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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

An Implementation of ICME in Materials Information Exchanging Interfaces

The Integrated Computational Materials Engineering (ICME) approach provides a new paradigm for improving the performance of existing materials or discovering and developing new materials. It focuses on developing effective connections between isolated engineering fields, to bring quantitative processing-structure-property relationships and abundant validated data that populate the knowledge base for accelerating the research of new materials while reducing the cost of development. The data exchanging interfaces play a key role in building such ICME connections among different materials models, simulation tools and individual organizations. With implementations of information exchanging interface between different materials database, and interface between database and applications, this paper concludes that in building effective ICME applications, 1) standards-compliant interface can improve the exchange efficiency; 2) popular web service enables automated online materials data transfer; 3) customized data interoperation scripts can provide flexibility and productivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A compact design for an electric driven hydraulic gear machine capable of multiple quadrant operation

This paper presents an innovative design of an integrated electro-hydraulic (EH) flow generation unit able to operate in multiple quadrants. The proposed unit is composed of a hydraulic machine which can operate in either pumping or motoring mode, and an electric machine, which can operate as electric motor or generator. The adopted morphological integration of the two unit fulfills the goals of maximizing compactness, power to weight ratio, energy efficiency and quietness. Furthermore, the design results from a numerical optimization procedure that includes detailed simulation of both the electric machine and the hydraulic machine, using simulation tools previously developed by the authors, but combined for the first time in this work. After describing the optimization procedure, the paper focuses on the design integration aspects of the novel unit. A 9 kW prototype of the integrated unit was also fabricated and tested to verify its performance. Tests results show a measured overall energy efficiency up to 69%, demonstrating the potentials of the proposed concept, despite some limitations present in the first prototypes which could be addressed in future design refinements.

42 ENGINEERING↗
DOE OSTI2019

The small-angle neutron scattering extension in MCNPX and the SANS cross section for nanodiamonds

Detonation nanodiamonds provide an intriguing prospect for the development of a very cold neutron (VCN) source or as a high albedo material for VCN reflection helping to control leakage of cold and very cold neutrons in a moderator. The investigation of source and reflector designs necessitates the development of new simulation tools for existing Monte Carlo codes that include small angle neutron scattering (SANS). The SANS extension in MCNPX 2.7 provides an analytical model of hard-sphere scattering with variable scattering particle sizes, size distributions, and packing fractions in order to supplement currently existing scattering kernels as well as the capability to read an experimentally determined small angle neutron scattering profile from a data file. The SANS extension is discussed and compared to nanodiamond SANS measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Modular system for probabilistic fracture mechanics analysis of embrittled reactor pressure vessels in the Grizzly code

In light water reactor (LWR) nuclear power plants, the reactor pressure vessel (RPV) plays an essential safety role, and its integrity must be ensured during a variety of transient loading conditions. These can include off-normal conditions such as a pressurized thermal shock (PTS), as well as transients encountered during normal startup, shutdown, and testing of the reactor. Exposure to irradiation and elevated temperatures embrittles the RPV’s steel over time, making it increasingly susceptible to failure due to propagation of fractures that could initiate at the locations of flaws introduced during the manufacturing process. As long-term operation scenarios are being considered for LWRs in the United States, it is important to have a flexible simulation tool that can be used to perform probabilistic evaluations of RPV integrity under a wide variety of conditions and incorporate improved predictive models of RPV steel embrittlement. The Grizzly code is being developed to meet these needs. This paper describes Grizzly’s modular architecture, provides results of benchmarking studies of various components of Grizzly, and demonstrates the application of Grizzly on a model that includes plume effects that are difficult to represent in other codes being used in current practice.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

A framework for assessment of predictive capability maturity and its application in nuclear thermal hydraulics

Here this work presents a formalized and computerized framework for the assessment of decision regarding the adequacy of a simulation tool for a nuclear reactor application. The decision regarding a code’s adequacy for an application is dependent on the assessment of different attributes that govern verification, validation, and uncertainty quantification of the code. In this work, the focus is on code validation. Therefore, the framework is developed and illustrated from the perspective of decision regarding the validation assessment of a code. Code validation assessment is performed based on the validation test results, data applicability, and process quality assurance factors. The process quality assurance factors warrant the trustworthiness of the evidence and help in checking people and process compliance with respect to the standard requirements. The proposed framework is developed using an argument modeling technique called Goal Structuring Notation (GSN). Goal structuring notation facilitates structural knowledge representation, information abstraction, evidence incorporation, and provides a skeletal structure for quantitative maturity assessment. The decision schema for the development of the decision model is based on the Predictive Capability Maturity Model (PCMM) and Analytic Hierarchy Process (AHP) and formalized using Goal structuring notation. Each decision attribute is formulated as a claim, where the degree of validity of the claim (attribute’s assessment) is expressed using different maturity levels. The GSN representation of the decision model is transformed into a confidence network to provide evidence-based quantitative maturity assessment using the Bayesian network. A metric based on the expected utility of maturity levels, called expected distance metric, is proposed to measure the distance between target maturity and achieved maturity on a scale of zero to one. Expected distance metric helps in comparing the assessment of different attributes and identification of major areas of concern in terms of modeling capability, data needs, and quality of assessment process. The practical application of the framework is demonstrated by a case study on validation assessment of a thermal-hydraulic code for a challenge problem called Departure from Nucleate Boiling (DNB).

42 ENGINEERING↗
DOE OSTI2020

EVALUATION OF HOT CHANNEL FACTOR FOR SODIUM-COOLED FAST REACTORS WITH MULTI-PHYSICS TOOLKIT

The evaluation of hot channel factor (HCF) is of great significance to the quantification of safety margins for reactor designs. In this paper, HCFs for a sodium-cooled fast reactor (SFR) are evaluated with the Simulation-based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit, which is developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of DOE for multi-physics reactor performance and safety simulations. The high-fidelity neutronics and thermal hydraulics solvers PROTEUS and Nek5000 in the SHARP toolkit are coupled to perform the multi-physics simulations for HCF evaluation. The HCFs induced by cladding manufacturing tolerance, fissile content mal-distribution, wire orientation and uncertainties on the cladding, coolant, and fuel properties are evaluated for a reference core SFR design (AFR-100). The HCFs calculated with the SHARP toolkit are compared to legacy HCFs for similar reactor types. The comparison demonstrates the reduction or elimination of modeling uncertainties in the calculation of HCFs using high fidelity advanced modeling and simulation tools without the need of expensive experiments. Moreover, the reduction of the uncertainties on HCFs evaluation allows an increase in nominal parameters and safety margin, which in turn improves the economic competitiveness of the SFR.

Hot channel factor (HCF)↗
DOE OSTI2021

Reactor cell neutron dose for the molten salt breeder reactor conceptual design

The private sector’s interest in the active development of molten salt reactors has led to the need to develop and test advanced modeling and simulation tools to analyze various advanced reactor types under numerous conditions. This paper discusses the effort undertaken to model the Oak Ridge National Laboratory (ORNL) Molten Salt Breeder Reactor (MSBR) design using ORNL’s Shift Monte Carlo code. The MSBR model integrates a Monte Carlo N-Particle (MCNP) MSBR core model with an MCNP model that was generated from a CAD model of the external components and the reactor building, which was subsequently run in Shift. This paper focuses on development of the fully integrated model and its use in performing neutron transport calculations in the reactor cell area. This model is intended to aid in understanding radiological dose conditions during operation, as well as the iron dpa rates in the reactor vessel. The neutron biological dose rates and flux calculated in the reactor cell are much higher in the MSBR than in typical light-water reactors. The implications of these results and future work are also discussed in this paper.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Integral and Separate Effects Test Facilities To Support Water Cooled Small Modular Reactors: A Review

This study reviews previous experimental facilities and test programs relevant to water-cooled reactor system design and analysis to meet regulatory compliances. This study aims to find the best solution for designing the required experiments, obtaining necessary test data, and verifying the developed computer code/models to support the new reactor design and development while minimizing cost and time while leveraging experiences from previous facilities to minimize. Nuclear reactor licensing requires supportive design, analysis, and experimental results to ensure the safety of the full-scale prototype reactor in regular operation, as well as during postulated accident scenarios. These reactor design analyses are generally performed using system codes and other associated simulation tools that require assessment, verification and validation using an appropriate experimental dataset. Experimental facilities used for reactor system safety analysis and system code assessments are categorized into integral effects test (IET) and separate effects test (SET) facilities. Further, these IET and SET experiments and studies use geometrically scaled systems to reproduce the prototype system behavior at a reasonable cost, albeit with some scaling-related distortions. The design challenge of these model facilities is to identify and minimize scaling distortions while reproducing the most important operational phenomena in steady-state operation and in postulated accident scenarios. Lessons learned from previous experimental facilities, models, and correlations can support the development of new multipurpose, scaled, hybrid, integrated, and modular experimental facilities for advanced light water-cooled small modular reactors (SMRs). Successful operation of these facilities can significantly reduce upfront reactor development and demonstration costs and time to deployment.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

The cost savings potential of controlling solar thermal collectors with storage for time-of-use electricity rates

Homes and commercial buildings account for roughly 40% of U.S. energy consumption. A significant portion of this energy consumption, and therefore utility cost, comes from domestic hot-water use. Solar collectors such as flat plate collectors, evacuated tubes, and combined photovoltaic/thermal panels, are renewable options that collect thermal energy and could help reduce utility costs. Hot water is generated by pumping a working fluid through the solar collector, where the fluid captures thermal energy via absorbed solar radiation incident on the collector surface. The collection of heat coincides with the availability of solar radiation, but the best time to use this thermal energy depends on the utility rate at a given time, which often changes throughout the day. In this work, we implement and simulate a control strategy using Transient System Simulation Tool (TRNSYS) that reduces utility costs by controlling when the system stores and uses thermal energy based on solar availability and time-of-use electricity rates. Our modeled results show that the control strategy can reduce utility costs associated with using hot water between 3% and 30%. Here, we also show how the on-peak utility rates, the size and type of the solar collectors, and the location's climate impact the results.

14 SOLAR ENERGY↗
DOE OSTI2025

Elasto-viscoplastic fast Fourier transform modeling framework for assessing microstructural effects on stress intensity factors characterizing fracture toughness

A large-strain elasto-viscoplastic fast Fourier transform (LS-EVPFFT) model with non-periodic (NP) velocity-based boundary conditions is adapted to simulate the sensitivity of stress intensity factors on microstructure for 304L stainless steel. The material was characterized via electron backscattered diffraction (EBSD) serial-sectioning to obtain a measured 3-D microstructural cell to perform simulations. The NP-LS-EVPFFT model, including the simulation setup and boundary conditions, was verified using a crystal plasticity finite element (CPFE) model. To this end, the generation of meshes of notched specimens was developed, which involved creating Python scripts for mesh “cutting” in Abaqus, and Sculpt scripts in Cubit for meshing of the measured microstructural cell processed with DREAM.3D. The complexity of the mesh preparation highlighted the advantages of the FFT-based model, which circumvents the mesh generation process. Given the efficiency of the FFT-based model, statistical distribution of stress intensity factors in function of crystal orientation at the crack tip, grain structure, and crystallographic texture surrounding the crack tip were predicted. Further, the distributions reveal about 10% variation of stress intensity factors with microstructure with the most significant sensitivity found to be the crystal orientation at the crack tip. The methodology developed in this work is discussed as a practical simulation tool for predicting the sensitivity of stress intensity factors on microstructural variability in metallic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancing thermal resilience of US residential homes in hot humid climates during extreme temperature events

Increasing occurrences of extreme weather events such as winter storms and heat waves due to climate change pose enormous safety and health-related risks to people, particularly in economically disadvantaged communities. In this study, we investigate some of the most promising retrofittable and weatherization methods to keep the living zone of residential buildings within an acceptable safety level. We use hours of safety as the resilience metric, which is defined as the time taken by the building's indoor environment to reach a safety threshold temperature. We first identify various passive measures, such as adding extra insulation, improving air sealing, and integrating phase-change materials, which can operate without any external power during winter-storm and heat-wave events. We then employ a whole-building simulation tool to examine the impact of various combinations of retrofit measures and conduct a parametric study to determine the optimal solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors

Layered halide hybrid organic–inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells and revisited for light-emitting devices. Here, we combine classical solid-state physics concepts with simulation tools based on density functional theory to overview the main features of the optoelectronic properties of layered HOP. A detailed comparison between layered and 3D HOP is performed to highlight differences and similarities. In the same way as the cubic phase was established for 3D HOP, here we introduce the tetragonal phase with D 4h symmetry as the reference phase for 2D monolayered HOP. It allows for detailed analysis of the spin–orbit coupling effects and structural transitions with corresponding electronic band folding. We further investigate the effects of octahedral tilting on the band gap, loss of inversion symmetry and possible Rashba effect, quantum confinement, and dielectric confinement related to the organic barrier, up to excitonic properties. Altogether, this paper aims to provide an interpretive and predictive framework for 3D and 2D layered HOP optoelectronic properties.

14 SOLAR ENERGY↗
DOE OSTI2021

Phonon-engineered extreme thermal conductivity materials

Materials with ultrahigh or low thermal conductivity are desirable for many technological applications, such as thermal management of electronic and photonic devices, heat exchangers, energy converters and thermal insulation. Recent advances in simulation tools (first principles, the atomistic Green’s function and molecular dynamics) and experimental techniques (pump–probe techniques and microfabricated platforms) have led to new insights on phonon transport and scattering in materials and the discovery of new thermal materials, and are enabling the engineering of phonons towards desired thermal properties. Here, we review recent discoveries of both inorganic and organic materials with ultrahigh and low thermal conductivity, highlighting heat-conduction physics, strategies used to change thermal conductivity, and future directions to achieve extreme thermal conductivities in solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2022

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy

Over the past several decades, electron and scanning probe microscopes have become critical components of condensed matter physics, materials science and chemistry research. At the same time, the infrastructure for establishing a connection between microscopy observations and materials behaviour over a broader parameter space is lacking. In this work, we introduce AtomAI, an open-source software package bridging instrument-specific Python libraries, deep learning and simulation tools into a single ecosystem. AtomAI allows direct applications of deep neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders for disentangling structural factors of variation and im2spec type of encoder–decoder models for mapping structure–property relationships. Finally, our framework allows seamless connection to the first principles modelling with a Python interface on the inferred atomic positions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Reinstated JET ICRF ILA: Overview and Results

The works undertaken to reinstate the JET ICRF ILA are reviewed. The vacuum matching capacitors were replaced, an extensive calibration of all the measurements in the RF circuit was carried out, new simulation tools were created and new control algorithms were implemented for the – toroidal and poloidal – phase control of the array as well as for the matching of the second stage. A review of the contribution of the reinstated ILA to the JET programme during the last campaigns is given showing namely that the new controls allowed extending the range of the operation to lower (29MHz) and higher (51MHz) frequencies than previously achieved and allowed more flexible and reliable operation. Operation with coupled power levels up to 2.8MW and voltages up to 40kV was achieved. ILA results on plasma are discussed and emphasis is given to the features of interest for ITER.

Dumortier, Pierre↗
DOE OSTI2026

Direct Measurement of ICRF-Enhanced Plasma Potentials on WEST Using Reciprocating Emissive Probes

An extensive documentation of ICRF-enhanced plasma potentials has been conducted over two experimental campaigns on the WEST tokamak using reciprocating emissive probes magnetically connected to two ICRF antennas. The collected data spans a wide range of antenna electrical settings (coupled power, toroidal phasing, left–right power balance) and plasma parameters (density at the antenna limiter above and below the lower hybrid resonance, plasma current, minority fraction). By scanning the edge safety factor across multiple probe plunges, the magnetic connection between the probe and the antenna varied, enabling the construction of a 2D map of the plasma and floating potentials around an active ICRF antenna. This dataset will be used to validate RF simulation tools equipped with the sheath boundary condition and used to predict RF rectified potentials and ICRF-induced impurity sputtering in future machines. This paper presents the diagnostic and some initial measurements, while the rest will be reported elsewhere.

Diab, Raymond [Massachusetts Inst. of Technology (↗
DOE OSTI2019

MPRAD: A Monte Carlo and ray-tracing code for the proton radiography in high-energy-density plasma experiments

Proton radiography is used in various high-energy-density (HED) plasma experiments. In this paper, we describe a Monte Carlo and raytracing simulation tool called multimegaelectronvolt proton radiography (MPRAD) that can be used for modeling the deflection of proton beams in arbitrary three dimensional electromagnetic fields as well as the diffusion of the proton beams by Coulomb scattering and stopping power. Specifically, the Coulomb scattering and stopping power models in cold matter and fully ionized plasma are combined using interpolation. We discuss the application of MPRAD in a few setups relevant to HED plasma experiments where the plasma density can play a role in diffusing the proton beams and affecting the prediction and interpretation of the proton images. It is shown how the diffusion due to plasma density can affect the resolution and dynamical range of the proton radiography.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗