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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗
DOE OSTI2026

Thermophysical Properties of Liquid Tritium: A Path Integral Monte Carlo Study

Here, we present worm-algorithm, path integral Monte Carlo simulations of bulk liquid tritium. The simulations are benchmarked against empirically known thermophysical properties of liquid deuterium and liquid tritium. Results for the pair correlation function, chemical potential, isothermal compressibility, isochoric heat capacity, and single-particle momentum distributions are reported. Given the benchmark comparisons, our predictions of liquid tritium properties are expected to be accurate to within a few percent. Our simulations unambiguously demonstrate the significance of nuclear quantum effects to the properties of liquid tritium. In particular, under saturated vapor pressure, the average molecular kinetic energy of the liquid is found to be more than 60% higher than the value expected from the classical equipartition theorem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Kinetic Simulation of Collisional Magnetized Plasmas with Semi-implicit Time Integration

Plasmas with varying collisionalities occur in many applications, such as tokamak edge regions, where the flows are characterized by significant variations in density and temperature. While a kinetic model is necessary for weakly-collisional high-temperature plasmas, high collisionality in colder regions render the equations numerically stiff due to disparate time scales. In this study, we propose an implicit–explicit algorithm for such cases, where the collisional term is integrated implicitly in time, while the advective term is integrated explicitly in time, thus allowing time step sizes that are comparable to the advective time scales. This partitioning results in a more efficient algorithm than those using explicit time integrators, where the time step sizes are constrained by the stiff collisional time scales. Finally, we implement semi-implicit additive Runge–Kutta methods in COGENT, a high-order finite-volume gyrokinetic code and test the accuracy, convergence, and computational cost of these semi-implicit methods for test cases with highly-collisional plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

A Virtual Aluminum Reduction Cell

The most important component in the aluminum industry is the aluminum reduction cell; it has received considerable interests and resources to conduct research to improve its productivity and energy efficiency. Currently, we focus on the integration of numerical simulation data and virtual reality technology to create a scientifically and practically realistic virtual aluminum reduction cell by presenting complex cell structures and physical–chemical phenomena. The multiphysical field simulation models were first built and solved in ANSYS software (ANSYS Inc., Canonsburg, PA, USA). Then, the methodology of combining the simulation results with virtual reality was introduced, and a virtual aluminum reduction cell was created. Our demonstration showed that a computer-based world could be created in which people who are not analysis experts can see the detailed cell structure in a context that they can understand easily. With the application of the virtual aluminum reduction cell, even people who are familiar with aluminum reduction cell operations can gain insights that make it possible to understand the root causes of observed problems and plan design changes in much less time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Genetic algorithm optimization of nuclear criticality experiment for reduction of intermediate-energy 239 Pu nuclear data uncertainties

Nuclear criticality experiments are conducted to investigate specific nuclear data important for safe handling and storage of fissile materials, reactor design and operation, and the validation of radiation transport codes. Incorrect or uncertain nuclear data can prohibitively impact operational safety limits, reactor licensing, and predictive simulation capability; therefore, integral measurements from criticality experiments are necessary and should be performed frequently. To maximize the impact of the integral measurements, it is important to consider experiment geometry, material selection, and component dimensions. When taking these considerations into account, the experiment design process becomes iterative and very time intensive. This work utilizes a genetic algorithm to efficiently explore potential nuclear criticality experiment designs for the Laboratory Directed Research & Development project PARADIGM (PARallel Approach of Differential and InteGral Measurements) at Los Alamos National Laboratory. In this paper, the building blocks of the genetic algorithm are discussed in detail, the genetic algorithm methodology is verified, and the genetic algorithm is used to produce three candidate experiment models for the final PARADIGM design. The three candidate models produced by the genetic algorithm consist of copper-reflected assemblies containing 14 repeating units of alumina, graphite, boron, and plutonium plates. Furthermore, in addition to the optimization results, final design considerations are also discussed for designs with a height and/or weight very close to or slightly above assembly machine operational limits.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Predicting Tensile Stretchability of Trimmed AA6111-T4 Sheets

An integrated manufacturing process simulation framework has been developed to predict the trimmed edge tensile stretchability of AA6111-T4 sheets by incorporating the burr geometry, damage, and plastic strain from trimming simulations into subsequent tensile stretchability simulations. The influence of the trimming die clearances on the predicted tensile stretching ductility (stretchability) is studied and quantitatively compared with experimental measurements. Stretchability is found to decrease with increasing cutting clearances, and simulation results have successfully captured experimentally observed edge crack initiation and failure mode variations for different trimming clearances. Subsequent computational sensitivity studies reveal that while deburring of previously trimmed edges has little influence on tensile stretchability, removal of trimmed edge initial plastic strain may significantly enhance the subsequent trimmed edge stretchability.

Aluminum alloys↗
DOE OSTI2020

Quantifying the effect of tow architecture variability on the performance of biaxially braided composite tubes

Targeted experiments are performed with stereoscopic digital image correlation to quantify the effect of irregular braid structure on the local surface mechanical response of carbon-fiber reinforced epoxy composite tubes. Virtual models comparing both nonuniform and uniform tow structure of the outer braid of each specimen are integrated into numerical simulations similar to experiments. Experimental and numerical results agree well. Statistical tests are used to support correlations between as-manufactured braid variation ranges to local increases in stress up to 18% compared to an ideal, uniform structure in the elastic regime. Results support improved manufacturing and modeling efforts of defect sensitive braided composites.

36 MATERIALS SCIENCE↗
DOE OSTI2013

AggModel: A soil organic matter model with measurable pools for use in incubation studies

Current soil organic matter (SOM) models are empirical in nature by employing few conceptual SOM pools that have a specific turnover time, but that are not measurable and have no direct relationship with soil structural properties. Most soil particles are held together in aggregates and the number, size and stability of these aggregates significantly affect the size and amount of organic matter contained in these aggregates, and its susceptibility to decomposition. While it has been shown that soil aggregates and their dynamics can be measured directly in the laboratory and in the field, the impact of soil aggregate dynamics on SOM decomposition has not been explicitly incorporated in ecosystem models. Here, we present AggModel, a conceptual and simulation model that integrates soil aggregate and SOM dynamics. In AggModel, we consider unaggregated and microaggregated soil that can exist within or external to macroaggregated soil. Each of the four aggregate size classes contains particulate organic matter and mineral-associated organic matter fractions. We used published data from laboratory incubations to calibrate and validate the biological and environmental effects on the rate of formation and breakdown of macroaggregates and microaggregates, and the organic matter dynamics within these different aggregate fractions. After calibration, AggModel explained more than 70% of the variation in aggregate masses and over 90% of the variation in aggregate-associated carbon. The model estimated the turnover time of macroaggregates as 32 days and 166 days for microaggregates. Sensitivity analysis of AggModel parameterization supported the notion that macroaggregate turnover rate has a strong control over microaggregate masses and, hence, carbon sequestration. In addition to AggModel being a proof-of-concept, the advantage of a model that is based on measurable SOM fractions is that its internal structure and dynamics can be directly calibrated and validated by using experimental data. In conclusion, AggModel successfully incorporates the explicit representation for the turnover of soil aggregates and their influence on SOM dynamics and can form the basis for new SOM modules within existing ecosystem models.

Macroaggregates↗
DOE OSTI2019

Conservative explicit local time-stepping schemes for the shallow water equations

Here we develop explicit local time-stepping (LTS) schemes with second and third order accuracy for the shallow water equations. The system is discretized in space by a C-grid staggering method, namely the TRiSK scheme adopted in MPAS-Ocean, a global ocean model with the capability of resolving multiple resolutions within a single simulation. The time integration is designed based on the strong stability preserving Runge–Kutta (SSP-RK) methods, but different time step sizes can be used in different regions of the domain through the coupling of coarse-fine time discretizations on the interface, and are only restricted by respective local CFL conditions. The proposed LTS schemes are of predictor–corrector type in which the predictors are constructed based on Taylor series expansions and SSP-RK stepping algorithms. The schemes preserve some important physical quantities in the discrete sense, such as exact conservation of the mass and potential vorticity and conservation of the total energy within time truncation errors. Moreover, they inherit the natural parallelism of the original explicit global time-stepping schemes. Extensive numerical tests are presented to illustrate the performance of the proposed algorithms.

58 GEOSCIENCES↗
DOE OSTI2025

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Linking constituent phase properties to ductility and edge stretchability of two DP 980 steels

Two DP 980 steels were characterized with multiple methods to determine its microstructure characteristics, tensile properties and edge stretchability. The first (DP980-B) is a commercial grade DP980 steel produced by AK Steel, while the second (DP980-T) is a modification of the first one by a tempering process. Both contain two individual phases: ferrite and martensite with body centered cubic (BCC) and tetragonal (BCT) crystal structure respectively. ASTM standard tensile tests were performed for both materials, revealing that DP980-B has higher work hardening and larger total elongation than DP980-T. Standard hole piercing and subsequent hole expansion and extrusion tests were also performed. The critical hole expansion ratio (HER) of hole pierced sheet at different nominal clearances, on the other hand, show an opposite trend: the HER of DP980-T almost doubles that of DP980-B. This indicates the tensile ductility and edge stretchability are determined by different mechanisms due to different deformation modes. The ductility of sheet metal during uniaxial tension is determined by deformation instability, i.e. necking, due to less constraint at the region of deformation and fracture will occur quickly after necking. The contribution of post-necking deformation to the total elongation is insignificant for the high strength grades such as DP980 steels. The ductility during hole-expansion, however, is mainly determined by material fracture behavior that is dependent on phase property disparity and material intrinsic fracture parameters. With the individual phase properties for both DP steels determined by in situ tensile tests under high energy X-ray diffraction, the results show that DP980-T steel has lower property disparities between the two phases than DP980-B steel, due to the tempering process. This explains why the DP980-T steel has higher HER than DP980-B steel: lower phase disparity will lead to less local deformation during loading. The higher work hardening rate for DP980-B steel contributes to its higher uniform elongation compared with DP980-T steel based on the maximum load condition of deformation instability. An integrated finite element simulation framework for studying hole expansion is also presented here, based on the calculated individual phase properties from the combined high energy x-ray diffraction (HEXRD) and elastic plastic self-consistent modeling. The simulation results correlate well with the experimental results on the HER difference between the two materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The effects of vanadium substitution on one-dimensional tunnel structures of cryptomelane: Combined TEM and DFT study

Rational design of energy storage materials requires mechanistic understanding which relies on atomic scale characterization of structure and defects. In this paper we utilize vanadium (V)-substituted one-dimensional cryptomelane as a model material to study structural features critical to electrochemical reversibility of the cathode in lithium-ion batteries. We found the substitution of manganese (Mn) atoms in the tunnel wall with V enhances structural uniformity in the parent KMn 8 O 16 material by inhibiting formation of irregular (2 × 3 and 2 × 1) manganese oxide tunnel structures. Upon lithiation, both transmission electron microscopy (TEM) and density functional theory (DFT) reveal significant structural evolution, eventually resulting in phase separation and formation of highly reduced manganese oxide. During this process, Mn 4+ accepts electrons donated by intercalated Li, while the V 4+ substituent is not electrochemically reduced but acts to stabilize the tunnel framework structure. As a result, the V substituted material shows higher operating voltage and improved electrochemical reversibility. Our results highlight the benefits of V-substitution in cryptomelane, and the significance of integrating characterization with simulation for understanding and developing design principles for lithium ion battery materials.

25 ENERGY STORAGE↗
DOE OSTI2026

ENDF/B-VIII.1: Updated Nuclear Reaction Data Library for Science and Applications

The ENDF/B-VIII.1 library is the newest recommended evaluated nuclear data file by the Cross Section Evaluation Working Group (CSEWG) for use in nuclear science and technology applications, and incorporates advances made in the six years since the release of ENDF/B-VIII.0. Among key advances made are that the 239 Pu file was reevaluated by a joint international effort and that updated 16,18 O, 19 F, 28–30 Si, 50–54 Cr, 55 Mn, 54,56,57 Fe, 63,65 Cu, 139 La, 233,235,238 U, and 240,241 Pu neutron nuclear data from the IAEA coordinated INDEN collaboration were adopted. Over 60 neutron dosimetry cross sections were adopted from the IAEA's IRDFF-II library. In addition, the new library includes significant changes for 3 He, 6 Li, 9 Be, 51 V, 88 Sr, 103 Rh, 140,142 Ce, Dy, 181 Ta, Pt, 206–208 Pb, and 234,236 U neutron data, and new nuclear data for the photonuclear, charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were reevaluated or provided for the very first time. On the covariance side, work was undertaken to introduce better uncertainty quantification standards and testing for nuclear data covariances. The significant effort to reevaluate important nuclides has reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper, and stainless steel containing benchmarks. Data issues hindered the successful deployment of the previous ENDF/B-VIII.0 for commercial nuclear power applications in high burnup situations. These issues were addressed by improving the 238 U and 239,240,241 Pu evaluated data in the resonance region. The new library performance as a function of burnup is similar to the reference ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Status and performance of the GlueX DIRC

In support of the future physics program at Ce+BAF, we propose a prototype positron target. The prototype target consists of a tungsten disk mounted on a water-cooled copper support structure to enhance heat removal. The primary goals of this work are to benchmark CFD simulations, ensure vacuum integrity at the 10^-6 Pa level, achieve stable target rotation up to 10 Hz, and implement efficient water-based cooling for sustained high-power operation. To manage the thermal load, the target is designed to rotate, allowing the deposited heat to spread over a larger region, and thereby reducing localized thermal stress while maintaining the maximum temperature below 1000 K. To experimentally evaluate the thermal performance and structural stability of the target, we plan to conduct high-power laser heating tests at Laser Lab 5, LERF Building, JLab. These tests will serve as a stepping-stone for the positron production target at CEBAF.

Stevens, J.R. [College of William and Mary, Willia↗
DOE OSTI2025

Customized open source renewable energy models validated through PHIL lab experiments

Energy models for power systems require ongoing updates to reflect advancements in equipment technology and the increasing complexity of power electronic devices. This study utilizes a Power Hardware-in-the-Loop (PHIL) experimental setup to validate custom photovoltaic (PV) inverter models, aiming to enhance and expedite the development of advanced renewable energy models. The research compares the performance of a physical inverter with generic Renewable Energy Source (RES) models recommended by the Western Electricity Coordinating Council (WECC). As inverter-based renewable energy sources become more prevalent in modern electrical grids, it is crucial that dynamic models accurately represent their real-world behavior. Accurate models improve our understanding of these energy resources and their interactions with the grid. The proposed model enhancements are designed to better reflect real inverter performance, based on insights from PHIL experiments. These models are developed using the open source Modelica language and the OpenIPSL Modelica Library, allowing integration across various simulation tools without re-implementation. The paper concludes with a thorough assessment, comparing the enhanced models with PHIL experiments on a real PV inverter in a controlled laboratory setting. As a result, the study provides the enhanced WECC RES models and validation data as open source resources, facilitating further research and development.

Modelica↗
DOE OSTI2020

Refueling infrastructure planning in intercity networks considering route choice and travel time delay for mixed fleet of electric and conventional vehicles

The range anxiety has been a major factor that affects the market acceptance of electric vehicles. Even with the recent development of battery technologies, a lack of charging stations and range anxiety are still significant concerns, specifically for intercity trips. This calls for more investments in building charging stations and advancing battery technologies to increase the market share of electric vehicles and improve sustainability. This study suggests a configuration for plug-in electric vehicle charging infrastructure to support long-distance intercity trips of electric vehicles at the network level. A model is proposed to minimize the total system cost including infrastructure investment (building charging stations/spots) and travel time delays (charging time, waiting time in the queue, and detour time to access charging stations). This study fills existing gaps in the literature by capturing realistic patterns of travel demand and considering flow-dependent charging delays at charging stations. Furthermore, the proposed model, which is formulated as a mixed-integer program with nonlinear constraints, solves the optimization problem at the network level. At the network level, impacts of charging station locations on the traffic assignment problem with a mixed fleet of electric and conventional vehicles need to be considered. To this end, a traffic assignment module is integrated with a simulated annealing algorithm. The numerical experiments show a satisfactory application of the model for a full-scale case study (intercity network in Michigan). The solution quality and efficiency of the proposed solution algorithm are evaluated against those of an enumeration approach for a small case study. The results suggest that even for the current market share and charging stations’ setting, a significant investment is needed to support intercity trips without range anxiety issues and with acceptable delays. Additionally, through sensitivity analyses, the required infrastructure and battery investments to support intercity trips with acceptable delays are established for hypothetical increased market shares and battery size in the future.

42 ENGINEERING↗
DOE OSTI2025

Confinement performance predictions for a high field axisymmetric tandem mirror

This paper presents a Hammir tandem mirror confinement performance analysis based on Realta Fusion’s first-of-a-kind model for axisymmetric magnetic mirror fusion performance. This model uses an integrated end plug simulation model including, heating, equilibrium and transport combined with a new formulation of the plasma operation contours (POPCONs) technique for the tandem mirror central cell. Using this model in concert with machine learning optimization techniques, it is shown that an end plug utilizing high temperature superconducting magnets and modern neutral beams enables a classical tandem mirror pilot plant producing a fusion gain Q > 5. The approach here represents an important advance in tandem mirror design. The high-fidelity end plug model enables calculations of heating and transport in the highly non-Maxwellian end plug to be made more accurately. The detailed end plug modelling performed in this work has highlighted the importance of classical radial transport and neutral beam absorption efficiency on end plug viability. The central cell POPCON technique allows consideration of a wide range of parameters in the relatively simple near-Maxwellian central cell, facilitating the selection of more optimal central cell plasmas. These advances make it possible to find more conservative classical tandem mirror fusion pilot plant operating points with lower temperatures, neutral beam energies and end plug performance requirements than designs in the literature. Despite being more conservative, it is shown that these operating points have sufficient confinement performance to serve as the basis of a viable fusion pilot plant provided that they can be stabilized against magnetohydrodynamic and trapped particle modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗