyzed by a combination of palladium and a chiral phosphoric acid was investigated by a combined experimental and statistical modeling approach. Experiments to probe nonlinear effects, the reactivity of deuterium-labeled substrates, and control experiments revealed that nucleophilic attack to the π-allylpalladium intermediate is the enantio-determining step, in which the chiral phosphate anion is involved in stereoinduction. Here, using multivariable linear regression analysis, we determined that multiple noncovalent interactions with the chiral environment of the phosphate anion are integral to enantiocontrol in the transition state. The synthetic protocol to form chiral pyrrolidines was further applied to the asymmetric construction of C-O bonds at fully substituted carbon centers in the synthesis of chiral 2,2-disubstituted benzomorpholines.

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

Quantifying Stern layer water alignment before and during the oxygen evolution reaction

While water’s oxygen is the electron source in the industrially important oxygen evolution reaction, the strong absorber problem clouds our view of how the Stern layer water molecules orient themselves in response to applied potentials. Here, we report nonlinear optical measurements on nickel electrodes held at pH 13 indicating a disorder-to-order transition in the Stern layer water molecules before the onset of Faradaic current. A full water monolayer (1.1 × 10 15 centimeter −2 ) aligns with oxygen atoms pointing toward the electrode at +0.8 volt and the associated work is 80 kilojoule per mole. Our experiments identify water flipping energetics as a target for understanding overpotentials, advance molecular electrochemistry, provide benchmarks for electrical double layer models, and serve as a diagnostic tool for understanding electrocatalysis.

Science & Technology - Other Topics↗