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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

5-2428: Fracture Permeability Impact on Seismic Slip Behavior

Our goal is to develop, apply and validate a holistic thermal, hydrologic, mechanical, and chemical (THMC) workflow that includes evaluation of induced seismic slip in EGS reservoirs. We will integrate experimental and modeling approaches to reduce parameter uncertainty and better predict/mitigate seismic hazard at EGS sites. Our novel approach couples 3D physics-based earthquake simulations with THMC models (THMc+E). This capability will enable improve engineering decisions at Utah-FORGE and move EGS operations toward repeatable, robust, economically viable, and socially accepted development. For example, our THMC+E models will predict circulation scenarios and related seismic hazard for a suite of flow rates and under uncertainty, thus enabling evaluation of optimal circulation strategy. Laboratory experiments will be performed to constrain key model parameters and Bayesian techniques will provide a probabilistic evaluation of parameters used in models. THMC+E simulations will enable exploration various circumstances that may hinder EGS success and develop mitigation strategies.

58 GEOSCIENCES↗
DOE OSTI2019

A comprehensive modeling procedure for estimating statistical properties of forced ignition

In this work, a comprehensive modeling procedure for estimating the probability of ignition with application to high altitude relights of aircraft combustors is developed. In these configurations, an ignitor is used to introduce high-enthalpy discharge into a fuel-laden but stratified flow. Because of the inherent variabilities inflow conditions, kernel discharge process, and the chaotic turbulent flow, ignition cannot be described deterministically, but only as a probabilistic measure. The proposed modeling framework consists of three components. The turbulent flow is represented using the large eddy simulation (LES) framework. The ignition process is modeled using a manifold approach, where the initial kernel evolution is represented using a homogeneous reactor while the latter part of the evolution is represented as a competition between diffusion and chemical reactions using a flamelet-type mapping. A combined lookup table that can track the evolution of the kernel through these two distinct reaction stages is developed. The table lookup variables are solved within the LES framework. The resulting simulation tool is then embedded within an uncertainty quantification approach, where variations in the turbulent flow, as well as operating and kernel properties, are simulated using a Monte-Carlo-based sampling approach. Techniques to reduce computational cost are used to obtain a robust, numerically accurate, and physically representative model for engine relight. The method is validated using experimental data for ignition of methane/air mixtures. Due to the comprehensive nature of the modeling procedure, it is found that the simulation tool reproduces experimentally observed ignition probabilities over a wide range of operating conditions.

42 ENGINEERING↗
DOE OSTI2021

Modeling of thermal and kinetic processes in non-equilibrium plasma ignition applied to a lean combustion engine

In recent years novel ignition systems have been developed to enable stable and efficient engine operations with lean mixtures. Among them, radio-frequency corona ignition systems create discharges that involve a much wider region compared to traditional spark, and produce non equilibrium plasma with high levels of active radicals and excited species. These devices considerably increase the early flame growth speed and extend stable operating limits. With the aim of expanding the knowledge on high efficiency lean-burn SI engines, this paper investigates and compares the combustion development generated by spark and corona ignitions through computational fluid dynamics, within the Reynolds-Averaged Navier-Stokes framework for turbulence modeling. In order to simultaneously take thermal and chemical effects into account, the Perfectly Stirred Reactor combustion model is used. Experimental data are also collected for validation in an optical access engine, for different mixture levels, from stoichiometric to very lean. Furthermore, the faster burn rate generated by the corona system in the initial stage of the combustion is well predicted by the simulations, in all the relative air-fuel ratio conditions. Remarkably, as the mixture becomes lean, simulations are able to capture the non-linear transition from fast to slow kernel growth, before a self-sustainable flame propagation is established. This correlates very well with the measured engine cyclic variability and the corresponding steep change in the duration of the flame kernel formation. Ultimately, this study highlights the important role of the atomic oxygen, as active radical, in promoting and enhancing the combustion initiated by a corona discharge, in addition to the volumetric ignition effect. By contrast, the validated simulations allow to explain that the high-temperature thermal plasma generated in a traditional spark discharge is insensitive to kinetic aspects.

42 ENGINEERING↗
DOE OSTI2017

A collision model for grain-resolving simulations of flows over dense, mobile, polydisperse granular sediment beds

We present a collision model for phase-resolved Direct Numerical Simulations of sediment transport that couple the fluid and particles by the Immersed Boundary Method. Typically, a contact model for these types of simulations comprises a lubrication force for particles in close proximity to another solid object, a normal contact force to prevent particles from overlapping, and a tangential contact force to account for friction. Our model extends the work of previous authors to improve upon the time integration scheme to obtain consistent results for particle-wall collisions. Furthermore, we account for polydisperse spherical particles and introduce new criteria to account for enduring contact, which occurs in many sediment transport situations. This is done without using arbitrary values for physically-defined parameters and by maintaining the full momentum balance of a particle in enduring contact. Lastly, we validate our model against several test cases for binary particle-wall collisions as well as the collective motion of a sediment bed sheared by a viscous flow, yielding satisfactory agreement with experimental data by various authors.

42 ENGINEERING↗
DOE OSTI2025

SOHIP Abel Transform and Onion Peeling Model Module

This software provides tools for analyzing and modeling physical systems using mathematical transforms and layered models. It includes (1) functions for performing the Abel transform, which is used to relate measurements of bending angles to properties such as refractive index and radius in a medium. The code can compute bending angles from input profiles and also reconstruct these profiles from observed data; (2) the functions for modeling systems with multiple layers using an onion-peeling approach, allowing users to simulate and analyze the behavior of layered materials or structures. These capabilities are useful for researchers and engineers working in fields such as optics, atmospheric science, and materials analysis, enabling them to interpret and model data from experiments or simulations relates to refraction in spherical symmetric medium.

Xu, Shuang [Lawrence Livermore National Laboratory↗
DOE OSTI2020

Eulerian thermo-mechanical simulations of heterogeneous solid propellants using an approximate projection method

We present a mathematical model that describes thermo-mechanical deformations and thermal gradients on the unsteady burning of a heterogeneous solid propellant. A scaling study shows that the deformations in solid at combustion timescales can be treated as quasi-static. The resulting thermo-mechanical formulation is formulated on a Cartesian grid and makes use of a weak form of Chorin-type projection method to deal with large difference in shear modulus of constituent materials. Further, a one-dimensional verification study is carried out by comparing numerical simulations with those of an analytical model. In addition, convergence studies for a two-dimensional propellant sandwich configuration are presented for the stress, velocity, and reference map components. Finally, simulations are carried out for a two-dimensional random propellant pack and the time-averaged burn rate and strains are reported.

42 ENGINEERING↗
DOE OSTI2018

Nanoindentation of ZrN Coatings on Silicon and Copper Substrates

An effective mathematical model is proposed to describe experiments on the indentation of samples with layered or functionally graded coatings. The model is based on the elastic contact problem corresponding to the penetration of a punch in a coated elastic half-space. A Berkovich indenter is considered. The results of the simulation and the experiments are compared for the indentation of two zirconium nitride (ZrN) coatings on substrates of monocrystalline (100) silicon and annealed copper. The agreement of the results is good.

42 ENGINEERING↗
DOE OSTI2020

Variable-density effects in incompressible non-buoyant shear-driven turbulent mixing layers

The asymmetries that arise when a mixing layer involves two miscible fluids of differing densities are investigated using incompressible (low-speed) direct numerical simulations. The simulations are performed in the temporal configuration with very large domain sizes, to allow the mixing layers to reach prolonged states of fully turbulent self-similar growth. Imposing a mean density variation breaks the mean symmetry relative to the classical single-fluid temporal mixing layer problem. Unlike prior variable-density mixing layer simulations in which the streams are composed of the same fluids with dissimilar thermodynamic properties, the density variations are presently due to compositional differences between the fluid streams, leading to different mixing dynamics. Variable-density (non-Boussinesq) effects introduce strong asymmetries in the flow statistics that can be explained by the strongest turbulence increasingly migrating to the lighter fluid side as free-stream density difference increases. Interface thickness growth rates also reduce, with some thickness definitions particularly sensitive to the corresponding changes in alignment between density and streamwise velocity profiles. Additional asymmetries in the sense of statistical distributions of densities at a given position within the mixing layer reveal that fine scales of turbulence are preferentially sustained in lighter fluid, which also is where fastest mixing occurs. These effects influence statistics involving density fluctuations, which have important implications for mixing and more complicated phenomena that are sensitive to the mixing dynamics, such as combustion.

42 ENGINEERING↗
DOE OSTI2019

Switchable polar spirals in tricolor oxide superlattices

There are increasing evidences that ferroelectric states at the nanoscale can exhibit fascinating topological structures including polar vortices and skyrmions, akin to those observed in the ferromagnetic systems. Here we report the discovery of a new type of polar topological structure, an ordered array of nanoscale spirals, in the PbTiO 3 /BiFeO 3 /SrTiO 3 tricolor ferroelectric superlattice system obtained via phase-field simulations. This polar spiral structure is composed of fine ordered semi-vortex arrays with vortex cores forming a wavy distribution. It is demonstrated that the tricolor system has an ultrahigh Curie temperature of ~1000 K and a temperature of ~800 K for the phase transformation from spiral structure to in-plane orthorhombic domain structure, demonstrating a great thermal stability. The periodicity phase-diagram is constructed, showing multiple phases from inplane domain, polar spiral, and polar vortex to flux-closure with increasing ferroelectric layer thickness. Moreover, the spiral structure has a net in-plane polarization that could be switched by an experimentally-feasible irrotational in-plane field. The switching process involves a metastable vortex state and is fully reversible. This discovery could open up a new routine to design novel multiferroic topological structures with enhanced stability and tunability towards potential future applications in next-generation electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multifidelity Approach to Sensitivity Estimation in Large-Eddy Simulation

A novel approach to compute affordable approximate sensitivities in a large-eddy simulation (LES) is proposed and assessed. The approach is based on solving a Reynolds-averaged Navier–Stokes (RANS) problem that has been linearized around the mean LES solution, with closure modeling required for the linearized changes in turbulent Reynolds stresses. In the present study, the closure modeling is based on a linearized algebraic turbulence model. The method is assessed for the flow over a NACA0012 airfoil at a fixed angle of attack, with the Reynolds number as the variable parameter. The results show that, provided an accurate linearized closure model, the method predicts the correct sensitivity of the skin friction coefficient and the mean velocity field at the cost of a linearized RANS, which provides an important proof-of-concept for this approach. Here, the linearized algebraic turbulence model with standard model coefficients produces a reasonably accurate sensitivity, but the results also suggest that accuracy could be gained from recalibrating the model coefficients for this new use of the model.

42 ENGINEERING↗
DOE OSTI2021

Hall–Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys

The breakdown from grain-size strengthening to softening mechanisms is generally well understood for high-purity nanocrystalline materials when the mean grain size decreases to the nanometer range. In nanocrystalline alloys, however, the stabilization of nanosized grains by grain-boundary solute segregation complicates the above mechanisms. Moreover, current segregation models have little predictive power for determining the optimal solute content that maximizes Hall-Petch strengthening effects. In this article, using large-scale hybrid Monte-Carlo/molecular dynamic simulations, we present a systematic study of the Hall–Petch breakdown in Cu-segregated Ag alloys with grain sizes ranging from 8 nm to 59 nm, where three concentration-dependent regimes of plasticity are described: (1) Classical segregation strengthening behavior at low solute contents, (2) shear band-induced softening at high solute contents, and (3) a previously unknown, but extended plateau of maximum strengths for intermediate solute contents from 4 to 15 at.%, which we term as nanocrystalline Sterling silver. We find that flow strengths in nanocrystalline Sterling alloys naturally exhibit a zero-slope limit at the smallest grain sizes that is well below the ideal Hall–Petch strengthening trend. This phenomenon results from partially active grain-boundary segregation that acts to influence interfacial plasticity in some, but not all, grain boundary regions. Our findings amplify the atomic nature of solute segregation and interaction at grain boundaries and its complex roles on grain boundary-mediated plasticity mechanisms in nanocrystalline alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Dynamics Simulations of Calcite Fracture in Water

Calcite (CaCO 3 ) is one of the most common minerals in geologic and engineered systems. It is often in contact with aqueous solutions, causing chemically assisted fracture that is critical to understanding the stability of subsurface systems and manmade structures. Calcite fracture was evaluated with reactive molecular dynamics simulations, including the impacts of crack tip geometry (notch), the presence of water, and surface hydroxyl groups. Chemo-mechanical weakening was assessed by comparing the loads where fracture began to propagate. Our analyses show that in the presence of a notch, the load at which crack growth begins is lower, compared to the effect of water or surface hydroxyls. Additionally, the breaking of two adjacent Ca–O bonds is the kinetic limitation for crack initiation, since transiently broken bonds can reform, not resulting in crack growth. In aqueous environments, fresh (not hydroxylated) calcite surfaces exhibited water strengthening. Manual addition of H + and/or OH – species on the (104) calcite surface resulted in chemo-mechanical weakening of calcite by 9%. Achieving full hydroxylation of the calcite surface was thermodynamically and kinetically limited, with only 0.17–0.01 OH/nm 2 surface hydroxylation observed on the (104) surface at the end of the simulations. In conclusion, the limited reactivity of pure water with the calcite surface restricts the chemo-mechanical effects and suggests that reactions between physiosorbed water and localized structural defects may be dominating the chemo-mechanical process in the studies where water weakening has been reported.

Calcite↗
DOE OSTI2017

Smart building management vs. intuitive human control—Lessons learnt from an office building in Hungary

We report that smart building management and control are adopted nowadays to achieve zero-net energy use in buildings. However, without considering the human dimension, technologies alone do not necessarily guarantee high performance in buildings. An office building was designed and built according to state-of-the-art design and energy management principles in 2008. Despite the expectations of high performance, the owner was facing high utility bills and low user comfort in the building located in Budapest, Hungary. The objective of the project was to evaluate the energy performance and comfort indices of the building, to identify the causes of malfunction and to elaborate a comprehensive energy concept. Firstly, current building conditions and operation parameters were evaluated. Our investigation found that the state-of-the-art building management system was in good conditions but it was operated by building operators and occupants who are not aware of the building management practice. The energy consumption patterns of the building were simulated with energy modelling software. The baseline model was calibrated to annual measured energy consumption, using actual occupant behaviour and presence, based on results of self-reported surveys, occupancy sensors and fan-coil usage data. Realistic occupant behaviour models can capture diversity of occupant behaviour and better represent the real energy use of the building. This way our findings and the effect of our proposed improvements could be more reliable. As part of our final comprehensive energy concept, we proposed intervention measures that would increase indoor thermal comfort and decrease energy consumption of the building. A parametric study was carried out to evaluate and quantify energy, comfort and return on investment of each measure. It was found that in the best case the building could save 23% of annual energy use. Lastly, future work includes the follow-up of: occupant reactions to intervention measures, the realized energy savings, the measurement of occupant satisfaction and behavioural changes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Development of a Time-Height Profile Assimilation Technique for Large-Eddy Simulation

Mesoscale-to-microscale coupling (MMC) aims to address the limited scope of traditional large-eddy simulations by driving the microscale flow with information concerning large-scale weather patterns provided by mesoscale models. We present a new offline MMC technique for horizontally homogeneous microscale flow conditions, in which internal forcing terms are computed based on mesoscale time–height profiles of mean-flow quantities. The advantage of such an approach is that it can be used to drive a microscale simulation with either mesoscale or observational data, and that it does not rely on specific terms in the mesoscale budget equations, which are typically not part of the default output of a mesoscale solver. The performance of the proposed profile assimilation technique is assessed based on the simulation of a typical diurnal cycle over the Scaled Wind Farm Technology site in west Texas. Results indicate that simple data assimilation techniques lead to unphysically high levels of shear and turbulence caused by the algorithm’s inability to cope with inaccuracies in the mesoscale time–height profiles. Modifying the algorithm to account for vertical coherence in the mesoscale source terms gives the microscale solver a greater ability to correct the provided mesoscale time–height profiles, leading to improved predictions of shear and turbulence statistics. The resulting turbulence statistics are in good agreement with meteorological tower observations and simulation results obtained with state-of-the-art coupling techniques using mesoscale budget components.

data assimilation↗
DOE OSTI2020

A priori analysis on deep learning of subgrid-scale parameterizations for Kraichnan turbulence

In the present study, we investigate different data-driven parameterizations for large eddy simulation of two-dimensional turbulence in the a priori settings. These models utilize resolved flow field variables on the coarser grid to estimate the subgrid-scale stresses. We use data-driven closure models based on localized learning that employs a multilayer feedforward artificial neural network with point-to-point mapping and neighboring stencil data mapping, and convolutional neural network fed by data snapshots of the whole domain. The performance of these data-driven closure models is measured through a probability density function and is compared with the dynamic Smagorinksy model (DSM). The quantitative performance is evaluated using the cross-correlation coefficient between the true and predicted stresses. We analyze different frameworks in terms of the amount of training data, selection of input and output features, their characteristics in modeling with accuracy, and training and deployment computational time. We also demonstrate computational gain that can be achieved using the intelligent eddy viscosity model that learns eddy viscosity computed by the DSM instead of subgrid-scale stresses. Here, we detail the hyperparameters optimization of these models using the grid search algorithm.

42 ENGINEERING↗
DOE OSTI2016

Results for the Aboveground Configuration of the Boiling Water Reactor Dry Cask Simulator

The thermal performance of commercial nuclear spent fuel dry storage casks is evaluated through detailed numerical analysis. These modeling efforts are completed by the vendor to demonstrate performance and regulatory compliance. The calculations are then independently verified by the Nuclear Regulatory Commission (NRC). Carefully measured data sets generated from testing of full-sized casks or smaller cask analogs are widely recognized as vital for validating these models. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask, in part by increasing the efficiency of internal conduction pathways, and also by increasing the internal convection through greater canister helium pressure. These same canistered cask systems rely on ventilation between the canister and the overpack to convect heat away from the canister to the environment for both above- and below-ground configurations. While several testing programs have been previously conducted, these earlier validation attempts did not capture the effects of elevated helium pressures or accurately portray the external convection of above-ground and below-ground canistered dry cask systems. The purpose of the current investigation was to produce data sets that can be used to test the validity of the assumptions associated with the calculations used to determine steady-state cladding temperatures in modern dry casks that utilize elevated helium pressure in the sealed canister in an above-ground configuration.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Status and future plans for C 3 R&D

C 3 is an opportunity to realize an e + e - collider for the study of the Higgs boson at √s = 250 GeV, with a well defined upgrade path to 550 GeV while staying on the same short facility footprint. C 3 is based on a fundamentally new approach to normal conducting linear accelerators that achieves both high gradient and high efficiency at relatively low cost. Given the advanced state of linear collider designs, the key system that requires technical maturation for C 3 is the main linac. This paper presents the staged approach towards a facility to demonstrate C 3 technology with both Direct (source and main linac) and Parallel (beam delivery, damping ring, ancillary component) R&D. The primary goal of the C 3 Demonstration R&D Plan is to reduce technical and cost risk by building and operating the key components of C 3 at an adequate scale. This R&D plan starts with the engineering design, and demonstration of one cryomodule and will culminate in the construction of a 3 cryomodule linac with pre-production prototypes. This R&D program would also demonstrate the linac rf fundamentals including achievable gradient and gradient stability over a full electron bunch train and breakdown rates. It will also investigate beam dynamics including energy spread, wakefields, and emittance growth. This work will be critical to confirm the suitability of the C 3 beam parameters for the physics reach and detector performance in preparation for a Conceptual Design Report (CDR), as well as for follow-on technology development and industrialization. The C 3 Demonstration R&D Plan will open up significant new scientific and technical opportunities based on development of high-gradient and high-efficiency accelerator technology. It will push this technology to operate both at the GeV scale and mature the technology to be reliable and provide high-brightness electron beams. The timeline for progressing with C 3 technology development will be governed by practical limitations on both the technical progress and resource availability. It consists of four stages: Stage 0) Ongoing fundamental R&D on structure prototypes, damping and vibrations. Stage 1) Advancing the engineering maturity of the design and developing start-to-end simulations including space-charge and wakefield effects. This stage will include testing of strucutres operating at cryogenic temperatures. Beam tests would be performed with high beam current to test full beam loading. Stage 2) Production and testing of the first cryomodule at cryogenic temperatures. This would provide sufficient experimental data to compile a CDR and it is anticipated for Stage 2 to last 3 years and to culminate with the transport of photo-electrons through the first cryomodule. Stage 3) Updates to the engineering design of the cryomodules, production of the second and third cryomodule and their installation. Lower charge and lower emittance beams will be used to investigate emittance growth. The successful full demonstration of the 3 cryomodules to deliver up to a 3 GeV beam and achieve the C 3 five gradient will allow a comprehensive and robust evaluation of the technical design of C 3 as well as mitigate technical, schedule, and cost risks required to proceed with a Technical Design Report (TDR).

radiation hardened magnets↗