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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Shifting groundwater fluxes in bedrock fractures: Evidence from stream water radon and water isotopes

Geologic features (e.g., fractures and alluvial fans) can play an important role in the locations and volumes of groundwater discharge and degree of groundwater-surface water (GW-SW) interactions. However, the role of these features in controlling GW-SW dynamics and streamflow generation processes are not well constrained. GW-SW interactions and streamflow generation processes are further complicated by variability in precipitation inputs from summer and fall monsoon rains, as well as declines in snowpack and changing melt dynamics driven by warming temperatures. Using high spatial and temporal resolution radon and water stable isotope sampling and a 1D groundwater flux model, we evaluated how groundwater contributions and GW-SW interactions varied along a stream reach impacted by fractures (fractured-zone) and below the fractured hillslope (non-fractured zone) in Coal Creek, a Colorado River headwater stream affected by summer monsoons. During early summer, groundwater contributions from the fractured zone dominated, but declined throughout the summer. Groundwater contributions from the non-fractured zone were constant throughout the summer and became proportionally more important later in the summer. We hypothesize that groundwater in the non-fractured zone is dominantly sourced from a high-storage alluvial fan at the base of a tributary that is connected to Coal Creek throughout the summer and provides consistent groundwater influx. Water isotope data revealed that Coal Creek responds quickly to incoming precipitation early in the summer, and summer precipitation becomes more important for streamflow generation later in the summer. We quantified the change in catchment dynamic storage and found it negatively related to stream water isotope values, and positively related to modeled groundwater discharge and the ratio of fractured zone to non-fractured zone groundwater. Importantly, we interpret these relationships as declining hydrologic connectivity throughout the summer leading to late summer streamflow supported predominantly by shallow flow paths, with variable response to drying from geologic features based on their storage. As groundwater becomes more important for sustaining summer flows, quantifying local geologic controls on groundwater inputs and their response to variable moisture conditions may become critical for accurate predictions of streamflow.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An Efficient B-Spline Lagrangian/Eulerian Method for Compressible Flow, Shock Waves, and Fracturing Solids

This study presents a new method for modeling the interaction between compressible flow, shock waves, and deformable structures, emphasizing destructive dynamics. Extending advances in time-splitting compressible flow and the Material Point Methods (MPM), we develop a hybrid Eulerian and Lagrangian/Eulerian scheme for monolithic flow-structure interactions. We adopt the second-order WENO scheme to advance the continuity equation. To stably resolve deforming boundaries with sub-cell particles, we propose a blending treatment of reflective and passable boundary conditions inspired by the theory of porous media. The strongly coupled velocity-pressure system is discretized with a new mixed-order finite element formulation employing B-spline shape functions. Shock wave propagation, temperature/density-induced buoyancy effects, and topology changes in solids are unitedly captured.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Investigation of acoustic waves under subsurface conditions to improve the predictions of rock mechanical properties and natural fracture characteristics

Mechanical properties and natural fracture characteristics are critical to investigate for subsurface engineering applications, including carbon storage, well drilling, and stimulation, as they govern rock stability, fluid flow, and mechanical behavior under stress. This dissertation integrates experimental and machine learning approaches to enhance the prediction and understanding of these properties by analyzing acoustic wave behavior under varied subsurface conditions. First, the influence of temperature, pore pressure, and supercritical CO2 (scCO2) saturation on poroelastic properties is examined using Gray Berea sandstone samples. The results show that temperature and pore pressure significantly affect the bulk modulus and Biot’s coefficient, while scCO2 saturation impacts rock compressibility, informing strategies for effective geological carbon storage. The study extends this understanding by experimentally evaluating the impact of reservoir depletion on the dynamic mechanical properties of the emerging Caney shale in South Oklahoma with the employment of unsupervised machine learning to predict static mechanical properties across the Caney shale. Integrating petrophysical data and chemostratigraphy, the workflow—featuring K-means clustering, principal component analysis (PCA), and inverse distance weighting (IDW)—improves stratigraphic characterization and the estimation of static-to-dynamic modulus ratios, which is vital for optimizing drilling and stimulation strategies. Finally, the work explores how natural fracture characteristics in shale influence acoustic waveforms and shear wave splitting (SWS) analysis. Experimental data on fractured samples under different stress and temperature conditions, combined with machine learning models such as K-nearest neighbors (KNN) and extreme gradient boosting (XGBoost), reveal key fracture properties impacting SWS and wave propagation. Together, these studies provide a comprehensive framework for linking acoustic wave behavior with rock properties, advancing the methods for monitoring and predicting geomechanical changes. The insights offered valuable implications for safer, more efficient CO2 injection, hydrocarbon extraction, and subsurface management.

Elkholy, Sherif↗
DOE OSTI2021

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mineral reaction kinetics constrain the length scale of rock matrix diffusion

Mass transport by aqueous fluids is a dynamic process in shallow crustal systems, redistributing nutrients as well as contaminants. Rock matrix diffusion into fractures (void space) within crystalline rock has been postulated to play an important role in the transient storage of solutes. The reacted volume of host rock involved, however, will be controlled by fluid-rock reactions. Here we present the results of a study which focusses on defining the length scale over which rock matrix diffusion operates within crystalline rock over timescales that are relevant to safety assessment of radioactive and other long-lived wastes. Through detailed chemical and structural analysis of natural specimens sampled at depth from an active system (Toki Granite, Japan), we show that, contrary to commonly proposed models, the length scale of rock matrix diffusion may be extremely small, on the order of centimetres, even over timescales of millions of years. This implies that in many cases the importance of rock matrix diffusion will be minimal. Additional analyses of a contrasting crystalline rock system (Carnmenellis Granite, UK) corroborate these results.

58 GEOSCIENCES↗
DOE OSTI2020

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

Studies using molecular dynamics (MD) have long struggled to simulate the failure modes of materials, predicting unrealistically high ductility and failing to capture brittle fracture. The primary cause of this shortcoming is an inadequate description of bond breaking. While reactive force fields such as ReaxFF show improvements compared to traditional force fields, the charge models used yield unphysical partial charges, especially during dissociation of ionic bonds. This flaw may be remedied by using the atom-condensed Kohn–Sham density functional theory (DFT) approximated to a second order (ACKS2) charge model for determining partial charges. In this work, we present a new ACKS2-enabled Reax force field for fracture simulations of lithium oxide systems, which was obtained by training against an extensive set of DFT, multireference configuration interaction (MRCI), and MRCI+Q reference data using genetic optimization techniques. This new force field significantly improves the bond breaking behavior, but still cannot fully capture the brittle fracture in MD simulations, suggesting more research is needed to improve simulation of brittle fracture.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Fracture Tests of Etched Components Using a Focused Ion Beam Machine

Many optical MEMS device designs involve large arrays of thin (0.5 to 1 micron components subjected to high stresses due to cyclic loading. These devices are fabricated from a variety of materials, and the properties strongly depend on size and processing. Our objective is to develop standard and convenient test methods that can be used to measure the properties of large numbers of witness samples, for every device we build. In this work we explore a variety of fracture test configurations for 0.5 micron thick silicon nitride membranes machined using the Reactive Ion Etching (RIE) process. Testing was completed using an FEI 620 dual focused ion beam milling machine. Static loads were applied using a probe. and dynamic loads were applied through a piezo-electric stack mounted at the base of the probe. Results from the tests are presented and compared, and application for predicting fracture probability of large arrays of devices are considered.

Kuhn, Jonathan, L.↗
DOE OSTI2021

Lithium Deposition-Induced Fracture of Carbon Nanotubes and Its Implication to Solid-State Batteries

The increasing demand for safe and dense energy storage has shifted research focus from liquid electrolyte-based Li-ion batteries toward solid-state batteries (SSBs). However, the application of SSBs is impeded by uncontrollable Li dendrite growth and short circuiting, the mechanism of which remains elusive. Herein, we conceptualize a scheme to visualize Li deposition in the confined space inside carbon nanotubes (CNTs) to mimic Li deposition dynamics inside solid electrolyte (SE) cracks, where the high-strength CNT walls mimic the mechanically strong SEs. We observed that the deposited Li propagates as a creeping solid in the CNTs, presenting an effective pathway for stress relaxation. When the stress-relaxation pathway is blocked, the Li deposition-induced stress reaches the gigapascal level and causes CNT fracture. Mechanics analysis suggests that interfacial lithiophilicity critically governs Li deposition dynamics and stress relaxation. Furthermore, our study offers critical strategies for suppressing Li dendritic growth and constructing high-energy-density, electrochemically and mechanically robust SSBs.

25 ENERGY STORAGE↗
DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗
DOE OSTI2021

Demonstration of CFD to support the coupled analysis of a reactor pressure vessel subjected to pressurized thermal shock

The structural components that comprise nuclear reactors and their supporting structures are subjected to harsh operating environments that can challenge their integrity, especially after exposure for extended duration or under accident condition. As one of the most significant components of a reactor, the Reactor Pressure Vessel (RPV) is exposed to an aggressive environment during the operation time (e.g. more than 40 years). Aging degradation mechanisms (e.g. thermo-fatigue) could grow initial defects up to a critical size, increasing the susceptibility to failure in the RPV. The conventional methods are mostly based on simple crack and structure geometries. Very limited studies consider the real conditions of the RPV subjected to a thermal shock due to a Loss of Coolant Accident (LOCA). During a LOCA event, the most severe conditions take place when the emergency core cooling (ECC) water is injected inside the cold legs filled initially with hotter water and/or steam. The rapid cooling of the down-comer and the internal RPV surface followed probably by re-pressurization of the RPV causes large temperature gradients and variation of pressure which induces thermal-mechanical stresses. In order to develop the model for integrity assessment of a reactor pressure vessel (RPV) subjected to pressurized thermal shock (PTS), a multi-physics simulation, which includes the thermo-hydraulic, thermo-mechanical and fracture mechanics analyses is necessary. The prediction of the temperature field is achieved by using computational fluid dynamics (CFD) simulation. In this report, a demonstration CFD standalone simulation is performed to support coupled analysis for Reactor Pressure Vessel (RPV) subjected to Pressurized Thermal Shock (PTS). The study use a simplified computational domain to represents a real RPV. The purpose of the study is to demonstrate the transient temperature response of RPV to ECC injection. The CFD model is built in a robust and efficient way for further coupled calculation. The next steps of this work, including the coupled thermal and tensor mechanics capabilities using Cardinal are expected to be complete by the end of FY21 for the demo problem. After this, into FY22, the capability will be demonstrated for a realistic RPV.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Effects of Extended Aqueous Processing on Structure, Chemistry, and Performance of Polycrystalline LiNi x Mn y Co z O 2 Cathode Powders

The prospect of aqueous processing of LiNi x Mn y Co z O 2 (NMC) cathodes has significant appeal to battery manufacturers for the reduction in materials cost, toxicological risk, and environmental impact compared to conventional N -methyl-2-pyrrolidone (NMP)-based processing. However, the effects of aqueous processing of NMC powders at industrial timescales are not well studied, with prior studies mostly focusing on relatively brief water washing processes. Here, we investigate the bulk and surface impacts of extended aqueous processing of polycrystalline NMC powders with different compositions. We demonstrate that at timescales of several hours, polycrystalline NMC is susceptible to intergranular fracture, with the severity of fracture scaling with the NMC nickel content. While bulk crystallinity and composition are unchanged, surface sensitive techniques such as X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) indicate that the exposure of water leads to a level of delithiation, nickel reduction, and reconstruction from the layered to rock-salt structure at the surface of individual grains. Dynamic single NMC microparticle compression testing suggests that the resulting mechanical stresses weaken the integrity of the polycrystalline particle and increases susceptibility of intergranular fracture. The initially degraded surfaces along with the increased surface area lead to faster capacity fade and impedance growth during electrochemical cycling. From this work, it is demonstrated that NMC powders require surface or grain boundary modifications to make industrial-scale aqueous cathode processing viable, especially for next-generation nickel-rich NMC chemistries.

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

In Situ Machine Learning for Intelligent Data Capture on Exascale Platforms. Final Report

In many dynamic systems, interesting events occur locally in time and space. Examples of such systems include ignition events in combustion simulations, material fractures in mechanics simulations, and extreme weather events in climate simulations. Due to memory constraints and data I/O costs, current simulation workflows save data at regularly spaced time-steps, at a fixed rate determined before the start of the simulation. Often this mode of operation results in missed events of interest, necessitating a simulation restart from before an event occurred with more frequent data saves. This data saving workflow is grossly inefficient and is already a bottleneck in the computing process. We propose to develop machine learning algorithms that can detect when interesting dynamical events are occurring, triggering data saves. These machine learning algorithms will perform in situ anomaly detection to flag regions with different dynamical properties than those previously recorded. The adaptive data saves would be local in time and space to match the event of interest, thereby enabling a much more efficient workflow that will reduce data I/O costs and data storage memory requirements. The algorithms will be tested on two applications: auto-ignition simulations and climate simulations. A critical component of this project will be developing machine learning algorithms that can be deployed efficiently in situ on HPC platforms with out-of-the-box functionality. The development of in situ machine learning methods to detect anomalous events would enable a more efficient and effective workflow, in which all the relevant data are saved in a single simulation run, without re-starts or scientist intervention.

42 ENGINEERING↗
NASA NTRS2019

Evaluation of LS-DYNA MAT162 for Modeling Composite Fastener Joints for High Rates of Loading

In the present work, the behavior of composite-fastener joints in bearing failure at dynamic stroke rates of 500 in/s, 300 in/s and 100 in/s has been evaluated through progressive damage analysis (PDA) material model in LS-DYNA, namely MAT162. Two joint types: titanium pin and Hi-Lok® fastener were analyzed to identify the differences between without and with preload conditions. A meso-level approach where each lamina was modeled separately was employed and a contact definition based on fracture toughness data was defined to represent composite delamination behavior. Test fixture had been modeled in a detailed manner to account for the dynamic effects and the simulation results were validated against experimental data. Preliminary test-analysis correlation indicated that MAT162 predicted results conservatively when compared to tests. Debris accumulation were observed to greatly affect the test results which were not considered in the current modelling strategies.

Kona, A.↗
DOE OSTI2020

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Abstract Micromechanical modeling of geomaterials is challenging because of the complex geometry of discontinuities and potentially large number of deformable material bodies that contact each other dynamically. In this study, we have developed a numerical approach for micromechanical analysis of deformable geomaterials with dynamic contacts. In our approach, we detect contacts among multiple blocks with arbitrary shapes, enforce different contact constraints for three different contact states of separated, bonded, and sliding, and iterate within each time step to ensure convergence of contact states. With these features, we are able to simulate the dynamic contact evolution at the microscale for realistic geomaterials having arbitrary shapes of grains and interfaces. We demonstrate the capability with several examples, including a rough fracture with different geometric surface asperity characteristics, settling of clay aggregates, compaction of a loosely packed sand, and failure of an intact marble sample. With our model, we are able to accurately analyze (1) large displacements and/or deformation, (2) the process of high stress accumulated at contact areas, (3) the failure of a mineral cemented rock samples under high stress, and (4) post-failure fragmentation. The analysis highlights the importance of accurately capturing (1) the sequential evolution of geomaterials responding to stress as motion, deformation, and high stress; (2) large geometric features outside the norms (such as large asperities and sharp corners) as such features can dominate the micromechanical behavior; and (3) different mechanical behavior between loosely packed and tightly packed granular systems.

58 GEOSCIENCES↗
NASA NTRS1989

The delineation and interpretation of the earth's gravity field

In an attempt to understand the mechanical interaction of a growing lithosphere containing fracture zones with small and large scale mantle convection, which gives rise to geoid anomalies in oceanic regions, a series of fluid dynamical experiments is in progress to investigate: (1) the influence of lithosphere structure, fluid depth and viscosity field on the onset, scale, and evolution of sublithospheric convection; (2) the role of this convection in determining the rate of growth of lithosphere, especially in light of the flattening of the lithosphere bathymetry and heat flow at late times; and (3) combining the results of both numerical and laboratory experiments to decide the dominate factors in producing geoid anomalies in oceanic regions through the thermo-mechanical interaction of the lithosphere and subjacent mantle. The clear existence of small scale convection associated with a downward propagating solidification front (i.e., the lithosphere) and a larger scale flow associated with a discontinuous upward heat flux (i.e., a fracture zone) has been shown. The flows exist simultaneously and each may have a significant role in deciding the thermal evolution of the lithosphere and in understanding the relation of shallow mantle convection to deep mantle convection. This overall process is reflected in the geoid, gravity, and topographic anomalies in the north-central Pacific. These highly correlated fields of intermediate wavelength (approx. 200 to 2000 km) show isostatic compensation by a thin lithosphere for shorter (less than or equal to approx. 500 km), but not the longer, wavelengths. The ultimate, dynamic origin of this class of anomalies is being investigated.

Marsh, Bruce D.↗
NASA NTRS2003

Lifetime Predictions of a Titanium Silicate Glass with Machined Flaws

A dynamic fatigue study was performed on a Titanium Silicate glass to assess its susceptibility to delayed failure and to compare the results with those of a previous study. Fracture mechanics techniques were used to analyze the results for the purpose of making lifetime predictions. The material strength and lifetime was seen to increase due to the removal of residual stress through grinding and polishing. Influence on time-to-failure is addressed for the case with and without residual stress present. Titanium silicate glass otherwise known as ultra-low expansion (ULE)* glass is a candidate for use in applications requiring low thermal expansion characteristics such as telescope mirrors. The Hubble Space Telescope s primary mirror was manufactured from ULE glass. ULE contains 7.5% titanium dioxide which in combination with silica results in a homogenous glass with a linear expansion coefficient near zero. delayed failure . This previous study was based on a 230/270 grit surface. The grinding and polishing process reduces the surface flaw size and subsurface damage, and relieves residual stress by removing the material with successively smaller grinding media. This results in an increase in strength of the optic during the grinding and polishing sequence. Thus, a second study was undertaken using samples with a surface finish typically achieved for mirror elements, to observe the effects of surface finishing on the time-to-failure predictions. An allowable stress can be calculated for this material based upon modulus of rupture data; however, this does not take into account the problem of delayed failure, most likely due to stress corrosion, which can significantly shorten lifetime. Fortunately, a theory based on fracture mechanics has been developed enabling lifetime predictions to be made for brittle materials susceptible to delayed failure. Knowledge of the factors governing the rate of subcritical flaw growth in a given environment enables the development of relations between lifetime, applied stress and failure probability for the material under study. Dynamic fatigue is one method of obtaining the necessary information to develop these relationships. In this study, the dynamic fatigue method was used to construct a time-to-failure diagram for polished ULE glass.

Tucker, Dennis S.↗
DOE OSTI2022

Water Weakening of Calcium Oxide

Chemomechanical processes such as water weakening can control the permeability and deformation of rocks and manmade materials. Here, atomistic modeling and nanomechanical experiments were used to identify molecular origins of chemomechanical effects in calcium oxide (CaO) and its effect on observed elastic, plastic, and brittle deformation. Classical molecular dynamics simulations with the bond order-based reactive force-field ReaxFF were used to assess brittle fracture. In the presence of water, CaO fractured earlier and more often during quasi-static loading, with a calculated reduction in fracture toughness of ~80% associated with changes in the stress distribution around the crack tip. Experimentally, elastic and plastic deformation of CaO surfaces exposed to water was assessed experimentally using in situ liquid nanoindentation. Nanoindentation showed that following exposure to water, the contact hardness decreased by 1–2 orders of magnitude and decreased the modulus by 2–3 orders of magnitude due to surface hydroxylation. Furthermore, the strong chemomechanical effects on the mechanical processes in CaO suggests that minerals with similar structures may exhibit comparable effects, influencing the stability of cements and geomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Constraining Bedrock Groundwater Residence Times in a Mountain System With Environmental Tracer Observations and Bayesian Uncertainty Quantification

Groundwater residence time distributions provide fundamental insights on the hydrological processes within watersheds. Yet, observations that can constrain groundwater residence times over broad timescales remain scarce in mountain catchment studies. We use environmental tracers (CFC-12, SF 6 , 3 H, and 4 He) to investigate groundwater residence times along a hillslope in the East River Watershed, Colorado, USA. We develop a Bayesian inference framework that applies a Markov-chain Monte Carlo (MCMC) approach to estimate noble gas recharge temperature, elevation, and excess-air parameters and the resulting environmental tracer concentrations. MCMC is then used to propagate the environmental tracer uncertainties to estimates of groundwater mean residence times inferred with lumped parameter models. All samples contain 3 H, CFC-12, and SF 6 in addition to terrigenic 4 He, suggesting a mixture of water characterized by modern and premodern residence times. 4He exponential mean residence times range from hundreds of years at the upslope well to thousands of years at the toe-slope well assuming average crustal production rates. We find that binary mixing residence time distributions with separate young and old mixing fractions are needed to predict the 4 He, CFC-12, SF 6 , and 3 H observations, supporting the importance of flow path mixing in this bedrock system. Our findings that the fractured bedrock hosts groundwater with a mixture of residence times ranging from decades to millennia suggest variable recharge dynamics and flow path mixing along the hillslope and highlight the importance of characterizing groundwater systems with observations that are sensitive to transport over a broad range of residence times.

54 ENVIRONMENTAL SCIENCES↗