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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and nanoporous materials, and (3) simple functional form which facilitates incorporation into a variety of simulation codes. Here, we review applications of Clayff to model bulk phases and interfaces not included in the original parameter set and recent modifications for modeling surface terminations such as hydroxylated nanoparticle edges. Overall, we conclude with a discussion of expectations for future developments.

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

APS Science 2020 (Vol. 2)

The U.S. Department of Energy's Advanced Photn Source (APS) is one of the world’s most productive x-ray light source facilities. Each year, the APS provides high-brightness x-ray beams to a diverse community of more than 5,000 researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. Researchers using the APS produce over 2,000 publications each year detailing impactful discoveries, and solve more vital biological protein structures than users of any other x-ray light source research facility. APS x-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. The APS occupies an 80-acre site on the Argonne campus, about 25 miles from downtown Chicago, Illinois. It shares a site with the Center for Nanoscale Materials and the Advanced Protein Characterization Facility.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

User-Centered Software Design in the All Hazards Analysis Application

To design good software, you must always keep the end user in mind. Some benefits of incorporating the user-centered design process include saving users time and effort and helping them to utilize all capabilites of an application. In my work on the All Hazards Analysis (AHA) application, I employed principles of user-centered design to make the application easier for new users to navigate. This poster describes user-centered software design in general and showcases some of my user-centered design work on the AHA application.

58 GEOSCIENCES↗
DOE OSTI2020

Grimsel Test Site - A Successful International Underground Research Laboratory for Many Decades - 20429

For more than 35 years, Nagra and its partners from around the world have been conducting underground research projects at the Grimsel Test Site (GTS, www.grimsel.com) to contribute to the development and confirmation of safe geological disposal concepts and for the characterization of suitable host rock formations. Over the years, the results of this internationally recognized research program have been, and continue to be, incorporated directly into exploration programs, modelling, safety, and engineering feasibility studies on options for deep geological repositories. Each project of the GTS program involves field-testing, laboratory studies, design and modelling tasks, and integrates all scientific and technical aspects. Each project phase is planned with a duration of three to five years to facilitate practical and administrative aspects and allow flexibility for updating the overall project plans with the latest findings. Scientific and engineering interaction among the different projects is ensured via an international steering committee meeting. Hosting an IAEA level C radiation- controlled zone, which allows use of radionuclides, including actinides such as thorium, uranium, neptunium, plutonium and americium, in in-situ experiments is one of the reasons why GTS also developed as a center of excellence for work with radioactive tracers under realistic in-situ boundary conditions. Last year, a new five-year program (2019 to 2023) started which includes projects with a planning horizon of decades. The new five-year program includes a new phase of in-situ experiments using radionuclides such as migration experiments in the Colloid Formation and Migration project (CFM), the Long-Term Diffusion experiment (LTD) and the newly established C-14 and I-129 Migration in cement project (CIM). The 'High Temperature effects on Bentonite' (HotBENT) project is starting in the current phase and is studying the effects of elevated temperatures (>175 deg. C) on bentonite materials. As a generic underground research laboratory (URL) it is expected that the GTS will provide in the coming years a platform for international collaboration, knowledge development and knowledge transfer for the next generation of scientists and engineers in the area of radioactive waste disposal and geosciences. A key role regarding knowledge transfer and training is provided by the well-established Grimsel Training Center (GTC), which (beside many URL related issues) also covers many general aspects of radioactive waste management. In this paper we provide an overview of the current program at the GTS, focusing on the experiments that study the migration of radionuclides through engineered barrier materials and the geosphere. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Localization of infrasonic sources via Bayesian back projection

SUMMARY A Bayesian framework is investigated for event-specific localization of infrasonic sources using back projection ray tracing. Direction-of-arrival information from array-based detection analysis is used to initialize a back projection ray path originating from the detecting array location and quantifying propagation characteristics from hypothetical source locations. The Fisher statistic, computed from the array’s beam coherence, is mapped into uncertainty in the launch angles of the ray path. Auxiliary parameters previously introduced for solving the Transport equation to compute geometric spreading along ray paths are used to map uncertainty in the ray launch angles into spatial and temporal uncertainties in the ray path. An atmospheric ensemble approach is applied to account for atmospheric uncertainty, and the relation between uncertainties in the atmospheric state and confidence in estimated localization are evaluated using several ensembles with specified variances. The method is evaluated using a synthetic event in the western United States constructed via forward propagation simulations as well as a single-station, multi-arrival detection from a surface explosion in the western United States. Localization results using this event-specific approach are more accurate and exhibit improved precision than existing Bayesian localization methods that leverage generalized, pre-computed propagation statistics.

58 GEOSCIENCES↗
DOE OSTI2024

Inferring the Focal Depths of Small Earthquakes in Southern California Using Physics-Based Waveform Features

Determining the depths of small crustal earthquakes is challenging in many regions of the world, because most seismic networks are too sparse to resolve trade-offs between depth and origin time with conventional arrival-time methods. Precise and accurate depth estimation is important, because it can help seismologists discriminate between earthquakes and explosions, which is relevant to monitoring nuclear test ban treaties and producing earthquake catalogs that are uncontaminated by mining blasts. Here, we examine the depth sensitivity of several physics-based waveform features for ~8000 earthquakes in southern California that have well-resolved depths from arrival-time inversion. We focus on small earthquakes (2 < M L < 4) recorded at local distances (<150 km), for which depth estimation is especially challenging. We find that differential magnitudes (M w /M L –M c ) are positively correlated with focal depth, implying that coda wave excitation decreases with focal depth. We analyze a simple proxy for relative frequency content, Φ≡log 10 (M 0 )+3log 10 (f c ), and find that source spectra are preferentially enriched in high frequencies, or “blue-shifted,” as focal depth increases. Here, we also find that two spectral amplitude ratios Rg 0.5–2 Hz/Sg 0.5–8 Hz and Pg/Sg at 3–8 Hz decrease as focal depth increases. Using multilinear regression with these features as predictor variables, we develop models that can explain 11%–59% of the variance in depths within 10 subregions and 25% of the depth variance across southern California as a whole. We suggest that incorporating these features into a machine learning workflow could help resolve focal depths in regions that are poorly instrumented and lack large databases of well-located events. Some of the waveform features we evaluate in this study have previously been used as source discriminants, and our results imply that their effectiveness in discrimination is partially because explosions generally occur at shallower depths than earthquakes.

58 GEOSCIENCES↗
DOE OSTI2023

The role of stress and fluid saturation on the acoustic response of fractured rock

Standard rock physics models are formulated to describe the behavior of porous sedimentary reservoirs, with clean sandstones being the archetypal system; however, many situations demand geophysical monitoring of rocks with significantly different structures, such as low porosity, fractured reservoirs. Conventional models also suggest that these “stiff” reservoirs can be challenging to monitor seismically due to small fluid substitution effects, but the presence of fractures leads to stress dependence which may be leveraged for remote monitoring purposes. Using samples from the Duperow Formation (dolostone) obtained from the Danielson test well in Kevin Dome, MT, we conducted ultrasonic and multi-scale structural (profilometry, synchrotron micro-tomography, pressure sensitive film) measurements on naturally fractured core in order to characterize the effects of fluid substitution and effective stress on the acoustic response of fractured reservoir rock with a focus in particular on the textural and seismic characteristics of natural fractures. We find that changes in effective stress can yield changes in velocity of up to 20% and changes in attenuation up to 200%. Measured fluid substitution effects are resolvable, but stress effects dominate. These measurements provide insight into the physical processes controlling acoustic response of fractured rocks in general and can also be used to inform monitoring efforts in fractured reservoirs.

58 GEOSCIENCES↗
DOE OSTI2025

A novel transformation of the ice sheet Stokes equations and some of its properties and applications

We introduce a novel transformation of the Stokes equations into a form closely resembling the shallow Blatter–Pattyn equations. The two forms differ by only a few additional terms, while their variational formulations differ only by a single term in each horizontal direction. Specifically, the variational formulation of the Blatter–Pattyn model drops the vertical velocity in the second invariant of the strain rate tensor. Here we make use of the new transformation in two ways. First, we consider incorporating the transformed equations into a code that can be very easily converted from a Stokes to a Blatter–Pattyn model, and vice versa, by switching these terms on or off. This may be generalized so that the Stokes model is switched on adaptively only where the Blatter–Pattyn model loses accuracy. Second, the key role played by the vertical velocity in the Blatter–Pattyn approximation motivates new approximations. Two examples are presented. These require a mesh that enables the discrete continuity equation to be invertible for the vertical velocity in terms of the horizontal velocity components. Examples of such meshes, such as the first-order P1–E0 mesh and the second-order P2–E1 mesh, are given in both 2D and 3D. However, the transformed Stokes model has the same type of gravity forcing as the Blatter–Pattyn model, determined by the ice surface slope, thereby forgoing some of the mesh generality of the traditional formulation of the Stokes model.

58 GEOSCIENCES↗
DOE OSTI2020

Analysis of Tempered Fractional Operators

Tempered fractional operators provide an improved predictive capability for modeling anomalous effects that cannot be captured by standard partial differential equations. These effects include subdiffusion and superdiffusion (i.e. the mean square displacement in a diffusion process is proportional to a fractional power of the time), that often occur in, e.g., geoscience and hydrology. We analyze tempered fractional operators within the nonlocal vector calculus framework in order to assimilate them to the rigorous mathematical structure developed for nonlocal models. First, we show they are special instances of generalized nonlocal operators by means of a proper choice of the nonlocal kernel. Then, we present a plan for showing tempered fractional operators are equivalent to truncated fractional operators. These truncated operators are useful because they are less computationally intensive than the tempered operators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Assessment of CMIP5 and CMIP6 AMIP Simulated Clouds and Surface Shortwave Radiation Using ARM Observations over Different Climate Regions

The simulations of clouds and surface radiation from 10 CMIP6 models and their CMIP5 predecessors are compared to the ARM ground-based observations over different climate regions. Compared to the ARM radar-lidar derived total cloud fractions (CFT) and cloud fraction vertical distributions over the six selected sites, both CMIP5 and CMIP6 significantly underestimated CFT and low-level CF over the Northern Hemispheric midlatitude sites (SGPC1 and ENAC1), although the biases are generally smaller in CMIP6. Over the tropical oceanic site (TWPC2), 5 out of 10 CMIP6 models better simulated low-level CF than their CMIP5 predecessors. CMIP6 simulations generally agreed well with the ARM observations in CFT and cloud fraction vertical distributions over the tropical continental (MAOM1) and coastal (TWPC3) sites but missed the transitions between dry and wet seasons, similar to CMIP5 simulations. The improvements in downwelling shortwave fluxes (SWdn) at the surface from the majority of CMIP6 compared to CMIP5 primarily resulted from the improved cloud fraction simulations, especially over the SGPC1, ENAC1, and TWPC3 sites. By contrast, both CMIP5 and CMIP6 models exhibited diverse performances of clouds and shortwave radiation over the Arctic site (NSAC1), where CMIP6 models produced more clouds than CMIP5 models, especially for the low-level clouds. The comparisons between observations and CMIP5 and CMIP6 simulations provide valuable quantitative assessments of the accuracy of mean states and variabilities in the model simulations and shed light on general directions to improve climate models in different regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Testing the reliability of interpretable neural networks in geoscience using the Madden–Julian oscillation

Abstract. We test the reliability of two neural network interpretation techniques, backward optimization and layerwise relevance propagation, within geoscientific applications by applying them to a commonly studied geophysical phenomenon, the Madden–Julian oscillation. The Madden–Julian oscillation is a multi-scale pattern within the tropical atmosphere that has been extensively studied over the past decades, which makes it an ideal test case to ensure the interpretability methods can recover the current state of knowledge regarding its spatial structure. The neural networks can, indeed, reproduce the current state of knowledge and can also provide new insights into the seasonality of the Madden–Julian oscillation and its relationships with atmospheric state variables. The neural network identifies the phase of the Madden–Julian oscillation twice as accurately as a linear regression approach, which means that nonlinearities used by the neural network are important to the structure of the Madden–Julian oscillation. Interpretations of the neural network show that it accurately captures the spatial structures of the Madden–Julian oscillation, suggest that the nonlinearities of the Madden–Julian oscillation are manifested through the uniqueness of each event, and offer physically meaningful insights into its relationship with atmospheric state variables. We also use the interpretations to identify the seasonality of the Madden–Julian oscillation and find that the conventionally defined extended seasons should be shifted later by 1 month. More generally, this study suggests that neural networks can be reliably interpreted for geoscientific applications and may thereby serve as a dependable method for testing geoscientific hypotheses.

58 GEOSCIENCES↗
DOE OSTI2020

Intensity measure adequacy assessment for nonlinear site response using Information Theory

Nonlinear site response modeling is a crucial aspect of Probabilistic Seismic Hazard Analysis. Site amplification models routinely rely on a rock intensity measure to characterize the strength of the bedrock motion. However, the adequacy of such intensity measures towards predicting amplifications across the oscillator period range has not been investigated in the literature. This paper analyzes the adequacy of rock intensity measures using state of the art criterion established in Performance-Based Earthquake Engineering and techniques from Information Theory. The efficiency and the sufficiency of several rock intensity measure are assessed. It was found that spectral accelerations at low periods usually are adequate for predicting amplifications across the period range. This supports the current practice of using Peak Ground Acceleration in Ground Motion Models. However, for extremely soft sites, which demonstrate nonlinear effects well into the period range, it is better practice to ensure that amplification and spectral acceleration share the same oscillator period. Lastly, for predicting the peak shear strain (an important parameter that controls nonlinearity of site response), Peak Ground Velocity is generally adequate, and this conclusion is in line with the definition of proxy shear strain.

42 ENGINEERING↗
DOE OSTI2021

Atom Probe Tomography Analysis of Mica

Laser-assisted atom probe tomography (APT) is a relatively new, powerful technique for sub-nanometric mineral and biomineral analysis. However, the laser-assisted APT analysis of highly anisotropic and chemically diverse minerals, such as phyllosilicates, may prove especially challenging due to the complex interaction between the crystal structure and the laser pulse upon applying a high electric field. Micas are a representative group of nonswelling clay minerals of relevance to a number of scientific and technological fields. In this study, a Mg-rich biotite was analyzed by APT to generate preliminary data on nonisotropic minerals and to investigate the effect of the crystallographic orientation on mica chemical composition and structure estimation. Here, the difference in results obtained for specimens extracted from the (001) and ( hk 0) mica surfaces indicate the importance of both experimental parameters and the crystallography. Anisotropy of mica has a strong influence on the physicochemical properties of the mineral during field evaporation and the interpretation of APT data. The promising results obtained in the present study open the way to future innovative APT applications on mica and clay minerals and contribute to the general discussion on the challenges for the analysis of geomaterials by atom probe tomography.

3D reconstructions↗
DOE OSTI2021

Stratigraphically Controlled Stress Variations at the Hydraulic Fracture Test Site-1 in the Midland Basin, TX

We investigated the relationship between stratigraphy, stress, and microseismicity at the Hydraulic Fracture Test Site-1. The site comprises two sets of horizontal wells in the Wolfcamp shale and a deviated well drilled after hydraulic fracturing. Regional stresses indicate normal/strike-slip faulting with E-W compression. Stress measurements in vertical and horizontal wells show that the minimum principal stress varies with depth. Strata with high clay and organic content show high values of the least compressive stress, consistent with the theory of viscous stress relaxation. By integrating data from core, logs, and the hydraulic fracturing stages, we constructed a stress profile for the Wolfcamp sequence, which predicts how much pressure is required for hydraulic fracture growth. We applied the results to fracture orientation data from image logs to determine the population of pre-existing faults that are expected to slip during stimulation. We also determined microseismic focal plane mechanisms and found slip on steeply dipping planes striking NW, consistent with the orientations of potentially active faults predicted by the stress model. This case study represents a general approach for integrating stress measurements and rock properties to predict hydraulic fracture growth and the characteristics of injection-induced microseismicity.

microseismicity↗
DOE OSTI2022

Making Invisible Visible: Data-Driven Seismic Inversion With Spatio-Temporally Constrained Data Augmentation

Deep learning and data-driven approaches have shown great potential in scientific domains. The promise of data-driven techniques relies on the availability of a large volume of high-quality training datasets. Due to the high cost of obtaining data through expensive physical experiments, instruments, and simulations, data augmentation techniques for scientific applications have emerged as a new direction for obtaining scientific data recently. However, existing data augmentation techniques originating from computer vision yield physically unacceptable data samples that are not helpful for the domain problems that we are interested in. In this article, we develop new data augmentation techniques based on convolutional neural networks. Specifically, our generative models leverage different physics knowledge (such as governing equations, observable perception, and physics phenomena) to improve the quality of the synthetic data. To validate the effectiveness of our data augmentation techniques, we apply them to solve a subsurface seismic full-waveform inversion using simulated CO 2 leakage data. Our interest is to invert for subsurface velocity models associated with very small CO 2 leakage. We validate the performance of our methods using comprehensive numerical tests. Here via comparison and analysis, we show that data-driven seismic imaging can be significantly enhanced by using our data augmentation techniques. Particularly, the imaging quality has been improved by 15% in test scenarios of general-sized leakage and 17% in small-sized leakage when using an augmented training set obtained with our techniques.

58 GEOSCIENCES↗