Search NASA⌕ Search

SEARCH · Search NASA

Results for “PATH INTEGRALS”

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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The use of discrete harmonics in direct multi-scale embedding of polycrystal plasticity

In this work, we describe an approach for directly embedding polycrystal plasticity models in component scale calculations, with an emphasis on computational tractability. Previously, we have employed adaptive sampling to mitigate the computational cost of direct embedding, achieving two or more orders of magnitude in wall-clock speedup compared to more traditional approaches. However, in our previous work the crystal orientation distribution function (crystallographic texture) was not allowed to evolve significantly. Here we discuss an approach that allows for evolving texture by employing discrete harmonics, effectively decoupling considerations related to accuracy of integrals in the homogenization from those related to adequate representation of the evolving texture. We discuss the basic behaviors and convergence of the new polycrystal plasticity framework. Specific applications focus on the deformation of titanium, including the effects of twinning. Overall, the discrete harmonic based framework offers an attractive path forward for computationally efficient multi-scale embedding of polycrystal plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An Orbital Basis Set for Double Photoionization of Atoms and Molecules

The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

StressNet - Deep learning to predict stress with fracture propagation in brittle materials

Abstract Catastrophic failure in brittle materials is often due to the rapid growth and coalescence of cracks aided by high internal stresses. Hence, accurate prediction of maximum internal stress is critical to predicting time to failure and improving the fracture resistance and reliability of materials. Existing high-fidelity methods, such as the Finite-Discrete Element Model (FDEM), are limited by their high computational cost. Therefore, to reduce computational cost while preserving accuracy, a deep learning model, StressNet, is proposed to predict the entire sequence of maximum internal stress based on fracture propagation and the initial stress data. More specifically, the Temporal Independent Convolutional Neural Network (TI-CNN) is designed to capture the spatial features of fractures like fracture path and spall regions, and the Bidirectional Long Short-term Memory (Bi-LSTM) Network is adapted to capture the temporal features. By fusing these features, the evolution in time of the maximum internal stress can be accurately predicted. Moreover, an adaptive loss function is designed by dynamically integrating the Mean Squared Error (MSE) and the Mean Absolute Percentage Error (MAPE), to reflect the fluctuations in maximum internal stress. After training, the proposed model is able to compute accurate multi-step predictions of maximum internal stress in approximately 20 seconds, as compared to the FDEM run time of 4 h, with an average MAPE of 2% relative to test data.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Study of lower hybrid wave propagation in ionized gas by Hamiltonian theory

In order to find an approximate solution to the Vlasov-Maxwell equation system describing the lower hybrid wave propagation in magnetic confined plasmas, the use of the WKB method leads to the ray tracing equations. The Hamiltonian character of the ray tracing equations is investigated analytically and numerically in order to deduce the physical properties of the wave propagating without absorption in the confined plasma. The consequences of the Hamiltonian character of the equations on the travelling wave, in particular, on the evolution of the parallel wavenumber along the propagation path have been accounted and the chaotic diffusion of the timeaveraged parallel wave-number towards higher values has been evaluated. Numerical analysis by means of a Runge-Kutta based algorithm implemented in a ray tracing code supplies the analytical considerations. A numerical tool based on the symplectic integration of the ray trajectories has been developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Melting transition of Lennard-Jones fluid in cylindrical pores

Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, T{sub m}, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores. However, T{sub m} for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in T{sub m} decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Lyapunov controlled counterdiabatic quantum optimization

We introduce a quantum algorithm that integrates counterdiabatic (CD) protocols with quantum Lyapunov control (QLC) to address combinatorial optimization problems. This approach offers versatility, allowing implementation as either a digital-analog or purely digital algorithm based on selected control strategies. By examining spin-glass Hamiltonians, we illustrate how the algorithm can explore alternative paths to enhance solution outcomes compared to conventional CD techniques. This method reduces dependence on extensive higher-order CD terms and on classical optimization techniques, making it more suitable for existing quantum computing platforms. The combination of digital compression via CD protocols and the adaptable nature of QLC methods positions this approach as a promising candidate for near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Fail-Safe Logic Design Strategies Within Modern FPGA Architectures

Fail-safe computing refers to computing systems that revert to a non-operational safe state when a fault occurs. In this paper, we investigate a circuit level technique as mitigation for single event upsets (SEUs) and fault injection attacks on field programmable gate arrays (FPGAs), and analyze the effectiveness of the technique as a fail-safe monitor for an encryption algorithm. The propagation of fault effects through FPGA primitives including lookup tables (LUTs) and programmable interconnect points (PIPs) is assessed within an FPGA architecture created using an open source tool, and validated using fault injection experiments on an FPGA. The analysis reveals additional vulnerabilities exist within reconfigurable architectures over those in equivalent fail-safe application specific integrated circuit (ASIC), thus requiring a more elaborate network of redundant circuits and checking logic. The configuration memory bits (CMBs), which configure routing and designate logic functions within the LUTs of the FPGA, add complexity to fail-safe design strategies by introducing additional fault conditions and fault propagation paths. A resource-efficient fail-safe circuit design technique called DEsign for Fail-safe in reCONfigurable systems (DEFCON) is proposed. The benefits and limitations associated with DEFCON are described in the context of fault injection experiments carried out as simulations and in FPGA hardware.

Bhakta, Priya A. [Univ. of New Mexico, Albuquerque↗
DOE OSTI2014

Quantification of Wellbore Leakage Risk Using Non-destructive Borehole Logging Techniques

Well integrity is important at all potential CCS locations and may play a crucial role establishing leakage risk in areas where there is a high density of existing wells that could be impacted by the storage operations including depleted petroleum fields where EOR or CCS will occur. To address a need for risk quantification methods that can be directly applied to individual wells using borehole logging tools a study was conducted using data from five wells in Wyoming. The objectives of the study were: Objective 1: Develop methods to establish the baseline flow parameters (porosity and permeability or mobility) from individual measurements of the material properties and defects in a well. Objective 2: Develop a correlation between field flow-property data and cement logs that can be used to establish the flow-properties of well materials and well features using cement mapping tools. Objective 3: Establish a method that uses the flow-property model (Objective 2) to analyze the statistical uncertainties associated with individual well leakage that can provide basis for uncertainty in risk calculations. The project objectives were met through the logging of five wells in Carbon and Natrona County Wyoming to collect data that was used to estimate individual and average well flow properties and model the results using ultrasonic data collected during the logging. Three of the five wells provided data on point and average flow properties for well annuli. Data from the other two wells were used to create models of cement permeability and test whether information collected in one well could be used to characterize another well. The results of the in-situ point measurements were confirmed by the lab measurements sidewall cores collected near the same depths Objective 1 was met using the data collected through logging, testing, and sampling. The methods were developed that can establish baseline flow parameters of wells by both point and average test methods. The methods to estimate the flow properties modeling of point pressure tests, modeling of vertical interference tests, and laboratory measurement of cased-hole sidewall cores The wells were in sufficiently good shape to allow the development of the characterization methods while still having enough defects to study differences in results as they relate to well integrity. Samples and tests analyzed from three of five wells studied in showed the cements were largely intact and had not degraded from exposure native brines. Log results taken in conjunction with the core measurements indicate that interfaces and/or problems with cement placement due to eccentering provide preferential flow paths for fluids, which can increase the effective permeability of the barrier several orders of magnitude above the permeability of intact cement. The results of the maps created using logging tools indicating that the cement condition and bond are generally good identify a need for more research to understand how logs can be used to predicteffective well permeabilities such as those measured by the VITs in this study.

42 ENGINEERING↗
DOE OSTI2023

Integral Experiment Request 523 CED – 1 Report

This report documents the preliminary design phase of the Critical Experiment Design (CED-1) conducted as part of integral experiment request (IER) 523. The purpose of IER-523 is to determine critical configurations of 35 weight percent (wt%) enriched uranium dioxideberyllium oxide (UO 2 -BeO) material with Seven Percent Critical Experiment (7uPCX) fuels at Sandia National Laboratories (Sandia). Preliminary experiment design concepts, neutronic analysis results, and proposed paths for continuing the CED process are presented. This report builds on the feasibility and justification of experimental need report (CED-0) completed in December 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

A New Layer to the PRA: Operational Performance Risk Assessment

A supervisory control system (SCS) concept developed by Oak Ridge National Laboratory provides automated risk-informed decision-making capabilities with the ultimate goal of significantly boosting plant availability while reducing dependency on human resources for multi-module advanced reactors. The decision-making process integrates online-monitoring systems, and the associated diagnostic and prognostics tools to continuously take into account the component health in an integrated probabilistic/deterministic meta model to capture the system behavior during a select set of postulated anticipated operational occurrence scenarios. The operational performance risk assessment (OPRA) approach is introduced to support SCS decisions probabilistically to minimize/prevent unnecessary trips and challenges to plant safety systems. OPRA identifies and ranks the success paths, combination of the non-safety systems and components, with the real-time failure data using event tree/fault tree method. OPRA does not interfere with the safety systems and adds a buffer zone to the existing probabilistic risk assessment (PRA) domain by minimizing the possible transients. In this work, failure scenarios of feedwater and turbine control valves are analyzed for ALMR PRISM (Power Reactor Innovative Small Module) design at full power. As an alternative to the default shutdown option, five and seven success paths (full and reduced power operation) are defined respectively within the OPRA framework.

Guler Yigitoglu, Askin↗
DOE OSTI2025

Pathways to Electrochemical Ironmaking at Scale Via the Direct Reduction of Fe 2 O 3

Electrochemical ironmaking can provide an energy efficient, zero-emissions alternative to traditional methods of ironmaking, but the scalability of low-temperature electrochemical cells may be constrained by reactor throughput and the availability of acceptable feedstocks. Electrodes directly converting solid iron-oxide particles to metal circumvent traditional mass-transport limitations but are sensitive to both the particle size and nanoscale morphology of reactants. Furthermore, the effect of these properties on reactor throughput has not been systematically studied at model electrowinning surfaces. Here, we have used size-controlled, homologous α-Fe 2 O 3 particles to study how the nanoscale morphology of oxides influences the obtainable current density toward Fe metal and integrated these results in a technoeconomic model for alkaline iron electrowinning systems. Micron-scale α-Fe 2 O 3 with nanoscale porosity can be used to form Fe at current densities commensurate with industrial water electrolysis (>0.6 A cm –2 ) in the absence of external convection, providing a path to cost-competitive and scalable ironmaking using electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Geochemical Exports to River From the Intrameander Hyporheic Zone Under Transient Hydrologic Conditions: East River Mountainous Watershed, Colorado

To understand how redox processes influence carbon, nitrogen, and iron cycling within the intrameander hyporheic zone, we developed a biotic and abiotic reaction network and incorporated it into the reactive transport simulator PFLOTRAN. Additionally, two-dimensional reactive flow and transport simulations were performed (1) to evaluate how transient hydrological conditions control the lateral redox zonation within an intrameander region of the East River in Colorado and (2) to quantify the impact of a single meander on subsurface exports of carbon and other geochemical species to the river. The meander's overall contribution to the river was quantified by integrating geochemical outfluxes along the outside of the meander bend. The model was able to capture the field-observed trends of dissolved oxygen, nitrate, iron, pH, and total inorganic carbon along a 2-D transect. Consistent with field observations, simulated dissolved oxygen and nitrate decreased along the intrameander flow paths while iron (Fe 2+ ) concentration increased. The simulation results further demonstrated that the reductive potential of the lateral redox zonation was controlled by groundwater velocities resulting from river stage fluctuations, with low-water conditions promoting reducing conditions. The sensitivity analysis results showed that permeability had a more significant impact on biogeochemical zonation compared to the reaction pathways under transient hydrologic conditions. Lastly, the simulation results further indicated that the meander acted as a sink for organic and inorganic carbon as well as iron during the extended baseflow and high-water conditions; however, these geochemical species were released into the river during the falling limb of the hydrograph.

58 GEOSCIENCES↗
DOE OSTI2022

Exaflops Biomedical Knowledge Graph Analytics

We are motivated by newly proposed methods for mining large-scale corpora of scholarly publications (e.g., full biomedical literature), which consists of tens of millions of papers spanning decades of research. In this setting, analysts seek to discover relationships among concepts. They construct graph representations from annotated text databases and then formulate the relationship-mining problem as an all-pairs shortest paths (APSP) and validate connective paths against curated biomedical knowledge graphs (e.g., Spoke). In this context, we present Coast (Exascale Communication-Optimized All-Pairs Shortest Path) and demonstrate 1.004 EF/s on 9,200 Frontier nodes (73,600 GCDs). We develop hyperbolic performance models (HYPERMOD), which guide optimizations and parametric tuning. The proposed Coast algorithm achieved the memory constant parallel efficiency of 99% in the single-precision tropical semiring. Looking forward, Coast will enable the integration of scholarly corpora like PubMed into the Spoke biomedical knowledge graph.

Kannan, Ramakrishnan {ramki}↗
DOE OSTI2025

AI-Powered Knowledge Graphs for Neuromorphic and Energy-Efficient Computing

The surge in scientific literature obscures breakthroughs and hinders the discovery of new research paths. We propose an artificial intelligence (AI) powered framework using large language models (LLMs) and knowledge graphs (KGs) to automate parts of scientific discovery, focusing on energy-efficient AI circuits. Our hybrid approach combines LLMs, structured data, and ontology-based reasoning to construct a comprehensive knowledge graph that integrates insights across computational neuroscience, spiking neuron models, learning rules, architectural motifs, and neuromorphic device technologies. This multi-domain representation enables the generation of hypotheses that connect biological function with implementable, energy-efficient hardware architectures. Using KG embeddings and graph neural networks, the framework generates hypotheses for novel circuits, validates them through optimization on exascale HPC systems, and with tools like SuperNeuro and Fugu, the most promising designs will be prototyped in hardware. This open-source system aims to accelerate discoveries and bridging neuroscience with hardware innovation, drive collaboration, and unlock new opportunities in low-power AI computing.

Gautam, Ashish [ORNL]↗
DOE OSTI2014

The Effect of Ionospheric Models on Electromagnetic Pulse Locations

Locations of electromagnetic pulses (EMPs) determined by time-of-arrival (TOA) often have outliers with significantly larger errors than expected. In the past, these errors were thought to arise from high order terms in the Appleton-Hartree equation. We simulated 1000 events randomly spread around the Earth into a constellation of 22 GPS satellites. We used four different ionospheres: “simple” where the time delay goes as the inverse of the frequency-squared, “full Appleton-Hartree”, the “BobRD integrals” and a full raytracing code. The simple and full Appleton-Hartree ionospheres do not show outliers whereas the BobRD and raytracing do. This strongly suggests that the cause of the outliers is not additional terms in the Appleton-Hartree equation, but rather is due to the additional path length due to refraction. A method to fix the outliers is suggested based on fitting a time to the delays calculated at the 5 GPS frequencies with BobRD and simple ionospheres. The difference in time is used as a correction to the TOAs.

58 GEOSCIENCES↗
DOE OSTI2015

Cost and Performance Baseline for Fossil Energy Plants Supplement: Sensitivity to CO 2 Capture Rate in Coal-Fired Power Plants

The cost and performance of various plants designed to meet a range of carbon dioxide (CO 2 ) emissions are evaluated in this report by varying the CO 2 capture rate. The base cases for these designs are the supercritical (SC) pulverized coal (PC) plant from the National Energy Technology Laboratory’s (NETL) report “Cost and Performance Baseline for Fossil Energy Plants, Volume 1a: Bituminous Coal (PC) and Natural Gas to Electricity, Revision 3” and the General Electric Energy (GEE) integrated gasification combined cycle (IGCC) plant in NETL’s report, “Cost and Performance Baseline for Fossil Energy Plants, Volume 1b: Bituminous Coal (IGCC) to Electricity, Revision 2 – Year Dollar Update.” The chosen SC PC plants were based on the Case B12B, differing only in the addition of a bypass flow path that allows for an appropriate portion of the flue gas stream exiting the desulfurization step to be directed towards the stack, which reduces the amount CO 2 captured in the Cansolv process. The chosen IGCC plants were based on the Case B5B, differing by bypassing (either partially or entirely) the water gas shift reactors and thereby reducing the amount of CO 2 captured in the Selexol process. The major components of the underlying CO 2 capture technology in the plants were preserved with minimal modifications to the overall processes. The SC PC cases include up-to-date cost and performance information from recent vendor quotes whereas the IGCC performance and cost are based upon the older quotes used for the Revision 2 report, with standard adjustments made to update the costs to 2011 dollars.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Full Submersion Water Testing of SAVY-4000 Nuclear Material Storage Containers

SAVY-4000 (SAVY) containers are the primary container used at Technical Area (TA) TA-55 plutonium facility for the prevention of water ingress to mitigate against a criticality event. The basis for water resistance of these containers has long been attributed to the Polytetrafluoroethylene (PTFE) membrane that is assembled on the outermost surface of the filter assembly. On August 22nd a test of a container used inside of a glovebox was performed that brought into question this long-standing-basis. This test was performed by inverting a SAVY-lid onto a specialized piece of equipment for evaluating the integrity of the PTFE membrane. During the test water was observed passing through the filter indicating that the filter membrane was no longer preventing the ingress of water through the filter. The assumption after making this observation was that alpha-particles were rapidly degrading the membrane creating a leak path through the underlying aluminosilicate media (Fiberfrax®). The apparatus used was designed to only test the lid rather than the entire SAVY assembly. A test plan, PA-PLAN-01921, was developed to investigate whether a fully assembled container with a fully degraded PTFE membrane would be capable of meeting the criteria defined in PA-RD-1009 of not allowing more than 200 ml of water to enter the container with a water column of 6-inches applied over a 2-hour period. This report provides the results of the testing performed against PA-PLAN-01921.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Alternate Endpoints for Deep Vadose Zone Environments: Challenges, Opportunities, and Progress

Current requirements for site remediation and closure are standards-based and are often overly conservative, costly, and in some cases, technically impractical to achieve. Use of risk-informed alternate endpoints provide a means to achieve remediation goals that are permitted by regulations and are protective of human health and the environment. Alternate endpoints enable establishing a path for cleanup that may include intermediate remedial milestones and transition points and/or regulatory alternatives to standards-based remediation. A framework is presented that is centered around developing and refining conceptual models in conjunction with assessing risks and potential endpoints as part of a system-based assessment that integrates site data with scientific understanding of processes that control the distribution and transport of contaminants in the subsurface and pathways to receptors. This system based assessment and subsequent implementation of the remediation strategy with appropriate monitoring are targeted at providing a holistic approach to addressing risks to human health and the environment. This holistic approach also enables effective predictive analysis of contaminant behavior to provide defensible criteria and data for making long-term decisions. Developing and implementing an alternate endpoint-based approach for remediation and waste site closure presents a number of challenges and opportunities. Categories of these challenges include scientific and technical, regulatory, institutional, and budget and resource allocation issues. Opportunities exist for developing and implementing systems-based approaches with respect to supportive characterization, monitoring, predictive modeling, and remediation approaches.

endpoints↗