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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Fuel performance evaluation of annular metallic fuels for an advanced fast reactor concept

The annular metallic fuel design has been considered as a promising solution to relieve the fuel-cladding mechanical interaction (FCMI) caused by significant swelling of metallic fuels at high burnup. In this paper, the fuel performance of annular metallic fuel with HT9 cladding in a novel advanced fast reactor design optimized for high-burnup performance was evaluated. The BISON code was utilized to perform fuel performance simulations using a modified fuel swelling correlation for conservative evaluation. Three representative fuel pins, which feature highest peak burnup (26.8 % FIMA, fission per initial metal atom), highest fuel temperature (645 degrees C), and highest fast neutron flux (2.68 x 10 15 n/cm 2 ∙s), were investigated. A series of key fuel performance parameters, such as peak fuel temperature, reduction of fuel central void, and cumulative damage fraction (CDF) of the cladding, were predicted for both upper and lower plenum configurations. It is evident that annular fuel design with a lower smeared density is capable of accommodating the significant swelling of metallic fuel at high burnup. Finally, the adoption of a lower plenum configuration effectively lowers the gas pressure inside the rod and reduces the creep damage accumulation in the HT9 cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2010

Neutrino Astronomy as a Probe into Physics of Hot and Dense Matter

In this study we investigate numerically the stellar core collapse and black hole formation taking into account the EOS's involving quarks and/or pions. In our simulations, we utilize the code which solves the general relativistic hydrodynamics and neutrino transfer equations simultaneously, treating neutrino reactions in detail under spherical symmetry. Our results show that quarks and pions shorten the duration of neutrino emission if the collapse is bounced before the black hole formation. In addition, pions make the luminosity and average energy of neutrinos higher before the black hole formation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Extreme ultraviolet spectroscopy and modeling of Cu on the SSPX Spheromak and laser plasma 'Sparky'

Impurities play a critical role in magnetic fusion research. In large quantities, impurities can cool and dilute plasma creating problems for achieving ignition and burn; however in smaller amounts the impurities could provide valuable information about several plasma parameters through the use of spectroscopy. Many impurity ions radiate within the extreme ultraviolet (EUV) range. Here, we report on spectra from the silver flat field spectrometer, which was implemented at the Sustained Spheromak Physics experiment (SSPX) to monitor ion impurity emissions. The chamber within the SSPX was made of Cu, which makes M-shell Cu a prominent impurity signature. The Spect3D spectral analysis code was utilized to identify spectral features in the range of 115-315 A and to more fully understand the plasma conditions. A second set of experiments was carried out on the compact laser-plasma x-ray/EUV facility 'Sparky' at UNR, with Cu flat targets used. The EUV spectra were recorded between 40-300 A and compared with results from SSPX.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Modeling DC electrical breakdown using a truncated emission spectrum for trapped radiation

Spontaneously emitted radiation from excited atoms can be of principle importance in certain modes of electrical breakdown, especially positive streamers and some regimes of Townsend breakdown. The electrostatic particle-in-cell code Aleph utilizes the direct simulation Monte Carlo method to compute radiation transport. When there is strong radiation trapping, this approach is limited in that it must resolve the timescale associated with self-absorption. This renders many cases computationally intractable as sub-femtosecond time steps can be required to compute solutions for phenomena that occur over nanoseconds or microseconds. For two specific cases which exhibit strong radiation trapping, we find that spontaneous emissions having a frequency near the line center are inactive in the breakdown process and can be neglected. This enables larger time steps and a computational speedup of up to two orders of magnitude is observed. Some considerations for determining the validity of making such an approximation for Townsend breakdown problems and positive ionization wave problems are presented.

Roberds, N. A.↗
DOE OSTI2023

Impact of hohlraum cooling on ignition metrics for inertial fusion implosions

This paper extends the evaluation of ignition metrics to include the impact of hohlraum cooling before peak implosion velocity in radiation driven implosions. First, we provide an extension of the results for the key hot spot stagnation quantities from the 2018 paper. The modified analytic expressions presented here match the Hydra results for these National Ignition Facility scale implosions both with and without hohlraum cooling before peak velocity if the effective ablation pressure P abl (effective) = P abl (t pv - 0.5 ns) is used in the analytic formulas, where t pv is the time of peak implosion velocity. Second, we provide an analysis that enables a comparison of the Hydra radiation hydrodynamics code calculations utilized here with the predictions of the analytic piston model of an ICF implosion, which focused on sensitivity to time duration of the hohlraum cooling phase before peak velocity (often called the “coast time”) and the shell radius at peak velocity R pv . Third, we provide a set of ignition metrics that are valid across a wide range of capsule designs valid for implosions both with and without hohlraum cooling before peak implosion velocity is reached.

42 ENGINEERING↗
DOE OSTI2025

A transient near to far field transformation method and verification benchmarking procedure

The numerical calculation of electromagnetic far fields in the time-domain requires a near to far field transformation (NTFF) method. While time-domain NTFF methods for popular finite-difference time-domain (FDTD) approaches are well established, there is little discourse on NTFF methods for finite-element time-domain (FETD) codes. Here, this work is concerned with the development of an NTFF method for the Empire FETD code, which utilizes curl and divergence conforming elements. This discretization presents a difficulty in obtaining the equivalent electric current for the NTFF. Straightforward finite element interpolation of the fields is shown to give poor accuracy. Alternative interpolation methods are recommended. An expanding magnetic quadrupole pulse benchmark problem, which is fully developed in the appendices, provides the basis for quantitative comparison.

FETD↗
DOE OSTI2010

IMPACT OF QUARKS AND PIONS ON DYNAMICS AND NEUTRINO SIGNAL OF BLACK HOLE FORMATION IN NON-ROTATING STELLAR CORE COLLAPSE

In the formation process of black holes, the density and temperature of matter become sufficiently high for quarks and pions to appear. In this study, we numerically investigate stellar core collapse and black hole formation taking into account the equations of state involving quarks and/or pions. In our simulations, we utilize a code that solves the general relativistic hydrodynamics and neutrino transfer equations simultaneously, treating neutrino reactions in detail under spherical symmetry. Initial models with three different masses, namely, 40, 100, and 375 M{sub sun}, are adopted. Our results show that quarks and pions shorten the duration of neutrino emission if the collapse bounces before black hole formation. In addition, pions increase the luminosity and average energy of neutrinos before black hole formation. We also find that the hadron-quark phase transition leads to an interesting evolution of temperature. Moreover, the neutrino event number is evaluated for the currently operating neutrino detector, SuperKamiokande, to confirm that it is not only detectable but also affected by the emergence of quarks and pions for Galactic events. While there are some issues, such as hyperons, beyond the scope of this study, this is the first serious attempt to assess the impact of quarks and pions in dynamical simulations of black hole formation and will serve as an important foundation for future studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Numerical evaluation of the three-point scalar-tensor cross-correlations and the tensor bi-spectrum

Utilizing the Maldacena formalism and extending the earlier efforts to compute the scalar bi-spectrum, we construct a numerical procedure to evaluate the three-point scalar-tensor cross-correlations as well as the tensor bi-spectrum in single field inflationary models involving the canonical scalar field. We illustrate the accuracy of the adopted procedure by comparing the numerical results with the analytical results that can be obtained in the simpler cases of power law and slow roll inflation. We also carry out such a comparison in the case of the Starobinsky model described by a linear potential with a sudden change in the slope, which provides a non-trivial and interesting (but, nevertheless, analytically tractable) scenario involving a brief period of deviation from slow roll. We then utilize the code we have developed to evaluate the three-point correlation functions of interest (and the corresponding non-Gaussianity parameters that we introduce) for an arbitrary triangular configuration of the wavenumbers in three different classes of inflationary models which lead to features in the scalar power spectrum, as have been recently considered by the Planck team. We also discuss the contributions to the three-point functions during preheating in inflationary models with a quadratic minimum. We conclude with a summary of the main results we have obtained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

MARS-F modeling of post-disruption runaway beam loss by magnetohydrodynamic instabilities in DIII-D

A drift orbit model for relativistic test electrons has been incorporated into the MARS-F code, in order to study the runaway electron (RE) behavior in the presence of magneto-hydrodynamic perturbations computed by MARS-F. By implementing the model directly into the MARS-F curve-linear magnetic coordinates, maximal accuracy in representing the full field perturbation is preserved. The updated code is utilized to study the high current RE beam loss in a post-disruption DIII-D plasma, revealing that a fast growing, n = 1 ( n is the toroidal mode number) resistive kink instability, at ~100 Gauss level, can induce significant fraction of RE loss, largely by perturbing drift orbits of REs. A 103 Gauss perturbation fully terminates the RE beam, as found in both experiment and modeling. The 3-D field induced loss increases with the perturbation amplitude but decreases with the particle energy. The loss fraction is generally not sensitive to the initial particle pitch angle. The particle velocity change, due to electric field acceleration/deceleration, small pitch angle scattering, synchrotron radiation and Bremsstrahlung, further perturbs the RE trajectory but plays a minor role in prompt RE loss within microseconds time scale. Therefore, the dominant dependencies are simply the RE energy and instability strength. For comparison, a resonant magnetic perturbation field, generated by 4 kAt n = 3 even parity I-coil currents in DIII-D and with the plasma response field included, is found to induce almost no loss for the same RE beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Breast dosimetry in transverse and longitudinal field MRI-Linac radiotherapy systems

Purpose: In the framework of developing the integration of a MRI-Linac system, configurations of MRI-Linac units were simulated in order to improve the dose distribution in tangential breast radiotherapy using transverse and longitudinal magnetic field geometries of Lorentz force for both medial and lateral tangential fields. Methods: In this work, the GEANT4 Monte Carlo (MC) code was utilized to compare dose distributions in breast radiotherapy for Linac-MR systems in the transverse and longitudinal geometries within humanoid phantoms across a range of magnetic field strengths of 0.5 and 1.5 T. The dose increment due to scattering from the coils was investigated for both geometries as well. Computed tomography images of two patients were used for MC simulations. One patient had intact breast while the other was mastectomized. In the simulations, planning and methods of chest wall irradiation were similar to the actual clinical planning. Results: In a longitudinal geometry, the magnetic field is shown to restrict the lateral spread of secondary electrons to the lung, heart, and contralateral organs, which reduced the mean dose of the ipsilateral lung and heart by means of 17.2% and 6% at 1.5 T, respectively. The transverse configuration exhibits a significant increase in tissue interface effects, which increased dose buildup in the entrance regions of the lateral and medial tangent beams to the planning target volume (PTV) and improved dose homogeneity within the PTV. The improved relative average homogeneity index for two patients to the PTV at magnetic field strength of 1.5 T with respect to no magnetic field case evaluated was 11.79% and 34.45% in the LRBP and TRBP geometries, respectively. In both geometries, the simulations show significant mean dose reductions in the contralateral breast and chest wall skin, respectively, by a mean of 16.6% and 24.9% at 0.5 T and 17.2% and 28.1% at 1.5 T in the transverse geometry, and 10.56% and 14.6% at 0.5 T and 11.3% and 16.3% at 1.5 T in the longitudinal geometry. Considering the scattered photons which reflected from the coils, the average relative dose of each voxel is slightly increased by 0.53% and 0.32% in the LRBP and TRBP geometries, respectively. Conclusions: Orienting the B0 magnetic field parallel to the photon beam axis, LRBP geometry, tends to restrict the radial spread of secondary electrons which resulted in dose reduction to the lung. Dosimetry issues observed in both Linac-MR geometries, such as changes to the lateral dose distribution, significantly exhibited dose reduction in the contralateral organs on a representative breast plan. Further, the results show sharper edge dose volume histogram curves at 1.5 T for both geometries, especially in the LRBP configuration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Training Data Regarding Optimal Power Flow For Efficient Machine Learning

The code is intended to take the data outputted by the MATPOWER OPF solver tools and restructures the data in a way that is best suited for machine learning. The variables are read and the desired values are taken and added to an array in the correct format. This array is then converted into a python array for future use. The code also utilizes MATPOWER's ability to construct different power flow scenarios and repeat them a chosen number of times. Each iteration will add a new line to the formatted array so that the final output is a matrix has a height equal to the number of repetition used.

Seidel, RachaelI↗
DOE OSTI2024

ThunderBoltz API

The ThunderBoltz application programming interface (API) code is written in Python and is comprised of a set of tools to facilitate compilation of the ThunderBoltz code, as well as fast assembly and formatting of input files for the ThunderBoltz code, post-processing tools of ThunderBoltz results, plotting tools, and runs/schedules the ThunderBoltz code executable for calculations. The ThunderBoltz API code is utilized for importing and manipulating input cross section sets, input conditions, and any other simulation settings made available within the ThunderBoltz input deck via user-defined settings or via automatic generation. The API comes with a set of plotting capabilities of input cross sections, results from ThunderBoltz, and post-processed results carried out with the API.

Park, Ryan↗
DOE OSTI2021

Simulation Studies on the Interactions of Electron Beam with Wastewater

The manufactured chemical pollutants, like 1,4 dioxane and PFAS (per- and polyfluroralkyl substances), found in the underground water and/or drinking water are challenging to be removed or biodegraded. Energetic electrons are capable of mediating and removing them. This paper utilizes FLUKA code to evaluate the beam-wastewater interaction effects with different energy, space and divergence distributions of the electron beam. With 8 MeV average energy, the electron beam exits from a 0.0127 cm thick titanium window, travels through a 4.3 cm distance air and a second 0.0127 cm thick stainless water container window with 2.43 cm radius, and finally is injected into the water area, where the volume of water is around 75 cubic cm. The distribution parameters of the electron beam are from the GPT (General Particle Tracer) simulations for UITF (Upgraded Injector Test Facility) in Jefferson lab. By varying the distributions, several measurements including the dose (or energy deposition) distribution, electron fluence, photon fluence are scored and compared. Taking the comparisons into consideration, this paper is aiming to find better electron beams for the wastewater irradiation.

Li, X.↗
DOE OSTI2017

Pittsburgh 2013 Energy Baseline: Consumption, Trends & Opportunities

This study examines energy consumption patterns within the Pittsburgh metropolitan area to establish a baseline for energy consumption and associated air emissions. Monthly electricity and natural gas consumption for the residential, commercial, and industrial sectors is reported at the zip code-level, utilizing 2013 utility data (the last complete year available). Electricity load profiles for the Duquesne Light service territory are also reported, examining hourly, daily, and monthly load trends. These data were then utilized to identify trends in consumption, emissions associated with different sectors and fuel types, and potential opportunities for improvement.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Task 1: Evaluation of M&S tools for micro-reactor concepts

The Westinghouse Electric Company (WEC) and Los Alamos National Laboratory (LANL) have been awarded a DOE ARPA-E MEITNER award for development of its eVinci microreactor design. Fundamentally, the attractiveness of heat pipe micro-reactors comes from the idea that the core is inherently self-regulating, simplifying the reactor design and requiring significantly fewer safety related components. While the WEC Design Team is focused on the experimental and fabrication tasks to ensuring self-regulation, the MEITNER Resource Team is focused on utilizing available codes to computationally show the core is indeed self-regulating. This requires the combination of fundamentally different codes to simulate the feedback mechanism between heat generation, temperature, and density.

42 ENGINEERING↗
DOE OSTI2019

The Development of the Generalized Spallation Model [Thesis]

The generalized spallation model (GSM) is a general spallation physics event generator with a physics-rich history dating back to the early 1970s during the development of the CEM. GSM estimates the outcome of high-energy hadron-nucleus and nucleus-nucleus collisions, where collision energies often exceed hundreds of MeV. Such a collision may include a neutron incident on carbon, for example. The thesis presented here outlines the continued development and modernization of GSM, whereby it was migrated from a legacy Fortran code to utilize an advanced and modern Fortran architecture. Verification and validation of GSM also took place throughout the continued development of GSM. The results of this work have transformed GSM into a highly modern and powerful event generator, where numerous benefits have been fostered and precipitated, including but not limited to portability, modularization, flexibility, robustness, and scalability. GSM is a robust and well developed software library that clients and end-users may confidently use, within the scope outlined here, as a result of this work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗