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DOE OSTI2025

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

An adaptive technique to maximize lossless image data compression of satellite images

Data compression will pay an increasingly important role in the storage and transmission of image data within NASA science programs as the Earth Observing System comes into operation. It is important that the science data be preserved at the fidelity the instrument and the satellite communication systems were designed to produce. Lossless compression must therefore be applied, at least, to archive the processed instrument data. In this paper, we present an analysis of the performance of lossless compression techniques and develop an adaptive approach which applied image remapping, feature-based image segmentation to determine regions of similar entropy and high-order arithmetic coding to obtain significant improvements over the use of conventional compression techniques alone. Image remapping is used to transform the original image into a lower entropy state. Several techniques were tested on satellite images including differential pulse code modulation, bi-linear interpolation, and block-based linear predictive coding. The results of these experiments are discussed and trade-offs between computation requirements and entropy reductions are used to identify the optimum approach for a variety of satellite images. Further entropy reduction can be achieved by segmenting the image based on local entropy properties then applying a coding technique which maximizes compression for the region. Experimental results are presented showing the effect of different coding techniques for regions of different entropy. A rule-base is developed through which the technique giving the best compression is selected. The paper concludes that maximum compression can be achieved cost effectively and at acceptable performance rates with a combination of techniques which are selected based on image contextual information.

Stewart, Robert J.↗

NASA NTRS1997

An Approach to Building a Traceability Tool for Software Development

It is difficult in a large, complex computer program to ensure that it meets the specified requirements. As the program evolves over time, a11 program constraints originally elicited during the requirements phase must be maintained. In addition, during the life cycle of the program, requirements typically change and the program must consistently reflect those changes. Imagine the following scenario. Company X wants to develop a system to automate its assembly line. With such a large system, there are many different stakeholders, e.g., managers, experts such as industrial and mechanical engineers, and end-users. Requirements would be elicited from all of the stake holders involved in the system with each stakeholder contributing their point of view to the requirements. For example, some of the requirements provided by an industrial engineer may concern the movement of parts through the assembly line. A point of view provided by the electrical engineer may be reflected in constraints concerning maximum power usage. End-users may be concerned with comfort and safety issues, whereas managers are concerned with the efficiency of the operation. With so many points of view affecting the requirements, it is difficult to manage them, communicate information to relevant stakeholders. and it is likely that conflicts in the requirements will arise. In the coding process, the implementors will make additional assumptions and interpretations on the design and the requirements of the system. During any stage of development, stakeholders may request that a requirement be added or changed. In such a dynamic environment, it is difficult to guarantee that the system will preserve the current set of requirements. Tracing, the mapping between objects in the artifacts of the system being developed, addresses this issue. Artifacts encompass documents such as the system definition, interview transcripts, memoranda, the software requirements specification, user's manuals, the functional specifications, design reports, and system code. Tracing helps 1) validate system features against, the requirement specification, 2) identify error sources and, most importantly, 3) manage change. With so many people involved in the development of the system, it becomes necessary to identify the reasons behind the design requirements or the implementation decisions. This paper is concerned with an approach that maps documents to constraints that capture properties of and relationships between the objects being modeled by the program. Section 2 provides the reader with a background on traceability tools. Section 3 gives a brief description of the context monitoring system on which the approach suggested in this paper is based. Section 4 presents an overview of our approach to providing traceability. The last section presents our future direction of research.

Delgado, Nelly↗

NASA NTRS2010

JMISR INteractive eXplorer

MISR (Multi-angle Imaging SpectroRadiometer) INteractive eXplorer (MINX) is an interactive visualization program that allows a user to digitize smoke, dust, or volcanic plumes in MISR multiangle images, and automatically retrieve height and wind profiles associated with those plumes. This innovation can perform 9-camera animations of MISR level-1 radiance images to study the 3D relationships of clouds and plumes. MINX also enables archiving MISR aerosol properties and Moderate Resolution Imaging Spectroradiometer (MODIS) fire radiative power along with the heights and winds. It can correct geometric misregistration between cameras by correlating off-nadir camera scenes with corresponding nadir scenes and then warping the images to minimize the misregistration offsets. Plots of BRF (bidirectional reflectance factor) vs. camera angle for points clicked in an image can be displayed. Users get rapid access to map views of MISR path and orbit locations and overflight dates, and past or future orbits can be identified that pass over a specified location at a specified time. Single-camera, level-1 radiance data at 1,100- or 275- meter resolution can be quickly displayed in color using a browse option. This software determines the heights and motion vectors of features above the terrain with greater precision and coverage than previous methods, based on an algorithm that takes wind direction into consideration. Human interpreters can precisely identify plumes and their extent, and wind direction. Overposting of MODIS thermal anomaly data aids in the identification of smoke plumes. The software has been used to preserve graphical and textural versions of the digitized data in a Web-based database.

Nelson, David L.↗

DOE OSTI2020

An energy-conserving and asymptotic-preserving charged-particle orbit implicit time integrator for arbitrary electromagnetic fields

Here we present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit motion in the small time-step limit, but also recovers all the first-order guiding center drifts as well as the correct gyroradius when stepping over the gyration time-scale. In contrast to previous efforts in this direction, the new scheme also features exact energy conservation. In the derivation of the scheme, we find that a new numerical time-scale is introduced. This scale is analyzed and the resulting restrictions on time-step are derived. Based on this analysis, we develop an adaptive time-stepping strategy the respects these constraints while stepping over the gyration scale when physically justified. It is shown through numerical tests on single-particle motion that the scheme's energy conservation property results in tremendous improvements in accuracy, and that the scheme is able to transition smoothly between magnetized and unmagnetized regimes as a result of the adaptive time-stepping.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Nanoscale Electronic Transparency of Wafer-Scale Hexagonal Boron Nitride

We report monolayer hexagonal boron nitride (hBN) has attracted interest as an ultrathin tunnel barrier or environmental protection layer. Recently, wafer-scale hBN growth on Cu(111) was developed for semiconductor chip applications. For basic research and technology, understanding how hBN perturbs underlying electronically active layers is critical. Encouragingly, hBN/Cu(111) has been shown to preserve the Cu(111) surface state (SS), but it was unknown how tunneling into this SS through hBN varies spatially. Here, we demonstrate that the Cu(111) SS under wafer-scale hBN is homogeneous in energy and spectral weight over nanometer length scales and across atomic terraces. In contrast, a new spectral feature-not seen on bare Cu(111)-varies with atomic registry and shares the spatial periodicity of the hBN/Cu(111) moiré. This work demonstrates that, for some 2D electron systems, an hBN overlayer can act as a protective yet remarkably transparent window on fragile low-energy electronic structure below.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Effects of temperature and dose rate on ion-irradiated γ-LiAlO 2 pellets

Defect accumulation and microstructural evolution during ion irradiation at elevated temperatures are governed by competing processes of defect production, driven by the dose rate, and defect recovery, controlled by diffusion, interaction, and annihilation. Here, this study investigates the effects of irradiation temperature and the dose rate on microstructural evolution, deuterium retention, and lithium volatilization in γ-LiAlO 2 pellets subjected to sequential He + and D + ion irradiation. Experiments were performed to a total fluence of 3 × 10 17 (He + + D + )/cm 2 at 623, 673, 723, and 773 K with an average He + dose rate of 7.7 × 10 −4 dpa/s, and to 2 × 10 17 (He + + D + )/cm 2 at 773 K with dose rates of 6.8 × 10 −5 , 2.9 × 10 −4 , and 7.3 × 10 −4 dpa/s. At 623 K, the microstructure was dominated by cavities and fractures with no observable precipitate formation, while small precipitates emerged at 673 K. Increasing the irradiation temperature to 723–773 K promoted the formation of larger, faceted LiAl 5 O 8 precipitates, and surface amorphization, accompanied by pronounced lithium depletion and H–D isotopic exchange. At 773 K, medium and high dose rates produced an amorphized surface layer over a crystalline subsurface containing LiAl 5 O 8 precipitates and blisters at the crystalline–amorphous interface, whereas low-dose-rate irradiation preserved surface crystallinity with cavities distributed in the matrix, around precipitates, and along grain boundaries. Precipitate morphology was anisotropic with limited size dependence on the dose rate. These results elucidate the coupled effects of temperature and the dose rate and demonstrate that sequential He + and D 2 + irradiation at 773 K reproduces key microstructural features and H isotope behavior observed in neutron-irradiated γ-LiAlO 2 at 573 K.

dose rate effects↗

NASA NTRS2002

The Delta x B = 0 Constraint Versus Minimization of Numerical Errors in MHD Simulations

The MHD equations are a system of non-strictly hyperbolic conservation laws. The non-convexity of the inviscid flux vector resulted in corresponding Jacobian matrices with undesirable properties. It has previously been shown by Powell et al. (1995) that an 'almost' equivalent MHD system in non-conservative form can be derived. This non-conservative system has a better conditioned eigensystem. Aside from Powell et al., the MHD equations can be derived from basic principles in either conservative or non-conservative form. The Delta x B = 0 constraint of the MHD equations is only an initial condition constraint, it is very different from the incompressible Navier-Stokes equations in which the divergence condition is needed to close the system (i.e., to have the same number of equations and the same number of unknown). In the MHD formulations, if Delta x B = 0 initially, all one needs is to construct appropriate numerical schemes that preserve this constraint at later time evolutions. In other words, one does not need the Delta x B condition to close the MHD system. We formulate our new scheme together with the Cargo & Gallice (1997) form of the MHD approximate Riemann solver in curvilinear grids for both versions of the MHD equations. A novel feature of our new method is that the well-conditioned eigen-decomposition of the non-conservative MHD equations is used to solve the conservative equations. This new feature of the method provides well-conditioned eigenvectors for the conservative formulation, so that correct wave speeds for discontinuities are assured. The justification for using the non-conservative eigen-decomposition to solve the conservative equations is that our scheme has a better control of the numerical error associated with the divergence of the magnetic condition. Consequently, computing both forms of the equations with the same eigen-decomposition is almost equivalent. It will be shown that this approach, using the non-conservative eigensystem when solving the conservative equations, also works well in the context of standard shock-capturing schemes.

Yee, H. C.↗

DOE OSTI2024

Enhancing Regional Seismic Velocity Models With Higher‐Resolution Local Results Using Sparse Dictionary Learning

Abstract We use sparse dictionary learning to develop transformations between seismic velocity models of different resolution and spatial extent. Starting with data in the common region of both models, the method can enhance a regional lower‐resolution model to match the style and resolution of local higher‐resolution results while preserving its regional coverage. The method is demonstrated by applying it to two‐dimensional V S and three‐dimensional V P and V S regional and local velocity models in southern California. The enhanced reconstructed regional results exhibit clear visual improvements, especially in the reconstructed V P / V S ratios, and better correlations with geological features. Moreover, the reconstructed regional V P , V S models outperform the original ones in comparison of simulated earthquake waveforms to observations. The improved fitting to observed waveforms extends beyond the domain of the overlapping region. The developed dictionary learning approach provides physically interpretable results and offers a powerful tool for additional applications of data enhancement in earth sciences.

Geochemistry & Geophysics↗

DOE OSTI2024

Selecting Appropriate Model Complexity: An Example of Tracer Inversion for Thermal Prediction in Enhanced Geothermal Systems

Abstract A major challenge in the inversion of subsurface parameters is the ill‐posedness issue caused by the inherent subsurface complexities and the generally spatially sparse data. Appropriate simplifications of inversion models are thus necessary to make the inversion process tractable and meanwhile preserve the predictive ability of the inversion results. In this study, we investigate the effect of model complexity on fracture aperture inversion and thermal performance prediction in a field‐scale EGS model. Principal component analysis was used to map the aperture field to a low‐dimensional latent space. The complexity of the inversion model was quantitatively represented by the percentage of total variance in the original aperture fields preserved by the latent space. Tracer, pressure and flow rate data were used to invert for fracture aperture through an ensemble‐based inversion method, and the inferred aperture field was used to predict thermal performance. With an over‐simplified aperture model, ensemble collapse occurred. The inverted aperture models failed to resolve necessary flow and transport features, leading to a biased thermal performance prediction. A complex aperture model involved excessive features and was prone to overinterpreting the inversion data. Both the tracer/pressure/flow rate data reproduction and thermal prediction showed significant uncertainties, making it difficult to properly estimate long‐term thermal performance. Fortunately, our results indicate that there exists an appropriate model complexity which can simultaneously match inversion data and predict thermal performance with an acceptable uncertainty. The quality of the fit of tracer data appears to be a useful indicator of such an appropriate model complexity.

15 GEOTHERMAL ENERGY↗

NASA NTRS1988

Significance of the late Archaean granulite facies terrain boundaries, Southern West Greenland

Three distinct episodes and occurrences of granulite metamorphism in West Greenland are described: (1) the oldest fragmentary granulites occur within the 3.6-Ga Amitsoq gneisses and appear to have formed 200 Ma after the continental crust in which they lie (Spatially associated rapakivi granites have zircon cores as old as 3.8 Ga, but Rb-Sr, whole-rock Pb-Pb, and all other systems give 3.6 Ga, so these granulites apparently represent a later metamorphic event); (2) 3.0-Ga granulites of the Nordlandet Peninsula NW of Godthaab, developed immediately after crustal formation in hot, dry conditions, are carbonate-free, associated with voluminous tonalite, and formed at peak metamorphic conditions of 800 C and 7 to 8 kbar (Synmetamorphic trondhjemite abounds and the activity of H2O has been indicated by Pilar to have varied greatly); and (3) 2.8-Ga granulites south of Godthaab, lie to the south of retrogressed amphibolite terranes. Prograde amphibolite-granulite transitions are clearly preserved only locally at the southern end of this block, near Bjornesund, south of Fiskenaesset. Progressively deeper parts of the crust are exposed from south to north as a major thrust fault is approached. Characteristic big hornblende pegmatites, which outcrop close to the thrust in the east, have been formed by replacement of orthopyroxene. Comparable features were not seen in South Indian granulites. It was concluded that no one mechanism accounts for the origin of all granulites in West Greenland. Various processes have interacted in different ways, and what happened in individual areas must be worked out by considering all possible processes.

Friend, C. R. L.↗

DOE OSTI2022

MCNP6.3 Workshop [Slides]

This workshop presentation revisits several new features of MCNP6.2 and tools. Additionally, it offers a preview of the new features and improvements included in the upcoming MCNP6.3 code release that are most relevant to the nuclear radiation protection and shielding communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Observational Evidence for Wind‐Driven Low‐Pass Filtering of Infrasound at Short Range

Infrasound from controlled explosions provides a unique opportunity to isolate atmospheric effects on propagation. We report observations from two campaigns in May and October 2024, each featuring 10‐ton TNT‐equivalent controlled surface chemical explosions recorded by a dense network of 31 single‐sensor stations within 23 km. Despite identical sources, the observed wavefields were very different. October signals followed a near‐unimodal period–distance trend, whereas May signals exhibited a pronounced azimuthal bifurcation in both period and celerity. Downwind paths largely preserved the short‐period baseline observed in October, while upwind paths showed systematically longer periods caused by wind‐driven low‐pass filtering. This study provides the first direct observational evidence that tropospheric winds can impose azimuth‐dependent low‐pass filtering at local ranges, without the influence of measured temperature inversions. Thus, the structure of the atmosphere can modify the spectral characteristics of low‐frequency acoustic waves even at a distance of only a few kilometers.

Geosciences↗

DOE OSTI2024

Stabilizing LiCoO 2 at 4.6 V by regulating anti-oxidative solvents

For LiCoO 2 (LCO) operating at high voltages (>4.5 V vs. Li/Li + ), the intensive side reactions between LCO and traditional ethylene carbonate (EC)-based electrolytes with LiPF 6 salts can produce plenty of corrosive species (such as HF and HPO 2 F 2 ), causing severe surface degradation. Herein, anti-oxidative fluoroethylene carbonate (FEC) and difluoroethylene carbonate (DFEC) were selected as co-solvents to reduce the generation of corrosive species. Besides, PF 6 − anions enrich the Helmholtz plane of the LCO/electrolyte interface and promote the formation of a robust cathode/electrolyte interphase (CEI) featuring LiF/Li x PO y F z /Li 3 PO 4 inorganics and P-containing organics under the synergy of fluorinated solvents, which significantly inhibits the catalysis of highly oxidative Co 4+ /O n− (0 < n < 2). Benefiting from the reduced corrosive species and reinforced CEI, the layered structure of the LCO surface is well preserved during long-term cycling, with a highly reversible O3/H1-3 phase transition. Consequently, a LCO||graphite pouch cell exhibits a remarkable capacity retention of 85.7% after 500 cycles in 3.0–4.55 V. Furthermore, this work provides a new insight into developing advanced functional electrolytes for high-voltage lithium-ion batteries.

Co/O loss↗

DOE OSTI2024

Parton distributions from boosted fields in the Coulomb gauge

We propose a new method to calculate parton distribution functions (PDFs) from lattice correlations of boosted quarks and gluons in the Coulomb gauge. Compared to the widely used gauge-invariant Wilson-line operators, these correlations greatly simplify the renormalization thanks to the absence of linear power divergence. Additionally, they enable access to larger off-axis momenta under preserved 3D rotational symmetry, as well as enhanced long-range precision that facilitates the Fourier transform. We verify the factorization formula that relates this new observable to the quark PDF at one-loop order in perturbation theory. Moreover, through a lattice calculation of the pion valence quark PDF, we demonstrate the aforementioned advantage and features of the Coulomb gauge correlation and show that it yields consistent results with the gauge-invariant method. This opens the door to a more efficient way to calculate parton physics on the lattice.

Baryons↗

DOE OSTI2025

Synthetic tensor gauge fields

Synthetic gauge fields have provided physicists with a unique tool to explore a wide range of fundamentally important phenomena. However, most experiments have focused on synthetic vector gauge fields. The very rich physics brought about by coupling tensor gauge fields to fracton phases of matter remains unexplored in laboratories. Here, we propose schemes to realize synthetic tensor gauge fields that address dipoles instead of single particles. A lattice tilted by a strong linear potential and a weak quadratic potential yields a rank-2 electric field for a dipole formed by a particle-hole pair. Such a rank-2 electric field leads to a new type of Bloch oscillations, which modulates the quadrupole moment and preserves the dipole moment of the system. In higher dimensions, the interplay between interactions and vector gauge potentials imprints a phase to the ring-exchange interaction and thus generates synthetic tensor gauge fields. Such tensor gauge fields make it possible to realize a dipolar Harper-Hofstadter model in laboratories. The resultant dipolar Chern insulators feature chiral edge currents of dipoles in the absence of net charge currents. Published by the American Physical Society 2025

Zhang, Shaoliang (ORCID:000000016635044X)↗

NASA NTRS1992

The Zhamanshin impact feature: A new class of complex crater?

The record of 10-km-scale impact events of Quaternary age includes only two 'proven' impact structures: the Zhamanshin Impact Feature (ZIF) and the Bosumtwi Impact Crater (BIC). What makes these impact landforms interesting from the standpoint of recent Earth history is their almost total lack of morphologic similarity, in spite of similar absolute ages and dimensions. The BIC resembles pristine complex craters on the Moon to first order (i.e., 'U'-shaped topographic cross section with preserved rim), while the ZIF displays virtually none of the typical morphologic elements of a 13- to 14-km-diameter complex crater. Indeed, this apparent lack of a craterlike surficial topographic expression initially led Soviet geologists to conclude that the structure was only 5.5 to 6 km in diameter and at least 4.5 Ma in age. However, more recent drilling and geophysical observations at the ZIF have indicated that its pre-erosional diameter is at least 13.5 km, and that its age is most probably 0.87 Ma. Why the present topographic expression of a 13.5-km complex impact crater less than 1 m.y. old most closely resembles heavily degraded Mesozoic shield craters such as Lappajarvi is a question of considerable debate. Hypotheses for the lack of a clearly defined craterlike form at the ZIF include a highly oblique impact, a low-strength 'cometary' projectile, weak or water-saturated target materials, and anomalous erosion patterns. The problem remains unresolved because typical erosion rates within the arid sedimentary platform environment of central Kazakhstan in which the ZIF is located are typically low; it would require at least a factor of 10 greater erosion at the ZIF in order to degrade the near-rim ejecta typical of a 13.5-km complex crater by hundreds of meters in only 0.87 Ma, and to partially infill an inner cavity with 27 cu km (an equivalent uniform thickness of infill of 166 m). Our analysis of the degree of erosion and infill at the ZIF calls for rates in the 0.19 to 0.38 mm/yr range over the lifetime of the landform, which are a factor of 10 to 20 in excess of typical rates for the Kazakhstan semidesert.

Garvin, J. B.↗

NASA NTRS1991

Very-to-barely remote sensing of prehistoric features under tephra in Central America

A wide variety of remote sensing instruments have been utilized to attempt to detect archaeological features under volcanic ash in Central America. Some techniques have not been successful, such as seismic refraction, for reasons that are not difficult to understand. Others have been very successful and provide optimism for archaeologists witnessing the destruction of unburied sites throughout Central America. The sudden burial of buildings, gardens, and footpaths by volcanic ash can preserve them extremely well providing a rich data base for understanding human life and culture at certain points in time.

Sheets, Payson D.↗