SEARCH · Search NASA
Results for “computational frameworks”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
High-throughput computational framework for high-order anharmonic thermal transport in cubic and tetragonal crystals
Accurate first-principles prediction of lattice thermal conductivity (κL) remains challenging in identifying materials with extreme thermal behavior. While the harmonic approximation with three-phonon scattering (HA + 3ph) is now routine, reliable κL prediction often requires higher-order anharmonic effects, including self-consistent phonon renormalization, three- and four-phonon scattering, and off-diagonal heat flux (SCPH + 3, 4ph + OD). We present a state-of-the-art high-throughput workflow that unifies these effects and apply it to 773 cubic and tetragonal crystals spanning diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical impacts of higher-order anharmonicity. For around 60% of materials, HA + 3ph predictions closely match those from SCPH + 3, 4ph + OD. SCPH generally increases κ L , by over 8 times in extreme cases, whereas four-phonon scattering universally suppresses κ L , sometimes to 15% of the HA + 3ph value. Off-diagonal contributions are negligible in high-κ L systems but can rival diagonal terms in highly anharmonic low-κ L compounds. We highlight four case studies, Rb 2 TlAlH 6 , Cu 3 VSe 4 , CuBr, and KTlCl 4 , that exhibit distinct extreme behaviors. This work delivers not only a robust workflow for high-fidelity κL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of κ L results, from the HA + 3ph to SCPH + 3, 4ph + OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials.
Integrating chromosome conformation and DNA repair in a computational framework to assess cell radiosensitivity
Objective. The arrangement of chromosomes in the cell nucleus has implications for cell radiosensitivity. The development of new tools to utilize Hi-C chromosome conformation data in nanoscale radiation track structure simulations allows for in silico investigation of this phenomenon. We have developed a framework employing Hi-C-based cell nucleus models in Monte Carlo radiation simulations, in conjunction with mechanistic models of DNA repair, to predict not only the initial radiation-induced DNA damage, but also the repair outcomes resulting from this damage, allowing us to investigate the role chromosome conformation plays in the biological outcome of radiation exposure. Approach. In this study, we used this framework to generate cell nucleus models based on Hi-C data from fibroblast and lymphoblastoid cells and explore the effects of cell type-specific chromosome structure on radiation response. The models were used to simulate external beam irradiation including DNA damage and subsequent DNA repair. The kinetics of the simulated DNA repair were compared with previous results. Main results. We found that the fibroblast models resulted in a higher rate of inter-chromosome misrepair than the lymphoblastoid model, despite having similar amounts of initial DNA damage and total misrepairs for each irradiation scenario. Significance. This framework represents a step forward in radiobiological modeling and simulation allowing for more realistic investigation of radiosensitivity in different types of cells.
Bayesian analysis of heavy ion collisions with the heavy ion computational framework Trajectum
Not Available
Signatures of linearized gravity in atom interferometers: A simplified computational framework
We develop a general framework for calculating the leading-order, general relativistic contributions to the gravitational phase shift in single-photon atom interferometers within the context of linearized gravity. We show that the atom gradiometer observable, which only depends on the atom interferometer propagation phase, can be written in terms of three distinct contributions: the Doppler phase shift, which accounts for the tidal displacement of atoms along the baseline, the Shapiro phase shift, which accounts for the delay in the arrival time of photons at atom-light interaction points, and the Einstein phase shift, which accounts for the gravitational redshift measured by the atoms. For specific atom gradiometer configurations, we derive the signal and response functions for two physically motivated scenarios: (i) transient gravitational waves in the transverse-traceless gauge and, for the first time, in the proper detector frame, and (ii) transient massive objects sourcing weak and slow-varying Newtonian potentials. Here, we find that the Doppler contribution of realistic Newtonian noise sources (e.g., a freight truck or a piece of space debris) at proposed atom gradiometer experiments, such as AION, MAGIS, and AEDGE, can exceed the shot noise level and thus affect physics searches if not properly subtracted. Note: 44 pages including appendices, 4 figures; v2: different formatting, fixed typos, 28 pages including appendices, 5 figures, agrees with published version
High-Performance Computing Framework for Predictive Simulation of Healthcare Delivery Innovations
Explore the source record for details and available documents.
PARTONS: PARtonic Tomography Of Nucleon Software
We describe the architecture and functionalities of a C++ software framework, coined PARTONS, dedicated to the phenomenology of Generalized Parton Distributions. These distributions describe the three-dimensional structure of hadrons in terms of quarks and gluons, and can be accessed in deeply exclusive lepto- or photo-production of mesons or photons. PARTONS provides a necessary bridge between models of Generalized Parton Distributions and experimental data collected in various exclusive production channels. We outline the specification of the PARTONS framework in terms of practical needs, physical content and numerical capacity. This framework will be useful for physicists - the-orists or experimentalists - not only to develop new models, but also to interpret existing measurements and even design new experiments
A Computational Framework for Ontologically Storing and Analyzing Very Large Overhead Image Sets.
Abstract not provided.
Advanced Computational Framework for Environmental Management ZEM, Version 1.x
Typically environmental management problems require analysis of large and complex data sets originating from concurrent data streams with different data collection frequencies and pedigree. These big data sets require on-the-fly integration into a series of models with different complexity for various types of model analyses where the data are applied as soft and hard model constraints. This is needed to provide fast iterative model analyses based on the latest available data to guide decision-making. Furthermore, the data and model are associated with uncertainties. The uncertainties are probabilistic (e.g. measurement errors) and non-probabilistic (unknowns, e.g. alternative conceptual models characterizing site conditions). To address all of these issues, we have developed an integrated framework for real-time data and model analyses for environmental decision-making called ZEM. The framework allows for seamless and on-the-fly integration of data and modeling results for robust and scientifically-defensible decision-making applying advanced decision analyses tools such as Bayesian- Information-Gap Decision Theory (BIG-DT). The framework also includes advanced methods for optimization that are capable of dealing with a large number of unknown model parameters, and surrogate (reduced order) modeling capabilities based on support vector regression techniques. The framework is coded in Julia, a state-of-the-art high-performance programing language (http://julialang.org). The ZEM framework is open-source and can be applied to any environmental management site. The framework will be open-source and released under GPL V3 license.
Hanford Site Composite Analysis Technical Approach Description: Integrated Computational Framework.
The U.S. Department of Energy (DOE) in DOE O 435.1 Chg. 1, Radioactive Waste Management, requires the preparation and maintenance of a composite analysis (CA). The primary purpose of the CA is to provide a reasonable expectation that the primary public dose limit is not likely to be exceeded by multiple source terms that may significantly interact with plumes originating at a low-level waste disposal facility. The CA is used to facilitate planning and land use decisions that help assure disposal facility authorization will not result in long-term compliance problems; or, to determine management alternatives, corrective actions, or assessment needs if potential problems are identified.
Pressio: A Computational Framework Enabling Projection-Based Model Reduction for Large-Scale Nonlinear Dynamical Systems.
Abstract not provided.
A Computational Framework for Energy Storage Participation in Transmission Planning with Electricity Market Participation
Energy storage technologies—including pumped storage hydropower (PSH), batteries, and other technologies—have been technically proven to be capable of providing transmission services by regulating power flows and providing voltage support. These technologies will potentially increase the flexibility of transmission infrastructure and may defer (or eliminate) the need for transmission upgrades or new investments. On the regulatory side, Congress and the Federal Energy Regulatory Commission (FERC) have issued several orders over decades that have established energy storage’s (ES) eligibility as a transmission asset. The orders have required transmission planning entities to provide a level playing field where ES can participate in the transmission planning process (TPP) without undue discrimination and preference of technology. These developments pave the way for ES to participate in transmission planning as a transmission asset. On the other hand, as a flexible resource, ES can play an important role in the electricity market to enable more renewable energy integration by providing energy and grid reliability services. This could bring more revenue in return.
A Computational Framework for Evaluating and Optimizing Critical Mineral Recovery Opportunities in Produced Water Networks
In this presentation, we show a quadratically constrained optimization model to assess how operational decisions in a produced water network can meet minimum Lithium recovery concentration requirements while minimizing operating costs. We also discuss the need for global optimization algorithmic tools and how we look to address such challenges.
Understanding Polymer Encapsulant Degradation: A Scale Bridging Computational Framework
Explore the source record for details and available documents.
Computational framework for classifying bolide fragmentation dynamics
Explore the source record for details and available documents.
Thermokinetic Dataset for "A Multi-Scale Computational Framework Predicting Frontal Ring-Opening Metathesis Polymerization from Monomer Structure"
This dataset includes the vibrational frequencies, total energies, and XYZ structures of all species used in this work.
A Computational Framework to Control Verification and Robustness Analysis
This paper presents a methodology for evaluating the robustness of a controller based on its ability to satisfy the design requirements. The framework proposed is generic since it allows for high-fidelity models, arbitrary control structures and arbitrary functional dependencies between the requirements and the uncertain parameters. The cornerstone of this contribution is the ability to bound the region of the uncertain parameter space where the degradation in closed-loop performance remains acceptable. The size of this bounding set, whose geometry can be prescribed according to deterministic or probabilistic uncertainty models, is a measure of robustness. The robustness metrics proposed herein are the parametric safety margin, the reliability index, the failure probability and upper bounds to this probability. The performance observed at the control verification setting, where the assumptions and approximations used for control design may no longer hold, will fully determine the proposed control assessment.