Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “computational framework”

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.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

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.

36 MATERIALS SCIENCE↗
DOE OSTI2024

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.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

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

Atom interferometry↗
DOE OSTI2022

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.

25 ENERGY STORAGE↗
NASA NTRS2010

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.

Crespo, Luis G.↗
NASA NTRS1996

Improving Conceptual Design for Launch Vehicles

This report summarizes activities performed during the second year of a three year cooperative agreement between NASA - Langley Research Center and Georgia Tech. Year 1 of the project resulted in the creation of a new Cost and Business Assessment Model (CABAM) for estimating the economic performance of advanced reusable launch vehicles including non-recurring costs, recurring costs, and revenue. The current year (second year) activities were focused on the evaluation of automated, collaborative design frameworks (computation architectures or computational frameworks) for automating the design process in advanced space vehicle design. Consistent with NASA's new thrust area in developing and understanding Intelligent Synthesis Environments (ISE), the goals of this year's research efforts were to develop and apply computer integration techniques and near-term computational frameworks for conducting advanced space vehicle design. NASA - Langley (VAB) has taken a lead role in developing a web-based computing architectures within which the designer can interact with disciplinary analysis tools through a flexible web interface. The advantages of this approach are, 1) flexible access to the designer interface through a simple web browser (e.g. Netscape Navigator), 2) ability to include existing 'legacy' codes, and 3) ability to include distributed analysis tools running on remote computers. To date, VAB's internal emphasis has been on developing this test system for the planetary entry mission under the joint Integrated Design System (IDS) program with NASA - Ames and JPL. Georgia Tech's complementary goals this year were to: 1) Examine an alternate 'custom' computational architecture for the three-discipline IDS planetary entry problem to assess the advantages and disadvantages relative to the web-based approach.and 2) Develop and examine a web-based interface and framework for a typical launch vehicle design problem.

John R. Olds↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of Physical Security Risk for Potential Implementation of FLEX using Dynamic Simulation Methods

The requirements for United States nuclear power plants to maintain a large onsite physical security force contribute to their large operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability Program Physical Security Pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. This pathway will analyze and minimize the conservatisms built into current security postures in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within this pathway has successfully developed a dynamic force-on-force (FOF) modeling framework using various computer simulation tools and integrated them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an overview of lessons learned in applying a dynamic computational framework that links results from a commercially available FOF simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework. Previous reports described how a user could integrate their plant-specific FOF models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as Computer Aided Fault Tree Analysis System or Systems Analysis Programs for Hands-on Integrated Reliability Evaluations, and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance of the use of the framework. Such an assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants. NOTE: The work performed in this report is based on a generic EMRALD model with actual plant data used for the analysis. However, only the generic model and general results of the analysis are in the report. No plant’s sensitive information is discussed in this report. The discussion shows examples of insights that can be obtained from the MASS-DEF methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗