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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Computational and Experimental Evaluation of Peroxide Oxidants for Amine-Peroxide Redox Polymerization

Amine–peroxide redox polymerization (APRP) is the prevalent method for producing radical-based polymers in the many industrial and medical applications where light or heat activation is impractical. We recently developed a detailed description of the APRP initiation process through a combined computational and experimental effort to show that APRP proceeds through SN2 attack by the amine on the peroxide, followed by the rate-determining homolysis of the resulting intermediate. Using this new mechanistic understanding, a variety of peroxides were computationally predicted to initiate APRP with fast kinetics. In particular, the rate of APRP initiation can be improved by radical and anion stabilization through increased p-electron conjugation or by increasing the electrophilicity of the peroxy bond through the addition of electron-withdrawing groups. On the other hand, the addition of electron-donating groups lowered the initiation rate. These design principles enabled the computational prediction of several new peroxides that exhibited improved initiation rates over the commonly used benzoyl peroxide. For example, the addition of nitro groups (NO2) to the para positions of benzoyl peroxide resulted in a theoretical radical generation rate of 1.9 × 10–9 s–1, which is ~150 times faster than the 1.3 × 10–11 s–1 radical generation rate observed with unsubstituted benzoyl peroxide. These accelerated kinetics enabled the development of a redox-based direct-writing process that exploited the extremely rapid reactivity of an optimized redox pair with a custom inkjet printer, capable of printing custom shapes from polymerizing resins without heat or light. Furthermore, the application of more rapid APRP kinetics could enable the acceleration of existing industrial processes, make new industrial manufacturing methods possible, and improve APRP compatibility with biomedical applications through reduced initiator concentrations that still produce rapid polymerization rates.

functional polymers↗
DOE OSTI2024

Preliminary results of the 2023 International Fermilab Booster Studies

Here, an overview is given of the methods and preliminary results from dedicated beam studies on three topics conducted over five days in July 2023. In the first study, the Fermilab Booster magnets were held constant at magnetic fields corresponding to the injection energy. The beam loss and emittance growth were observed under varying intensity, tunes, and sextupole resonances. The corresponding beam conditions were also simulated with the MADX-SC code [1]. In the second study, measurements of the vertical half-integer resonance and correction methods are conducted for high-intensity beams ramping in the Booster. Finally, syncho-betatron instabilities are observed during transition-crossing in the Booster under strong space-charge conditions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Experiments and Simulations on the Turbulent, Rarefaction Wave Driven Rayleigh–Taylor Instability

Experiments were performed to observe the growth of the turbulent, Rayleigh–Taylor unstable mixing layer generated between air and SF 6 , with an Atwood number of A=(ρ 2 –ρ 1 )/(ρ 2 +ρ 1 ) = 0.64, where ρ 1 and ρ 2 are the densities of air and SF 6 , respectively. A nonconstant acceleration with an average value of 2300g 0 , where g 0 is the acceleration due to gravity, was generated by interaction of the interface between the two gases with a rarefaction wave. Three-dimensional, multimode perturbations were generated on the diffuse interface, with a diffusion layer thickness of δ = 3.6 mm, using a membraneless vertical oscillation technique, and 20 experiments were performed to establish a statistical ensemble. The average perturbation from this ensemble was extracted and used as input for a numerical simulation using the Lawrence Livermore National Laboratory (LLNL) Miranda code. Good qualitative agreement between the experiment and simulation was observed, while quantitative agreement was best at early to intermediate times. Several methods were used to extract the turbulent growth constant α from experiments and simulations while accounting for time varying acceleration. Experimental, average bubble and spike asymptotic self-similar growth rate values range from α = 0.022 to α = 0.032 depending on the method used, and accounting for variable acceleration. Values found from the simulations range from α = 0.024 to α = 0.041. Here, the values of α measured in the experiments are lower than what are typically measured in the literature but are more in line with those found in recent simulations.

42 ENGINEERING↗
DOE OSTI2023

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

SpF: Enabling Petascale Performance for Pseudospectral Dynamo Models

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community.We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. High-level abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely in-processor. The granularity of domain-decomposition provided by SpF is only constrained by the data-locality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures.In this presentation, we will describe the basic architecture of SpF as well as preliminary performance data and experience with adapting legacy dynamo codes. We will conclude with a discussion of planned extensions to SpF that will provide pseudospectral applications with additional flexibility with regard to time integration, linear solvers, and discretization in the radial direction.

Pseudospectral (PS)↗
NASA NTRS2014

Using SpF to Achieve Petascale for Legacy Pseudospectral Applications

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community. We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. Highlevel abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely inprocessor. The granularity of domain decomposition provided by SpF is only constrained by the datalocality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures. In this presentation, we will describe our experience in porting legacy pseudospectral models, MoSST and DYNAMO, to use SpF as well as present preliminary performance results provided by the improved scalability.

DYNAMO↗
DOE OSTI2024

Neutron transport methods for multiphysics heterogeneous reactor core simulation in Griffin

Griffin is a reactor physics application based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). This work discloses the methods, algorithms, and implementation for simulating heterogeneous reactor dynamics models. Griffin utilizes a discontinuous finite-element method with discrete ordinates (DFEM-S ) to discretize the field variable of the multigroup neutron transport equation. Multiphysics feedback is handled using two-step tabulated cross-section methodology. Feedback quantities are evaluated using the MOOSE-MultiApp system to couple various engineering phenomena, such as heat conduction and thermal fluids. The multiphysics DFEM-S system is solved using fixed-point iteration with a fully asynchronous parallel sweeper, unstructured coarse-mesh finite difference acceleration, and a multi-timescale improved quasi-static method scheme. The implementation is applied to a multiphysics microreactor model, with two transients: one initiated by a single heat-pipe failure and another by control drum rotation. Importantly, these examples demonstrate the ability of Griffin to tractably solve the neutron transport equation considering seven independent variables and feedback.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

FINETUNA: fine-tuning accelerated molecular simulations

Abstract Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomistic systems. However, simulation techniques based on first principles, such as density functional theory (DFT), are limited in their practical use due to their high computational expense. Machine learning approaches have the potential to approximate DFT in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. However, they are limited by their accuracy and the cost of generating labeled data. Here, we present an online active learning framework for accelerating the simulation of atomic systems efficiently and accurately by incorporating prior physical information learned by large-scale pre-trained graph neural network models from the Open Catalyst Project. Accelerating these simulations enables useful data to be generated more cheaply, allowing better models to be trained and more atomistic systems to be screened. We also present a method of comparing local optimization techniques on the basis of both their speed and accuracy. Experiments on 30 benchmark adsorbate-catalyst systems show that our method of transfer learning to incorporate prior information from pre-trained models accelerates simulations by reducing the number of DFT calculations by 91%, while meeting an accuracy threshold of 0.02 eV 93% of the time. Finally, we demonstrate a technique for leveraging the interactive functionality built in to Vienna ab initio Simulation Package (VASP) to efficiently compute single point calculations within our online active learning framework without the significant startup costs. This allows VASP to work in tandem with our framework while requiring 75% fewer self-consistent cycles than conventional single point calculations. The online active learning implementation, and examples using the VASP interactive code, are available in the open source FINETUNA package on Github.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Visual, Optical and Replica Inspections: Surface Preparation of 650 MHz NB Cavity for PIP-II Linac

Surface preparation of niobium superconducting RF cavities is a critical step for achieving good RF performance under the superconducting state. Surface defect, roughness, and contamination affect the accelerating gradient and quality factor of the cavities. We report surface inspection methods used to control the surface processing of 650 MHz cavities designated for the pre-production and prototype cryomodules for PIP-II linac. The cavity surface was routinely inspected visually, with an optical camera, and by microscopic scanning of surface replicas. This article covers details on the surface inspection methods and surface polishing process used to repair the surface.

43 PARTICLE ACCELERATORS↗
NASA NTRS2022

Accelerance Decoupling: An Approach for Removing the Influence of the Test Stand from the Integrated Modal Test

The main objective for launch vehicle (LV) modal testing is to quantify the LV’s modal properties in the free-free state (post pad separation). However, given the size of most LV systems, free-free testing is a challenge and often not feasible. With this, a test stand, typically the launch pad itself, is introduced as the means of support. This shifts the challenge to developing robust numerical methods for removing the influence of the launch pad from the integrated system modal test. The Space Launch System (SLS) is no exception where the mobile launcher (ML) is used to support the vehicle for the integrated modal test (IMT). For the IMT, it is well understood from pre-test analysis with finite element models (FEMs) of the SLS and SLS coupled to ML that the ML has a significant influence on the SLS modal properties especially in the lower frequency range where the primary SLS bending modes exist. An accelerance decoupling (AD) method has been formulated for the purpose of “subtracting out” the influence of the ML from the IMT results. With AD, the SLS decoupled frequency response functions (FRFs) are directly extracted from the IMT FRFs. The subject approach is aimed to utilize measured data only and achieve a robust FRF decoupling scheme. AD is derived from a widely used coupling technique called “Receptance Coupling” (RC). The AD core equation reverses the RC process and utilizes a pair of auxiliary equations that enable the core equation to be resolved based on measured data only. In AD, the decoupled component FRFs are extracted from the coupled system FRFs with a transformation to remove the contribution of the “subtractive component”. This paper addresses the AD’s operational flexibility to resolve SLS free-free modal properties from coupled system measured data but also the possibility to include data from FEM if there is enough confidence in the FEM or if it is asserted that the effect to the final outcome is reasonable.

Accelerance decoupling↗
NASA NTRS2022

Accelerance Decoupling: An Approach for Removing the Influence of the Test Stand from the Integrated Modal Test

The main objective for launch vehicle (LV) modal testing is to quantify the LV’s modal properties in the free-free state (post pad separation). However, given the size of most LV systems, free-free testing is a challenge and often not feasible. With this, a test stand, typically the launch pad itself, is introduced as the means of support. This shifts the challenge to developing robust numerical methods for removing the influence of the launch pad from the integrated system modal test. The Space Launch System (SLS) is no exception where the mobile launcher (ML) is used to support the vehicle for the integrated modal test (IMT). For the IMT, it is well understood from pre-test analysis with finite element models (FEMs) of the SLS and SLS coupled to ML that the ML has a significant influence on the SLS modal properties especially in the lower frequency range where the primary SLS bending modes exist. An accelerance decoupling (AD) method has been formulated for the purpose of “subtracting out” the influence of the ML from the IMT results. With AD, the SLS decoupled frequency response functions (FRFs) are directly extracted from the IMT FRFs. The subject approach is aimed to utilize measured data only and achieve a robust FRF decoupling scheme. AD is derived from a widely used coupling technique called “Receptance Coupling” (RC). The AD core equation reverses the RC process and utilizes a pair of auxiliary equations that enable the core equation to be resolved based on measured data only. In AD, the decoupled component FRFs are extracted from the coupled system FRFs with a transformation to remove the contribution of the “subtractive component”. This paper addresses the AD’s operational flexibility to resolve SLS free-free modal properties from coupled system measured data but also the possibility to include data from FEM if there is enough confidence in the FEM or if it is asserted that the effect to the final outcome is reasonable.

Accelerance decoupling↗
NASA NTRS2022

Accelerance Decoupling: An Approach for Removing the Influence of the Test Stand from the Integrated Modal Test

The main objective for launch vehicle (LV) modal testing is to quantify the LV’s modal properties in the free-free state (post pad separation). However, given the size of most LV systems, free-free testing is a challenge and often not feasible. With this, a test stand, typically the launch pad itself, is introduced as the means of support. This shifts the challenge to developing robust numerical methods for removing the influence of the launch pad from the integrated system modal test. The Space Launch System (SLS) is no exception where the mobile launcher (ML) is used to support the vehicle for the integrated modal test (IMT). For the IMT, it is well understood from pre-test analysis with finite element models (FEMs) of the SLS and SLS coupled to ML that the ML has a significant influence on the SLS modal properties especially in the lower frequency range where the primary SLS bending modes exist. An accelerance decoupling (AD) method has been formulated for the purpose of “subtracting out” the influence of the ML from the IMT results. With AD, the SLS decoupled frequency response functions (FRFs) are directly extracted from the IMT FRFs. The subject approach is aimed to utilize measured data only and achieve a robust FRF decoupling scheme. AD is derived from a widely used coupling technique called “Receptance Coupling” (RC). The AD core equation reverses the RC process and utilizes a pair of auxiliary equations that enable the core equation to be resolved based on measured data only. In AD, the decoupled component FRFs are extracted from the coupled system FRFs with a transformation to remove the contribution of the “subtractive component”. This paper addresses the AD’s operational flexibility to resolve SLS free-free modal properties from coupled system measured data but also the possibility to include data from FEM if there is enough confidence in the FEM or if it is asserted that the effect to the final outcome is reasonable.

Accelerance decoupling↗
NASA NTRS2018

Historical Perspective on Fast Coupled Loads Analysis Methods

Spacecraft structural designs are typically verified through a coupled loads analysis (CLA) process, which couples the spacecraft model with the launch vehicle (LV) model to predict low-frequency quasi-static and dynamic responses. The CLA calculations are typically the responsibility of the LV organization, but the spacecraft organization has a vested interest in being able to calculate approximate CLA results during the design of the spacecraft. Because of this, there has long been interest in a method that would allow a spacecraft organization to perform a CLA without access to the full set of LV models and forcing functions. One such method is the Norton-Thevenin Receptance Coupling (NTRC) approach, which is specifically designed to accurately transform LV free accelerations (no payload) into coupled system accelerations (LV plus payload). The purpose of this report is to provide historical context for the NTRC method and compare it with methods that have been used in the past. In particular, it is compared to a frequency-domain substitution method that had been used for a long period of time at the Jet Propulsion Laboratory, and a component-mode-based equivalent to that method.

Blelloch, Paul A.↗
DOE OSTI2024

On detrending stream velocity time series for robust tidal flow turbulence characterization

We investigated the impact of detrending techniques on turbulence quantities from tidal stream flow data, focusing on the autocorrelation function, $ρ_{uu}$, and velocity spectrum, $Φ(f)$. Standard detrending methods, including high-pass frequency-based and polynomial-based techniques, are examined, alongside a proposed alternative method, the empirical mode decomposition (EMD). Our results highlight that intervals of flow acceleration and deceleration, typical in tidal and riverine flows, significantly affect the estimation of turbulence quantities using high-pass frequency filtering and polynomial detrending of varying orders. These methods can strongly influence $ρ_{uu}$ and $Φ(f)$, thereby affecting the accurate estimation of derived quantities. We examine two variations of detrending data using EMD; the first removes only the EMD residue, and the second removes both the residue and the largest scale intrinsic mode function (IMF). By comparing the detrended spectra with the modeled von Kármán spectra, we demonstrate that the second variation (i.e., removing the residue and the largest scale IMF) successfully removed the large-scale trend of the data while retaining the energy of other scales.

Detrend↗
DOE OSTI2021

Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

Abstract The expectation to progress towards Terawatts production by solar technologies requires continuous development of new materials to improve efficiency and lower the cost of devices beyond what is currently available at industrial level. At the same time, the turnaround time to make the investment worthwhile is progressively shrinking. Whereas traditional absorbers have developed in a timeframe spanning decades, there is an expectation that emerging materials will be converted into industrially relevant reality in a much shorter timeframe. Thus, it becomes necessary to develop new approaches and techniques that could accelerate decision-making steps on whether further research on a material is worth pursuing or not. In this review, we will provide an overview of the photoemission characterization methods and theoretical approaches that have been developed in the past decades to accelerate the transfer of emerging solar absorbers into efficient devices.

14 SOLAR ENERGY↗
DOE OSTI2018

Diagnostics for Undersampling and Clustering in Monte Carlo Criticality Calculations

For the past 40 years, it has been known from the theoretical work of Gelbard [1] and Brissenden [2] that the results from Monte Carlo (MC) criticality calculations are biased if the number of neutrons per generation is not sufficiently large. The computed k-effective eigenvalue will be lower than the actual eigenvalue, and the computed eigenfunction will be too low in high-importance regions and too high in low-importance regions. This difficulty is commonly called the undersampling problem for criticality calculations. The biases for undersampling were confirmed for practical, realistic problems with modern MC codes by Brown [3]. The solution to undersampling is simple - use a larger number of neutrons per generation to reduce the biases to levels that are negligible. Over the past few years, the OECD-NEA-WPNCS Expert Group on Advanced Monte Carlo Techniques (EGAMCT) [4,5,6] investigated an extreme form of undersampling called clustering. When the number of neutrons per generation is small, neutrons in successive generations tend to group together (cluster) due to correlations, and the clusters tend to migrate through the problem space. While the problems of undersampling and clustering are well known and well understood theoretically, there were no existing diagnostics for MC codes to determine whether a given calculation is using sufficient neutrons per generation to eliminate these problems. That is, no tools were available to diagnose biases due to undersampling or clustering. The tools described herein resolve this longstanding problem by providing 2 robust methods for detecting undersampling and clustering in MC criticality calculations. The diagnosis of undersampling and clustering is part of a larger effort to thoroughly overhaul the calculational methods for criticality problems, providing for automated sampling of the initial fission distribution, acceleration of the iteration convergence process, automated detection of convergence in the iterations and starting of the active tally cycles, and the diagnosis of undersampling. All of these new methods have been prototyped in a local modified version of mcnp6.2 [7] and tested on a variety of critical systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2006

In-Vacuum Photogrammetry of a Ten-Meter Square Solar Sail

Solar sailing is a promising, future in-space propulsion method that uses the small force of reflecting sunlight to accelerate a large, reflective membrane without expendable propellants. One of two solar sail configurations under development by NASA is a striped net approach by L'Garde, Inc. This design uses four inflatably deployed, lightweight booms supporting a network of thin strings onto which four quadrants of ultrathin aluminized membranes are attached. The NASA Langley Research Center (LaRC) provided both experimental and analytical support to L'Garde for validating the structural characteristics of this unique, ultralightweight spacecraft concept. One of LaRC's responsibilities was to develop and apply photogrammetric methods to measure sail shape. The deployed shape provides important information for validating the accuracy of finite-element modeling techniques. Photogrammetry is the science and art of calculating 3D coordinates of targets or other distinguishing features on structures using images. A minimum of two camera views of each target is required for 3D determination, but having four or more camera views is preferable for improved reliability and accuracy. Using retroreflective circular targets typically provides the highest measurement accuracy and automation. References 3 and 4 provide details of photogrammetry technology, and reference 5 discusses previous experiences with photogrammetry for measuring gossamer spacecraft structures such as solar sails. This paper discusses the experimental techniques used to measure a L Garde 10-m solar sail test in vacuum with photogrammetry. The test was conducted at the NASA-Glenn Space Power Facility (SPF) located at Plum Brook Station in Sandusky, Ohio. The SPF is the largest vacuum chamber in the United States, measuring 30 m in diameter by 37 m in height. High vacuum levels (10(exp -6) torr) can be maintained inside the chamber, and cold environments (-195 C) are possible using variable-geometry cryogenic cold walls. This test used a vacuum level of approximately 1 torr (sufficient for structural static/dynamic characterization) and instead of using the cryogenic cold walls, used local LN2 cold plates underneath each of the four cold-rigidizable solar sail booms instead.

Pappa, Richard S.↗